Mercurial > repos > deepakjadmin > padel_descriptors_test5
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| author | deepakjadmin |
|---|---|
| date | Fri, 30 Dec 2016 03:12:08 -0500 |
| parents | 662b81ac6217 |
| children |
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54719543 -OEChem-09031415183D 95 97 0 1 0 0 0 0 0999 V2000 -2.9588 -0.2606 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 -2.0692 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -4.2209 -0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 2.6003 1.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2167 4.2077 2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 -0.5103 -0.7515 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0346 -0.2296 1.9716 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 1.6253 1.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0227 -1.5656 -0.7358 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3339 -1.4378 -2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 0.0261 -2.4357 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3109 -2.5627 0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3856 0.6678 -1.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2634 -3.9459 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 -1.9385 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 2.0098 -0.9273 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0594 -4.3202 0.6999 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4397 -4.9094 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -2.8846 1.2574 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5744 0.5528 -3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6082 1.8710 -0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 2.7288 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 -5.2541 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 -2.0606 0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -2.7805 2.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 3.6159 0.2186 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4671 3.6293 1.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3258 3.2068 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 -4.6835 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 2.2453 1.9777 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6757 5.0179 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9268 1.5515 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8663 2.4061 3.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 2.2658 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 1.5264 -0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 0.8175 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 1.5624 -1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 0.1445 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4145 0.8896 -2.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5585 0.1805 -2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5985 0.8056 1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 -0.5214 -3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7498 -2.1055 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -1.6432 -2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 0.1481 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7954 -2.6037 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3274 0.7425 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 -3.9063 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 -4.3668 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0275 -1.1505 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -2.8611 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 2.6501 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -5.1309 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3349 -5.8546 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 -2.4007 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 0.4557 -3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 1.6102 -3.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -0.0021 -4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 1.3688 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8963 1.2556 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1754 -5.4501 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -6.2234 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9524 -1.2105 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2534 -2.0989 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -2.9855 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -3.3297 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -1.7341 2.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -3.1639 3.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 3.1771 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -5.1110 -0.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 4.2939 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0972 3.7213 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0617 3.8710 -1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4094 3.0509 -0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 -4.4661 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 -5.4180 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 -3.7759 2.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 1.5901 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3826 5.5110 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7827 5.6447 -0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 4.9703 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 1.3984 -0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 0.5415 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 1.4659 3.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 2.6797 4.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 3.1847 3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 5.1411 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0155 3.2558 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 2.4762 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 2.1106 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 0.9296 -3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -0.1339 -3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 -1.6006 -3.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 -0.3775 -4.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -0.2339 2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 70 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 87 1 0 0 0 0 6 38 1 0 0 0 0 7 41 1 0 0 0 0 7 95 1 0 0 0 0 8 41 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 24 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 25 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 28 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 1 0 0 0 0 23 29 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 26 69 1 0 0 0 0 27 30 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 32 34 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 35 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 41 1 0 0 0 0 37 39 2 0 0 0 0 37 90 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 91 1 0 0 0 0 40 42 1 0 0 0 0 42 92 1 0 0 0 0 42 93 1 0 0 0 0 42 94 1 0 0 0 0 M CHG 1 6 -1 M END > <PUBCHEM_COMPOUND_CID> 54719543 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 116 220 167 112 88 137 175 119 182 32 23 58 159 126 148 97 140 55 171 207 6 70 127 95 203 105 130 100 107 170 204 65 162 150 92 78 106 200 33 169 25 108 36 199 195 202 158 68 38 72 142 80 152 122 177 29 117 214 44 91 101 187 37 146 125 194 39 84 154 165 201 205 144 62 189 151 18 45 109 123 164 54 178 53 156 173 103 181 221 161 213 163 138 64 141 196 128 50 155 160 120 136 46 113 71 216 42 131 69 27 15 22 77 209 133 12 9 63 212 96 5 121 99 192 28 210 153 86 76 2 172 180 191 10 61 185 184 147 14 41 66 56 26 197 166 215 157 87 85 73 89 190 13 198 81 118 59 211 21 206 193 135 124 75 217 24 48 90 79 57 168 60 94 17 186 139 174 31 4 16 8 179 52 143 83 114 129 115 3 208 104 74 35 149 93 51 7 98 47 219 82 145 134 183 49 67 188 30 176 43 102 11 218 19 40 34 111 132 110 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.56 12 0.28 13 0.28 16 0.06 17 0.28 19 0.28 2 -0.56 22 0.45 26 0.06 27 0.28 3 -0.68 34 0.14 35 -0.14 36 0.09 37 -0.15 38 -0.17 39 -0.15 4 -0.57 40 -0.14 41 0.63 42 0.14 5 -0.68 6 -0.83 7 -0.65 70 0.4 8 -0.57 87 0.4 9 0.28 90 0.15 91 0.15 95 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 28 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 3 7 8 41 anion 5 1 9 10 11 13 rings 6 2 12 14 17 18 19 rings 6 35 36 37 38 39 40 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0342F43700000001 > <PUBCHEM_MMFF94_ENERGY> 131.8219 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.422 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18263659484539413051 11285246 1 18340780285819332492 11828532 37 17685759625380542707 12202916 173 17698126846211619612 12522641 126 17544752331970773253 12712778 12 18192127486718040768 12788726 201 18190192349978500701 14725015 67 18123734603448004331 15351339 4 18338790135154843827 17627616 140 17978518533127344916 17809404 112 17628925818238706090 17974551 9 17270344302890067281 18603816 31 18043811975636130298 19319366 153 18268418058456883397 19611394 137 18128525154732027048 20764821 26 18410565180521495707 21792965 302 17471321881516144860 22223350 30 17541108992722535027 22440779 20 16695046709324794404 3493558 16 18049428262801577299 474144 1 17763186834485555925 9961470 85 18121758557223799403 > <PUBCHEM_SHAPE_MULTIPOLES> 817.39 10.29 7.69 3.26 9.05 6.09 0.77 -2.78 5.22 -5.43 -4.95 2.84 -0.84 -0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 1691.885 > <PUBCHEM_SHAPE_VOLUME> 468.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 54682933 -OEChem-09031415183D 54 57 0 1 0 0 0 0 0999 V2000 4.4076 -2.3742 2.1161 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -0.0873 -2.2705 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 -2.8764 0.8217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 2.4604 -1.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 0.4865 -3.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 -0.0425 2.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 1.9803 -1.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4296 3.2347 1.7045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 2.8651 -0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0954 -1.3755 -0.0274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 2.8004 1.9128 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6232 -1.2967 -0.4715 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6403 0.0032 -1.3238 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2554 -1.5726 0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9124 -1.5290 -0.7681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7645 -1.2938 0.5718 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8998 -0.1812 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 0.1221 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 1.2582 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -0.0301 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -1.8768 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 1.2507 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8431 0.7619 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 -0.7539 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 0.5324 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 -2.5423 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1182 -1.4322 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 -3.1549 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 2.5243 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 -0.9374 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 1.5841 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0235 0.1169 1.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 1.3756 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -2.1497 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0846 -0.8609 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -2.2714 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -2.1393 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7816 0.7672 -2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4625 -3.5197 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6386 -2.4201 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 -3.4630 -0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 -2.6993 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 -2.2152 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2465 -0.4716 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1013 -1.6377 0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -3.9432 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -3.4903 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 3.2091 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.9830 -2.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8042 -0.0152 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4818 2.1902 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 2.1836 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8979 3.6497 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 3.4339 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 29 2 0 0 0 0 9 31 1 0 0 0 0 9 54 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54682933 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.18 10 -0.81 11 -0.8 13 0.48 14 0.28 15 0.28 16 0.33 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 0.49 21 -0.17 22 0.03 23 0.05 24 0.03 25 0.03 26 0.27 27 0.27 28 -0.3 29 0.62 3 -0.68 30 0.18 31 0.08 32 -0.15 33 -0.15 38 0.4 39 0.4 4 -0.53 46 0.15 47 0.15 48 0.45 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 22 anion 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 donor 6 12 13 14 15 17 18 rings 6 12 13 16 19 20 22 rings 6 15 17 21 23 24 25 rings 6 24 25 30 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 132 > <PUBCHEM_CONFORMER_ID> 0342653500000001 > <PUBCHEM_MMFF94_ENERGY> 118.1812 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.424 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 15410331195344744528 1100329 8 15450825761993300366 11578080 2 18187080620698547277 11595378 159 17775564268881640658 11640471 11 17345455012800088894 12156800 1 14307557913295891167 12363563 72 16153428363254269934 12422481 6 17676495995551013897 12633257 1 18191304884253040776 12788726 201 18127987483927188249 12892183 10 18343579621117352362 13140716 1 17971177154587932990 13224815 77 18187366523722859158 133893 2 16734985386370196399 13583140 156 17416955154232374410 14223421 5 18336826399103195238 14341114 328 18129953389274034955 14747281 78 12964925951526992555 14787075 74 18196369453658821247 15840311 113 18265343820505099489 17349148 13 18334573593998604974 17809404 112 15936408995968418280 17974551 9 17759828960297091784 18981168 100 15912774877401855413 20715895 44 18188760657623211309 21756936 100 18059294374781297712 21864079 5 18273213080421396184 23419403 2 17043699874580141287 23559900 14 17628666088390725983 3459 110 18337953389842131792 392239 28 18270400623660345787 404807 14 17682658650307717115 460360 51 17968373434317954710 469060 322 18272093854440155465 57527293 21 17203620276566066919 57527585 21 15697442109682800609 6287921 2 18341906151366605774 7097593 13 18194973932790130550 > <PUBCHEM_SHAPE_MULTIPOLES> 624.08 9.39 3.43 2.34 3.35 0.61 -0.53 -1.27 5.19 -0.23 1.02 -0.87 0.71 -1.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1376.123 > <PUBCHEM_SHAPE_VOLUME> 333.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 54680690 -OEChem-09031415183D 53 56 0 1 0 0 0 0 0999 V2000 4.5587 -3.2201 1.2030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 0.9692 -2.1757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 -1.4748 1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 2.0015 -2.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 2.5685 0.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2696 2.4752 -0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 -1.3452 1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 2.3725 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 1.8072 3.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 -1.2757 -1.4107 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 1.4603 2.3442 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5873 -0.9737 -0.9851 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5594 0.5649 -1.0694 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4637 -1.5094 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -1.0897 -0.5454 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9458 -1.4865 -0.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0271 0.4017 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 1.0622 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0274 -1.6258 0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0985 1.2383 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 -0.7865 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 0.6172 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 -0.9175 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 1.1124 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3947 0.4269 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2837 -1.8410 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 -1.8666 -2.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -1.5808 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 1.3529 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 1.0775 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -0.9220 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8115 0.4068 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -1.3917 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 -2.6063 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -1.1748 0.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1179 -1.5472 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -2.5569 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 -2.6990 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 1.9396 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -1.3035 -3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 -2.9128 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1688 -2.8745 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7149 -1.2288 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0567 -1.8447 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5916 -1.8426 -3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4807 -0.5313 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 2.8992 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 2.8414 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 -1.4256 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 0.9071 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 1.0718 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1475 1.9449 3.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7228 2.6271 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 13 1 0 0 0 0 2 39 1 0 0 0 0 3 19 1 0 0 0 0 3 46 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 47 1 0 0 0 0 6 24 1 0 0 0 0 6 48 1 0 0 0 0 7 21 2 0 0 0 0 8 30 1 0 0 0 0 8 53 1 0 0 0 0 9 29 2 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 27 45 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54680690 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.18 10 -0.81 11 -0.8 13 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.42 2 -0.68 20 -0.06 21 0.49 22 0.03 23 -0.14 24 0.05 25 0.03 26 0.27 27 0.27 28 0.18 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 46 0.4 47 0.45 48 0.45 49 0.15 5 -0.53 50 0.15 51 0.37 52 0.37 53 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 22 anion 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 13 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 23 25 28 30 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 132 > <PUBCHEM_CONFORMER_ID> 03425C7200000001 > <PUBCHEM_MMFF94_ENERGY> 102.8934 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.413 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 14763806207623531061 10928967 22 18115873997300699586 11007060 377 18113899420772525752 11135609 201 16055450964535652850 11552529 35 18271240650745114834 11578080 2 18126536103442015157 12107183 9 17908987608679301274 12166972 35 18192706963642436823 12236239 1 18342173414406998511 12422481 6 18263936435971217584 12596602 18 17989204871970166376 12633257 1 18271813358795095904 12714826 92 15068633686021274089 12788726 201 17846220007528076063 13140716 1 18116149965774960470 13224815 77 17749104470404543790 13544653 18 17967249789115701910 13583140 156 17822287921299498958 13726171 33 16629700559784546776 13782708 43 15864647166637895947 14068700 675 17773860069288380727 14294032 229 17346330259001060945 14341114 328 18272944812179288816 14739800 52 17630880711231819528 14849402 71 18198619021103103408 15163728 17 15983158955135032081 15361156 5 17604714348650577212 17349148 13 18342449387261623278 17980427 23 18343591745942027877 19377110 9 18272080630778961642 200 152 18337661005754140335 20511986 3 18412259524314928593 20739085 24 18188788175341370540 21033648 29 16732975461887337782 21033650 10 17344938341282876994 23557571 272 16486986115014499079 23559900 14 17095513028482724006 25147074 1 18342463668006672749 3633792 109 18335972117713956823 392239 28 17822013129476524298 4015057 19 17458899439867615549 460360 51 18189338978984925830 5104073 3 18187635861501812896 5283173 99 16661746830855066119 57527295 17 16734361912392286671 7808743 9 17489319533578667321 9849439 229 16698106456737177497 > <PUBCHEM_SHAPE_MULTIPOLES> 603.5 11.83 2.8 2.2 7.91 0.05 -0.51 3.09 -2.59 0.53 -0.22 -3.29 -0.55 -3.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1328.939 > <PUBCHEM_SHAPE_VOLUME> 323.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 54679384 -OEChem-09031415183D 60 63 0 1 0 0 0 0 0999 V2000 -2.7815 -1.2802 -1.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -2.4911 -1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -2.4267 0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 -2.9097 -0.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 1.8479 1.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 -3.0051 -0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 -1.1008 3.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2077 1.2076 -1.5204 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 2.4913 0.5746 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -0.7058 2.7213 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 0.7727 -1.1575 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8667 -0.7518 -0.9483 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5494 1.3726 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 0.7310 -0.8350 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0446 1.4929 -0.6841 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7281 -0.7720 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 -1.4272 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 1.3176 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 -1.1283 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 1.0846 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 0.4831 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 -0.2825 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7681 -1.5354 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0797 -0.9121 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 1.0979 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9394 1.5698 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3832 1.9233 -1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2706 -1.6551 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4913 -0.7379 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5516 0.3417 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -1.0330 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7166 3.3945 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 3.0263 1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 0.9746 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 1.2773 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 2.4501 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 1.0022 -1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 2.5741 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 1.4034 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 2.3345 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 -2.2231 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7997 1.4623 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1898 2.9873 -0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2015 1.8631 -1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5671 2.5960 -3.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2404 0.8844 -3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8555 1.4926 -3.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 -2.5867 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 -3.1853 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5095 0.8119 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4152 -1.6095 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 -0.4016 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2748 -0.9949 3.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 -3.3267 -0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2862 2.9752 2.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7899 3.4647 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 3.0531 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 4.4009 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 2.4655 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 4.0734 1.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 41 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 48 1 0 0 0 0 4 23 1 0 0 0 0 4 49 1 0 0 0 0 5 20 2 0 0 0 0 6 28 1 0 0 0 0 6 54 1 0 0 0 0 7 29 2 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 25 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 29 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 25 30 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 55 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54679384 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 8 4 5 6 3 13 11 10 2 12 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.68 10 -0.8 12 0.48 14 0.14 15 0.33 16 -0.12 17 0.49 18 0.14 19 -0.06 2 -0.57 20 0.49 21 -0.14 22 0.03 23 0.05 24 0.03 25 0.1 26 0.27 27 0.27 28 0.08 29 0.62 3 -0.53 30 -0.15 31 -0.15 32 0.37 33 0.37 4 -0.53 41 0.4 48 0.45 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.53 7 -0.57 8 -0.81 9 -0.84 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 22 anion 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 cation 6 11 12 13 14 16 17 rings 6 11 12 15 19 20 22 rings 6 14 16 18 21 23 24 rings 6 21 24 25 28 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 288 > <PUBCHEM_CONFORMER_ID> 0342575800000001 > <PUBCHEM_MMFF94_ENERGY> 126.8732 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.33 > <PUBCHEM_SHAPE_FINGERPRINT> 11045977 3 18113903706606392898 11370993 144 18336836294560204128 11640471 11 16629691609235906027 12236239 1 17345740894429264677 13140716 1 18412827975736204070 13224815 77 18335701667633269804 13583140 156 18260829271903694074 14950920 106 18335714835770852594 15361156 5 18259985955486620812 17349148 13 16845280631683477844 1813 80 15502951829775205383 20554085 129 16589412100533362973 20681651 13 17988636462485654902 20739085 24 18335428997672176052 20775530 9 14565379654708654577 21033648 144 18339908368719169388 21033648 29 18260541242981008752 21033650 10 14835858299903304890 21133410 52 16389326689520084210 21756936 100 16916520257900645384 21792961 116 18118690912353705390 22122407 14 18130793304684380489 22907989 373 16486402334369582911 23559900 14 17677338199613854006 23569943 247 17199112107062398022 335352 9 18342165636890995838 3380486 145 18264215867229316825 3459 110 18337401555116840818 3552219 110 17629202891011159959 376196 1 17901079959796907893 4015057 19 18339344319212155677 460360 51 18201443588320650214 469060 322 18048315840854893607 5081480 168 16627463990093139044 5104073 3 18339350951110451314 5252454 2 18057612160328949776 57724786 102 18341338811998708200 602551 16 16805334287983822226 9849439 229 13971739849629403883 > <PUBCHEM_SHAPE_MULTIPOLES> 623.1 12.28 3.24 2.29 6.13 0.41 1.21 5.11 2.62 3.04 -0.17 -4.17 -0.14 2.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1368.228 > <PUBCHEM_SHAPE_VOLUME> 330.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 54676345 -OEChem-09031415183D 56 59 0 1 0 0 0 0 0999 V2000 -4.4756 -1.9659 -2.3378 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -0.5329 2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2071 -2.7355 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.0266 3.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7892 2.1249 1.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 1.7864 2.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 0.1957 -2.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 2.9646 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 2.9973 -1.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 -1.5375 -0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3861 3.3123 -1.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 -1.4325 0.2429 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8750 -1.6167 0.5880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2522 -1.5272 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 -0.2816 1.2805 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7441 -1.3240 -0.8252 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3048 -1.8879 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8001 -0.3592 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4738 -0.1976 2.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 1.0771 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0558 -0.6097 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7486 0.0524 -1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 0.6496 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 1.2487 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 0.6015 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1461 -2.6398 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -0.6428 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 -2.8251 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 -1.4703 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 1.7493 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5571 2.5960 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 0.5040 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5211 1.6996 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7325 -2.3828 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -2.4658 1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 -2.4239 -1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 -0.6716 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -2.0538 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6746 -3.5928 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1395 -2.8939 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 -2.0552 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 0.2343 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -3.5745 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6353 -2.8287 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 -3.6510 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -3.0563 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 -2.1227 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 -0.4485 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 -1.7773 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 1.7820 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 1.6681 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5876 0.4983 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 2.5874 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5109 2.9395 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3559 4.2556 -1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9295 3.6198 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 50 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 56 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 32 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 33 1 0 0 0 0 32 33 2 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54676345 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 1 5 4 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.18 10 -0.81 11 -0.8 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 0.18 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 42 0.4 43 0.4 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 24 anion 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 132 > <PUBCHEM_CONFORMER_ID> 03424B7900000002 > <PUBCHEM_MMFF94_ENERGY> 117.4108 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.431 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17979031022270044872 11578080 2 18202844357766360232 11595378 159 8358250458646249821 11640471 11 17532073046849995331 12156800 1 14137144923734268397 12160290 23 15910272358919687874 12166972 35 18341608183525165038 12363563 72 16200432446597356371 13224815 77 17988923413888669647 15238133 3 17024296432022946696 15664445 248 17623562456157381777 17349148 13 18272368611961615242 17809404 112 15410611424501552925 17980427 23 17903317671759165952 1813 80 16738587150229858762 18981168 100 16226338108836950864 20775438 99 16981760970653125639 21033648 29 15357696366689584805 21756936 100 14418145023349051798 21781051 124 18410289208505984939 21864079 5 18261107483132508405 22907989 373 18339930419645210023 23419403 2 17341776012787091520 23559900 14 18130492085563200307 238 59 18197224860778449340 25222932 49 16341142597480785679 3388396 114 18338517576778770917 469060 322 10416524960154332354 474 4 16009018527779723087 495365 180 15286179728193781275 5252454 2 15864076442466659545 57527295 17 17604163583704399642 5895379 119 18410565171937088736 7399639 24 17466254206331765594 9709674 26 18129364034183613115 9981440 41 17756151442385830008 > <PUBCHEM_SHAPE_MULTIPOLES> 624.08 9.25 3.39 2.42 1.87 1.24 -0.65 -1.33 5.59 -0.49 0.8 -0.38 0.21 -1.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 1373.74 > <PUBCHEM_SHAPE_VOLUME> 333.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 54676344 -OEChem-09031415183D 56 59 0 1 0 0 0 0 0999 V2000 -0.3344 2.5318 -1.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4976 0.7878 2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 0.6242 3.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 -1.8853 1.9103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -1.1794 2.1773 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -0.8354 -2.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8159 -2.4633 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 -3.4606 -0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 1.1415 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 -3.5006 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5504 1.3889 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9637 1.8304 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2156 1.4863 -0.7954 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4693 0.4333 1.2431 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7220 0.9902 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3160 2.0946 -0.5828 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0558 0.7354 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 0.6173 2.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -1.0339 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1546 0.8396 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -0.4650 -1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -0.1922 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1011 -1.4631 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0463 -0.2397 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 3.1255 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 0.7846 -1.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2152 2.5107 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 0.7857 -1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8728 -1.3594 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 -2.8984 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9019 -0.3305 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -1.4012 -1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 2.4083 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.7652 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 0.5573 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.5943 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 2.5245 -1.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3904 2.7679 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 4.0681 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0889 3.3491 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 3.3632 -1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 0.1231 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1829 1.6188 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 2.7477 1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 3.2542 -0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 2.6580 0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0102 1.3195 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 -0.2913 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 1.0284 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 -1.3803 2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -1.0102 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 -0.3632 -2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -2.2679 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 -2.9969 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -4.4885 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 -3.1234 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54676344 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 7 3 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 40 1 -0.68 10 -0.8 12 0.14 13 0.28 14 0.48 15 0.33 16 0.14 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 26 -0.15 27 0.27 28 0.27 29 0.08 3 -0.57 30 0.62 31 -0.15 32 -0.15 4 -0.53 41 0.4 42 0.4 43 0.15 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 23 anion 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 23 rings 6 12 16 17 20 22 24 rings 6 20 24 26 29 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 420 > <PUBCHEM_CONFORMER_ID> 03424B7800000001 > <PUBCHEM_MMFF94_ENERGY> 106.7304 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.431 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 14996869674684043238 10764073 3 17830780575130425331 107951 10 17822022981852328843 10863032 1 18339639052731400637 11578080 2 18058444472860814721 11595378 159 11602827912305086632 11640471 11 12468909979246986624 12173636 292 15502374517297827605 12363563 72 16128656353480048664 12553582 1 18339375063151789624 12596599 1 18272665553711190030 12788726 201 18127138472315128784 13224815 77 18202008754682774526 13782708 43 16342562029482010959 15664445 248 17402599144788638567 17349148 13 17489033673202983005 17809404 112 17489295400389721086 17980427 23 17024860709818114956 18981168 100 14274001217562711259 19319366 153 17531246102410774482 20764821 26 17984165685531942758 20775530 9 17769375259774392814 21781051 124 18201434801550947951 22393880 68 18339367478239642716 23227448 37 15575298556536853605 23419403 2 13447370139718333033 23559900 14 18130782386914085976 238 59 17317889410209645510 3027735 51 17913493432645790375 35225 105 15336350439237239618 4280585 95 18411131421353405558 463206 1 18336263427992065434 6442390 28 15213311793870126193 > <PUBCHEM_SHAPE_MULTIPOLES> 601.63 8.76 3.33 2.24 2.78 1.59 -0.93 0.43 4.63 -1 0.6 -0.05 0.03 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 1329.493 > <PUBCHEM_SHAPE_VOLUME> 317.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 54675785 -OEChem-09031415183D 54 57 0 1 0 0 0 0 0999 V2000 2.4955 -0.3804 2.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -2.7316 -1.3641 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1901 2.1920 1.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -0.1352 3.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.5277 -2.4613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0697 1.4384 2.0568 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 3.3493 -1.3809 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9984 2.4486 0.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0658 -1.1690 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 3.3819 -1.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -1.3248 0.2455 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4682 -0.1950 1.3020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2633 -1.5560 -0.5726 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9448 -1.7590 0.3655 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7595 -1.0677 -0.7144 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0545 -0.5453 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 -0.2930 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6116 1.1995 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 0.3177 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2558 -2.0872 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 1.4465 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 0.3449 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2047 -0.9705 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 0.2103 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -2.4623 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 -0.9788 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -3.3682 -0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 2.8135 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 -1.0529 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0199 1.2605 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0646 -0.0041 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9877 1.1503 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -2.2730 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 -0.7250 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7229 -2.6119 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.7883 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 0.3873 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 -3.4808 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6061 -2.5406 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -3.3015 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -2.6059 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0281 -1.6300 -1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 0.0621 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1091 -1.1974 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -4.1744 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5344 -3.6662 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 3.0586 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 -1.9302 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3268 1.3881 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8084 -0.0880 -2.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6818 1.9621 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 2.8975 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 4.3226 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6969 3.0348 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 37 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 18 1 0 0 0 0 3 47 1 0 0 0 0 4 17 2 0 0 0 0 5 19 2 0 0 0 0 6 22 1 0 0 0 0 6 49 1 0 0 0 0 7 28 2 0 0 0 0 8 30 1 0 0 0 0 8 54 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 28 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54675785 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.68 10 -0.8 12 0.48 13 0.28 14 0.28 15 0.33 16 -0.12 17 0.49 18 -0.06 19 0.49 2 -0.68 20 -0.17 21 0.03 22 0.05 23 0.03 24 0.03 25 0.27 26 0.27 27 -0.3 28 0.62 29 -0.15 3 -0.53 30 0.08 31 -0.15 32 -0.15 37 0.4 38 0.4 4 -0.57 45 0.15 46 0.15 47 0.45 48 0.15 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.81 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 21 anion 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 cation 6 11 12 13 14 16 17 rings 6 11 12 15 18 19 21 rings 6 14 16 20 22 23 24 rings 6 23 24 29 30 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 168 > <PUBCHEM_CONFORMER_ID> 0342494900000001 > <PUBCHEM_MMFF94_ENERGY> 107.1455 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.426 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18340488992383463070 10930396 42 18049688929706166386 11578080 2 18202277039868148032 11640471 11 17678156369487844731 11828532 37 17416662792430875597 12107698 1 18187372064404919795 12166972 35 18342451526139336647 12363563 72 16056883532948459443 12892183 10 9871478633677816751 13004483 165 18044648695126206554 13134695 92 18186806833871005694 13224815 77 17967807276134505373 13583140 156 17749112175697621171 14341114 328 8646475345381656855 15238133 3 17096911499883514289 17349148 13 18202280264781951259 17980427 23 17846505811826332064 1813 80 17028504194372145714 18335252 114 18044359553679897733 18981168 100 16371292254286221848 192875 21 18342455919853892287 20775438 99 16480170376016363599 21033648 29 16081090385298656757 21781051 124 18410569618325758799 22393880 68 18197232531943078572 22907989 373 18058465364150758757 23559900 14 18200864162567083011 238 59 18267313207873678141 340366 18 18410009940129367983 57527295 17 17749395909879902682 5895379 119 18341328911798391157 7399639 24 17321855365625168074 9981440 41 17612594831839034096 > <PUBCHEM_SHAPE_MULTIPOLES> 601.63 8.95 3.34 2.21 3.62 1.09 -1.01 0.02 4.53 -0.98 1.14 -0.39 0.44 -1.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 1335.174 > <PUBCHEM_SHAPE_VOLUME> 315.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 54675776 -OEChem-09031415183D 56 59 0 1 0 0 0 0 0999 V2000 2.5914 -0.7645 2.1648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1086 -2.7046 -1.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.4970 3.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 1.9068 1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 1.3311 2.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 0.6557 -2.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 2.6293 0.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 3.3074 -1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -1.3482 -0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 3.4533 -0.7408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 -1.4318 0.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9469 -1.7735 0.1959 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2355 -1.4889 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 -0.4377 1.2383 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7293 -1.1214 -0.9234 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3269 -2.0242 -0.4819 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9837 -0.6463 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -0.5394 2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 1.0072 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -0.7450 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 0.3303 -1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9156 0.3160 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.3778 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 0.3627 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -2.9795 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 -0.6881 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -2.7162 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -1.0834 -1.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 1.5087 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3478 2.7992 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9038 0.4527 -1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7124 1.5517 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6862 -2.4445 0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6878 -2.6960 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 -2.2862 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 -0.5560 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -1.7393 -1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 -3.9344 0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1187 -3.2257 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3936 -2.5533 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -0.0850 2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 -3.5467 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -1.5409 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5748 -2.8806 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8627 -3.4612 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -2.9353 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 -1.6178 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2152 -0.0146 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 -1.3965 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 1.4349 2.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 1.1584 2.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 0.4811 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3275 2.4352 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2688 2.9930 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 4.4375 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 3.3010 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 16 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 22 1 0 0 0 0 5 51 1 0 0 0 0 6 21 2 0 0 0 0 7 29 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 30 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 31 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 54675776 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.68 10 -0.8 12 0.14 14 0.48 15 0.33 16 0.42 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 26 -0.15 27 0.27 28 0.27 29 0.08 3 -0.57 30 0.62 31 -0.15 32 -0.15 4 -0.53 41 0.4 42 0.4 43 0.15 5 -0.53 50 0.45 51 0.45 52 0.15 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 23 anion 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 23 rings 6 12 16 17 20 22 24 rings 6 20 24 26 29 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 168 > <PUBCHEM_CONFORMER_ID> 0342494000000001 > <PUBCHEM_MMFF94_ENERGY> 109.1863 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18264768946926080973 10764073 3 17909787082724417352 11578080 2 18060696213124888128 11640471 11 17823396340720926579 11828532 37 17345447402814652445 12156800 1 14570902226537475545 12160290 23 15623731962057179651 12166972 35 18272364244016480239 12363563 72 15698000729965853307 12892183 10 9655581824618987639 13004483 165 18047465626742071418 13134695 92 18188778245392747950 13224815 77 18261672683469444507 13583140 156 17603584102368582715 14341114 328 8285900402688874694 15163728 17 17606410005986857172 15238133 3 17315056784366834993 17349148 13 18059855013150848191 17980427 23 17761447699185452096 1813 80 17101128019787158730 18335252 114 18046050576777990557 18981168 100 16660649612687045344 19930381 70 17618229850316174917 20775438 99 16552224641480789999 21033648 29 16515409564318853125 21731516 1 14548477854365412505 21781051 124 18412538822191976711 22907989 373 18130800005133268905 23419403 2 17128136509690034176 23559900 14 18201145620326936255 238 59 18125447650795493244 340366 18 18411700963253548783 35225 105 13927154579702596761 46194498 28 18265343965405444182 469060 322 10345033644643035002 474 4 16588011451146016831 57527295 17 17894640274959629754 5895379 119 18341605993086855048 7399639 24 17540276640475428290 9709674 26 17845352479879084283 9981440 41 17758115178648014072 > <PUBCHEM_SHAPE_MULTIPOLES> 601.63 8.92 3.36 2.23 1.98 1.41 -0.94 0.19 4.91 -0.86 0.66 -0.19 0.08 -0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 1332.188 > <PUBCHEM_SHAPE_VOLUME> 316.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 24776148 -OEChem-09031415183D 79 82 0 1 0 0 0 0 0999 V2000 -4.9039 0.7621 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1800 0.9899 2.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7288 -0.7509 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -0.7880 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6108 0.0258 -1.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6939 -2.9954 0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 1.4771 -1.8098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -0.7040 1.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 2.6412 -2.2130 O 0 5 0 0 0 0 0 0 0 0 0 0 4.1380 -0.9566 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5662 1.6549 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4867 -2.0404 -0.7772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3907 1.1797 -0.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8331 1.0945 1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2868 0.8167 0.9566 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4397 -0.5945 0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3783 -0.8530 -0.6884 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9871 -0.5777 -0.1223 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4559 0.3615 2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 2.6020 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4978 1.2716 1.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7157 -0.6045 -0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2488 -2.0147 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 0.3516 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 -1.3880 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 0.5240 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -0.2562 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -1.2166 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 1.1879 -2.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -0.0450 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 1.0039 -0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 1.7397 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 0.1824 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7213 0.5673 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1124 0.2782 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8184 -0.0827 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2755 -0.4273 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 1.5779 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3091 1.2891 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2118 1.9388 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4802 -1.8155 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5495 -2.2957 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7426 -1.4149 0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6872 -3.6962 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5346 1.5448 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3261 -1.3082 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -1.8706 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 -1.2862 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0262 0.7357 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6300 -0.7164 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3887 0.4889 2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8547 3.1721 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3198 2.9699 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 2.8307 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2893 0.9114 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0113 1.7958 2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0553 0.3493 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5264 1.9219 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 -2.1516 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -1.8377 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9048 -1.2006 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0217 -2.8994 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8894 1.2407 -3.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5019 0.7861 -2.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 2.2019 -2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 2.1378 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -0.8669 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0930 -0.5245 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1721 0.1939 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0874 2.0903 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3507 2.7248 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6554 -2.5062 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 2.3680 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6411 -0.9199 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6593 -2.0157 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9103 -0.6602 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7863 -4.2882 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8534 -3.6818 2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5298 -4.2052 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 23 1 0 0 0 0 4 18 1 0 0 0 0 4 22 1 0 0 0 0 5 17 1 0 0 0 0 5 55 1 0 0 0 0 6 23 2 0 0 0 0 7 26 1 0 0 0 0 7 32 1 0 0 0 0 8 30 2 0 0 0 0 9 32 1 0 0 0 0 10 33 2 0 0 0 0 11 39 1 0 0 0 0 11 73 1 0 0 0 0 12 23 1 0 0 0 0 12 61 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 33 1 0 0 0 0 13 66 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 60 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 34 36 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 39 2 0 0 0 0 36 67 1 0 0 0 0 37 41 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 40 71 1 0 0 0 0 41 42 2 0 0 0 0 41 72 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 M CHG 1 9 -1 M END > <PUBCHEM_COMPOUND_CID> 24776148 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 63 60 189 68 170 84 81 41 106 56 140 168 9 133 108 88 150 186 116 95 180 91 58 66 73 171 191 122 105 167 172 149 43 118 59 94 115 71 129 142 130 36 127 161 169 131 102 117 184 120 166 139 134 90 174 45 57 97 82 65 164 55 175 61 193 188 141 23 156 126 165 93 179 76 96 100 83 125 124 34 177 148 151 192 190 79 40 160 113 194 135 123 178 54 30 153 72 132 62 187 119 99 92 154 39 13 183 22 114 28 112 145 29 31 104 101 109 196 155 1 185 48 50 46 32 11 98 110 77 163 138 182 80 162 176 35 152 64 107 85 78 67 6 38 89 159 121 2 47 146 111 136 5 33 42 18 157 137 87 53 158 26 4 69 44 21 181 27 103 75 197 143 20 51 10 128 70 19 144 12 37 25 52 15 3 195 173 86 74 147 17 49 7 16 24 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 53 1 -0.56 10 -0.57 11 -0.53 12 -0.8 13 -0.54 14 0.28 15 0.28 16 0.28 17 0.28 18 0.56 2 -0.56 21 0.28 22 0.08 23 0.78 24 -0.14 25 -0.15 26 0.08 27 0.09 28 -0.15 29 0.14 3 -0.43 30 0.47 31 0.12 32 -0.07 33 0.54 34 0.09 35 -0.14 36 -0.15 37 0.28 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.29 42 -0.28 43 0.14 44 0.14 5 -0.68 55 0.4 59 0.15 6 -0.57 60 0.15 61 0.37 62 0.37 66 0.37 67 0.15 7 -0.16 70 0.15 71 0.15 72 0.15 73 0.45 8 -0.57 9 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 13 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 14 19 20 hydrophobe 3 42 43 44 hydrophobe 6 1 14 15 16 17 18 rings 6 22 24 25 26 27 28 rings 6 34 35 36 38 39 40 rings 6 7 26 27 30 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 14 > <PUBCHEM_CONFORMER_ID> 017A0DD400000008 > <PUBCHEM_MMFF94_ENERGY> 169.0011 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.432 > <PUBCHEM_SHAPE_FINGERPRINT> 10580692 12 18131070463555990096 11456790 92 17704068496106731800 12089408 11 18131069350937673868 13811026 1 17704078403678443829 14118638 360 16878215369286766856 14359421 15 17823977829057484794 14444916 359 18040999527660647978 150020 25 13840269216628330660 15131766 46 16770680031552194464 15247644 1 18113337530975219275 15840311 113 18339924926229869652 19315958 150 16988851579279670414 20105231 36 18113897161292810390 21362267 20 18339076102985026279 21792961 116 17022620858001313158 21792965 169 17095537171438062940 21927370 108 17822294552882765076 232437 2 18410011044358131558 23569917 315 18042129915882590115 3092352 35 18060135453077578502 3178227 256 17313107470710449376 3525247 94 18340766039745354815 439807 62 18333731296554221382 5028188 123 10665231458126137587 5381727 24 17846498145315204503 54039377 194 17385727980790083476 58083652 198 17168148983308128005 6081469 158 18259982657579289814 6201320 215 17703512078134722257 9962374 69 17749948993728559933 > <PUBCHEM_SHAPE_MULTIPOLES> 830.97 43.35 2.58 1.86 41.03 1.05 0.13 22.52 -16.2 2.35 -0.52 -2.48 -1.02 -2.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1788.113 > <PUBCHEM_SHAPE_VOLUME> 454 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 24776142 -OEChem-09031415183D 84 87 0 1 0 0 0 0 0999 V2000 -1.2566 2.5468 -0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7204 -2.5771 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1771 0.1421 -1.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -0.5462 -0.4132 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9882 -0.7849 1.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -3.6819 -1.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -0.6402 -0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2062 0.4429 0.7180 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1487 -1.0023 0.0972 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7726 0.7582 0.6875 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6048 -0.5781 0.5779 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7050 0.2950 0.1127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5676 -1.8871 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 1.6845 0.8445 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0429 -1.5747 -0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 1.3021 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 -1.8506 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1944 1.7781 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 -0.3221 0.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7010 -0.1929 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1153 -0.2371 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -1.5485 -0.5856 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0870 -1.7551 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 1.4114 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7056 1.9934 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4693 0.6878 -0.7081 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9519 -1.6114 0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 0.3016 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 1.5532 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -0.4171 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3394 -3.5913 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 2.8444 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8832 -4.5986 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 2.9178 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 2.9174 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3789 2.9935 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 2.8269 -2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1067 -0.0474 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 -1.0906 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 0.7893 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -2.6528 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -2.3458 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6038 2.2984 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5791 -2.5276 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -1.2272 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 2.2407 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 0.8949 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -1.5331 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -2.9176 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 2.7556 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 1.4795 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4962 0.1171 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 0.6663 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 0.0815 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4032 -1.0030 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -1.4081 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -1.2768 2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -1.8301 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4495 -2.7838 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 2.3986 2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 1.5606 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 0.7868 2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0800 2.5167 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8905 2.6565 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5449 0.9007 -0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7164 -2.3272 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0241 -1.3937 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7718 -2.0945 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7421 3.3392 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4234 0.8057 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 1.5071 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 1.5888 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 2.9893 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 3.6926 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -4.1247 1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3705 -5.4067 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -5.0226 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 2.9829 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 3.0806 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 3.8667 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6207 2.0932 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 2.3676 -1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2685 2.2023 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 3.8225 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 69 1 0 0 0 0 2 22 1 0 0 0 0 2 31 1 0 0 0 0 3 26 1 0 0 0 0 3 70 1 0 0 0 0 4 30 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 35 2 0 0 0 0 34 78 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 M CHG 1 4 -1 M END > <PUBCHEM_COMPOUND_CID> 24776142 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 8 6 5 7 1 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.68 12 0.14 14 0.28 2 -0.43 21 -0.28 22 0.42 26 0.28 28 -0.39 29 0.14 3 -0.68 30 1.05 31 0.66 32 0.14 33 0.06 34 -0.29 35 -0.28 36 0.14 37 0.14 4 -0.9 5 -0.9 6 -0.57 69 0.4 70 0.4 78 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 35 36 37 hydrophobe 3 4 5 30 anion 4 28 29 32 34 hydrophobe 5 9 12 17 21 22 rings 6 10 11 18 19 25 26 rings 6 7 8 10 11 13 15 rings 6 7 8 9 12 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 017A0DCE00000002 > <PUBCHEM_MMFF94_ENERGY> 143.4909 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.198 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 17837498810367615487 10369192 42 18189898806323504508 10554248 39 18339066108995412301 10670039 82 17988658405601002496 10673678 19 18262808487766284716 10906281 52 18262809586723608761 11445158 3 18269829822649516142 11578080 2 18187072924407290085 131258 43 17487916518883517454 13140716 1 18127114493770892498 13540713 5 17986972759769945817 13782708 43 18040997276823491059 14790565 3 18268432528196545744 15082195 135 18342183237150074822 15131766 46 17679582513226281052 15183329 4 17275111660311342765 15297060 5 18268724981479177136 15840311 113 18187931621904169141 15961568 22 17894631486823981885 19319366 153 18342174501255302894 21033648 29 17676206841441848917 21033650 10 17024314007736068709 22149856 69 18272381884238255025 22393880 68 17773597315657361904 23522609 53 17845114929754826881 23559900 14 18271240508720699658 24771750 20 18339655511853363526 255183 451 17914622653243679662 27425 322 17095803355767132136 3004659 81 18409164407509175912 350125 39 18411979161666260032 4058900 60 18336272344312185738 4073 2 18262241122708120883 4144715 1 18260274053508356993 44880568 143 17895180084030005989 460360 51 18129394713013565969 46194498 28 18261390014718679364 5265222 85 17978236281047221772 59755656 215 18341609283348178370 6086070 43 17901089833699419069 > <PUBCHEM_SHAPE_MULTIPOLES> 726.23 15.68 4.36 1.63 11.48 2.68 -0.15 -5.24 -2.96 -8.14 -0.92 -0.66 -0.55 -1.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1518.331 > <PUBCHEM_SHAPE_VOLUME> 408.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 23958199 -OEChem-09031415183D 78 81 0 1 0 0 0 0 0999 V2000 1.6527 0.5760 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1672 1.0479 0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 0.6920 1.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 -0.6664 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 1.0667 -3.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4153 1.0027 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 2.0051 0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0718 0.3538 0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 -1.7789 2.6517 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5392 -2.1549 1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 2.2632 -1.9642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 -1.4692 -2.2546 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9018 1.1163 2.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9383 -1.9761 0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6886 -2.2944 -0.8599 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2228 -1.2255 -0.6813 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 1.3052 -1.0969 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3285 2.0037 -0.2146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0562 0.3220 -2.0672 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3537 2.8596 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 -0.6115 -1.3158 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4702 2.1074 1.5976 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3984 1.4260 0.5822 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8858 0.2018 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3087 0.0589 0.3666 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2649 -1.4601 0.5778 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7106 0.6314 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7882 -0.1041 -0.2031 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3210 -2.1681 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7223 -1.6219 0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6304 0.0728 1.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5298 -0.8276 1.9684 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5890 -1.5329 1.1174 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3274 -0.5137 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3313 0.3745 -0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7976 -2.5841 -2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0155 1.5024 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 2.0611 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 2.6529 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -0.2588 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7956 3.7399 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3887 3.2297 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -1.2351 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0516 2.8131 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 2.2014 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 0.8292 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0349 0.2802 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 -1.6823 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9516 0.6305 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7025 0.1471 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2957 -3.2476 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 -2.0408 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9964 -1.8562 1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0293 0.6565 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4609 -1.8431 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 0.6458 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3354 1.5880 3.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 -0.2231 2.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 1.6274 -3.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1262 -2.3269 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9461 0.1205 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7488 -0.2257 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 -1.5340 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 -2.9748 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6286 -1.9634 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6846 -3.2955 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4906 2.0395 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 -3.1970 -1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 -3.2299 -3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -2.2569 -3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1639 0.1415 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5512 2.1708 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7101 1.1211 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8472 -1.8282 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8215 -0.5610 -1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -1.2866 3.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9524 -1.4625 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4752 2.9789 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 59 1 0 0 0 0 6 31 1 0 0 0 0 6 35 1 0 0 0 0 7 27 1 0 0 0 0 7 67 1 0 0 0 0 8 28 1 0 0 0 0 8 71 1 0 0 0 0 9 32 1 0 0 0 0 9 76 1 0 0 0 0 10 33 1 0 0 0 0 10 77 1 0 0 0 0 11 37 1 0 0 0 0 11 78 1 0 0 0 0 12 21 1 0 0 0 0 12 36 1 0 0 0 0 12 55 1 0 0 0 0 13 22 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 26 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 30 1 0 0 0 0 15 65 1 0 0 0 0 15 66 1 0 0 0 0 16 34 1 0 0 0 0 16 74 1 0 0 0 0 16 75 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23958199 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 77 101 163 175 88 111 181 39 153 170 134 130 27 79 37 65 160 138 137 135 96 146 26 157 95 89 103 82 184 55 42 100 176 29 167 122 113 91 126 105 142 19 75 59 28 40 155 177 102 151 56 72 60 13 67 118 68 127 131 169 80 116 171 106 172 41 38 57 173 63 98 14 115 168 140 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donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 20 22 23 rings 6 2 17 18 19 21 24 rings 6 25 26 27 28 29 30 rings 6 6 31 32 33 34 35 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 15 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 016D92B700000001 > <PUBCHEM_MMFF94_ENERGY> 82.8318 > <PUBCHEM_FEATURE_SELFOVERLAP> 157.598 > <PUBCHEM_SHAPE_FINGERPRINT> 10692045 39 14404915635277013918 10940486 97 16950571029723399767 12128747 34 18261386711804334801 12633257 1 17203328935542581280 12677640 9 17488170694035920847 13383668 40 18338803300411007531 13583140 156 18339075003930762473 13782708 43 18334574680983786859 13811026 1 18334575729225001282 14068700 675 15574715811538211958 14747282 305 15983993523078179878 14767858 380 13479131306775597760 14856354 85 16950287299857210327 15064986 266 18341052896679973820 15183329 4 16917063361163606652 15537594 2 18272366482480554838 15849732 13 18342736325330914469 16994733 274 11383845856871950335 17349148 13 16917066698601362241 19319366 153 18411412896246415334 20567600 75 18335416859672396517 20715895 44 10665231449615337264 21987483 16 17127602426661052531 23559900 14 17822292444369540657 23622692 88 17418088832371995052 2838139 119 10015576173722504338 3383291 50 17561079202715076926 4107672 100 17386005014454274213 437815 12 18187365441338534801 513202 73 18272092634949134496 54039377 194 18059018277446689374 57527293 21 17978529838615664427 6009941 240 18114179701067885153 9896288 288 17343231719074822192 > <PUBCHEM_SHAPE_MULTIPOLES> 671.98 19.71 2.7 2.28 10.62 0.15 0.35 8.05 -3.8 1.37 0.24 -3.59 0.48 2.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1394.491 > <PUBCHEM_SHAPE_VOLUME> 374.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 23789070 -OEChem-09031415183D 87 90 0 1 0 0 0 0 0999 V2000 1.7006 -1.2690 -0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 0.9968 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 -1.1619 -2.3157 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -1.4719 -1.4188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -3.7694 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 1.3574 0.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 0.1362 -0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -3.5492 -1.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7881 4.8995 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 4.3301 0.8809 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5849 -2.3492 2.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2132 0.9130 -4.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5521 0.0026 0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 0.4726 2.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 1.1112 1.3998 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 -3.7399 1.9063 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 3.7582 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 -2.0611 -1.4398 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 2.3706 2.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1282 -1.3667 -0.0565 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6772 -0.0541 0.5129 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1917 -0.1193 0.7503 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5392 -2.5861 0.7768 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0551 -2.6287 1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5636 -1.3204 1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 -2.0007 -1.1496 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0655 -1.2062 -1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2735 -2.4252 -0.7866 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3616 -0.8195 -2.5051 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5319 1.9782 0.1729 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2394 3.0589 -0.8747 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2073 -1.2223 -0.2452 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2115 4.0681 -0.3511 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4082 -2.1836 -0.2086 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0123 3.3550 0.2316 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4168 2.2698 1.2239 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2864 -1.8920 1.0194 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4827 0.6572 -2.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 -0.3955 1.1764 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3196 0.4528 1.0246 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7671 1.4550 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 1.9487 1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4882 -1.4665 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 0.1267 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7064 -0.1948 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9882 -2.5930 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 -2.8056 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6545 -1.3670 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 -1.1926 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 -2.8646 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -0.4025 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 -2.6750 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 -1.4107 -3.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 2.4151 1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 2.5877 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 -1.4221 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6565 4.7282 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4554 1.9085 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6624 1.0803 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0249 -3.2107 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4039 -3.8017 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -4.6183 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 2.9252 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 2.7100 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2154 -2.4719 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -3.8161 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5294 0.9511 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 1.2656 -2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0366 -0.2208 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 0.2370 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 -4.2948 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 3.0924 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 4.4363 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 2.0943 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 0.9621 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 2.4994 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 2.2232 0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9478 -2.7486 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6078 -2.2813 -2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 4.3301 -2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 4.6904 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 -2.1945 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3489 -0.5384 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 1.8649 -4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1791 1.9802 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 3.3827 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 -0.0389 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 26 1 0 0 0 0 2 21 1 0 0 0 0 2 30 1 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 23 1 0 0 0 0 5 66 1 0 0 0 0 6 30 1 0 0 0 0 6 36 1 0 0 0 0 7 32 1 0 0 0 0 7 40 1 0 0 0 0 8 28 1 0 0 0 0 8 71 1 0 0 0 0 9 33 1 0 0 0 0 9 80 1 0 0 0 0 10 35 1 0 0 0 0 10 81 1 0 0 0 0 11 37 1 0 0 0 0 11 82 1 0 0 0 0 12 38 1 0 0 0 0 12 84 1 0 0 0 0 13 39 1 0 0 0 0 13 83 1 0 0 0 0 14 41 1 0 0 0 0 14 87 1 0 0 0 0 15 22 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 24 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 31 1 0 0 0 0 17 72 1 0 0 0 0 17 73 1 0 0 0 0 18 34 1 0 0 0 0 18 78 1 0 0 0 0 18 79 1 0 0 0 0 19 42 1 0 0 0 0 19 85 1 0 0 0 0 19 86 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 38 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 37 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 41 1 0 0 0 0 36 64 1 0 0 0 0 37 39 1 0 0 0 0 37 65 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 42 1 0 0 0 0 40 70 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23789070 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 10 14 16 17 41 43 24 25 21 23 29 15 39 34 5 32 13 46 35 31 38 9 33 28 42 27 37 4 18 44 8 6 26 22 19 36 3 11 30 12 7 45 2 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 59 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.99 16 -0.99 17 -0.99 18 -0.99 19 -0.99 2 -0.56 20 0.28 21 0.28 22 0.27 23 0.28 24 0.27 26 0.56 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.56 31 0.27 32 0.56 33 0.28 34 0.27 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 40 0.28 41 0.28 42 0.27 5 -0.68 58 0.36 59 0.36 6 -0.56 61 0.36 62 0.36 66 0.4 7 -0.56 71 0.4 72 0.36 73 0.36 78 0.36 79 0.36 8 -0.68 80 0.4 81 0.4 82 0.4 83 0.4 84 0.4 85 0.36 86 0.36 87 0.4 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 36 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 17 cation 1 17 donor 1 18 cation 1 18 donor 1 19 cation 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 3 26 27 28 29 rings 6 20 21 22 23 24 25 rings 6 6 30 31 33 35 36 rings 6 7 32 34 37 39 40 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 42 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 18 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 016AFE0E00000001 > <PUBCHEM_MMFF94_ENERGY> 100.8742 > <PUBCHEM_FEATURE_SELFOVERLAP> 182.915 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18410292485555118946 10439779 11 18060706065827526265 10939801 23 18201154455570621432 11445158 3 18338225084973036487 11513181 2 16772678698344741421 11828532 37 17750530623481539859 12156800 1 18053687801202392732 12422481 6 17845932918712527122 12633257 1 18270961361864215943 13782708 43 17095237016799879370 14950920 106 18334576897340321043 15264996 154 18338815497237790670 19319366 153 17763465414686652565 20764821 26 18270981067738717709 24941158 1 16300672830306322837 3552219 110 17968955084944247790 474144 1 18269000945384924013 484985 159 17393308928722619122 513532 50 13829867789690786621 6086070 43 18118936210335202111 6371009 1 18201994469758977695 > <PUBCHEM_SHAPE_MULTIPOLES> 757.26 12.57 5.51 2.56 6.65 4.09 1.58 -7.26 -8.37 -3.47 0.24 0.58 0.04 -2.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 1569.184 > <PUBCHEM_SHAPE_VOLUME> 425.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 21637995 -OEChem-09031415183D 108112 0 1 0 0 0 0 0999 V2000 -0.7759 2.1940 0.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 1.1862 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 0.4228 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5114 0.9882 1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9545 -0.2480 0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 0.8984 -2.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1374 -2.3222 1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 -2.9606 1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5574 -0.2241 2.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7346 -1.8452 -2.2069 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6826 -2.4336 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 1.9879 -0.5256 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4623 1.2871 0.4084 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4284 2.0179 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6329 0.7251 -0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3524 1.8245 -1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 1.8762 0.2829 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0291 1.2703 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3339 0.8290 1.3063 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8368 2.0719 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 2.8676 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9531 0.7241 -0.4234 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6903 1.3856 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 3.1970 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 2.5929 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7400 -0.5737 -0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2061 -0.0181 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9786 -0.1220 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 0.6229 -0.6058 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5003 1.6154 -1.5317 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0546 -1.2077 -1.6702 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6225 1.6348 2.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -0.9757 1.3626 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9666 -2.4270 -1.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1188 4.4795 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2119 -2.0566 -0.6565 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7965 -1.3752 0.6686 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3785 1.3247 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5499 -2.1741 0.6844 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7978 -1.6125 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 -1.4786 2.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0830 -3.3007 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0104 -0.8196 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6388 -3.0651 -0.1822 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4179 -4.2277 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9438 -2.3802 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1308 -2.1761 2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 3.0155 -0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9407 -0.1233 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9472 1.1742 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 2.7664 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0622 0.1894 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 1.4530 -2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4813 -0.1903 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 1.3977 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 2.7060 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 3.1862 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 3.7560 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 1.4214 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7810 2.4681 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 1.1117 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7105 3.1027 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 3.4205 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 3.1665 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2878 3.2953 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 -1.2896 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 -0.5254 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -0.6070 1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -0.7850 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0096 -0.1295 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7078 -0.1231 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 2.1717 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6136 -0.4827 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 2.6987 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 1.5636 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 1.2004 2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5293 -0.3948 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4115 -3.2318 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2739 -2.8167 -2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 4.6113 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7529 5.3371 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 4.5641 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7833 -1.3308 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0007 1.8869 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0166 2.0250 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0362 0.6034 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 -1.7863 0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 -2.2928 -3.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 -2.1293 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3144 -0.7511 -2.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -2.2329 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 -1.9172 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3824 -0.6609 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 0.5357 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3203 -3.7586 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5786 -4.0566 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0345 -3.0526 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7135 -1.6094 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5261 -0.0544 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 -3.5184 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2375 -2.0280 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -3.8771 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 -4.8131 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -4.9102 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3385 0.1274 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6301 -1.6600 3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6971 -1.4780 1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8507 -2.8625 2.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 26 1 0 0 0 0 5 37 1 0 0 0 0 6 30 1 0 0 0 0 6 94 1 0 0 0 0 7 37 1 0 0 0 0 7101 1 0 0 0 0 8 39 1 0 0 0 0 8 47 1 0 0 0 0 9 43 1 0 0 0 0 9105 1 0 0 0 0 10 46 1 0 0 0 0 11 46 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 35 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 30 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 31 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 34 1 0 0 0 0 31 40 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 39 1 0 0 0 0 33 41 1 0 0 0 0 33 77 1 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 37 1 0 0 0 0 36 42 1 0 0 0 0 36 83 1 0 0 0 0 37 43 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 44 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44100 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 47108 1 0 0 0 0 M CHG 1 10 -1 M END > <PUBCHEM_COMPOUND_CID> 21637995 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 8 7 3 6 2 1 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.56 10 -0.9 101 0.4 105 0.4 11 -0.9 12 0.28 13 0.28 14 0.28 15 0.28 17 0.56 2 -0.56 22 0.28 26 0.28 27 0.28 3 -0.56 30 0.28 37 0.56 39 0.28 4 -0.56 43 0.28 44 -0.11 46 0.91 47 0.28 5 -0.56 6 -0.68 7 -0.68 8 -0.56 9 -0.68 94 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 41 hydrophobe 1 45 hydrophobe 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 3 10 11 46 anion 5 1 12 14 16 18 rings 5 2 13 17 20 21 rings 5 3 15 19 22 23 rings 6 4 17 25 27 29 30 rings 6 5 26 31 34 36 37 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 47 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 17 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 014A2B6B00000004 > <PUBCHEM_MMFF94_ENERGY> 178.5107 > <PUBCHEM_FEATURE_SELFOVERLAP> 116.893 > <PUBCHEM_SHAPE_FINGERPRINT> 10168742 298 17167860899036345739 10190108 129 18272938262469856541 10677351 27 18060143120105301342 117089 54 18269277868202976214 12522641 24 17631731693870046160 12539765 74 10881666998076847385 1361 4 18411135831852327846 13782708 43 18411697660286788332 13811026 1 18409725141396447167 14040221 304 15502370175608332174 14117953 113 11458414718793979176 14118638 360 18113903741515303372 14347332 77 18411978031520441428 15064981 194 12107795095025548133 15198563 99 16515953797284912341 15219648 78 15213031461391230352 15352257 5 18411419540074902015 15510800 12 18334579022811016979 16994733 274 9799688195348427149 17324776 126 17610613125751033402 18393751 57 11240009970972956197 19301679 30 18340772554762246173 19841028 212 18408322185470031259 2026 5 18041833996666768546 21033648 29 13470685932140495305 21362857 166 17821443573631617742 21792965 106 10879724177678082363 21814621 53 15769505213894307824 22149856 69 17703516501987420610 23522609 53 18266767755686560344 23569943 247 18409724046327986835 397638 26 15195289759340957415 4167350 143 17846769724376821767 4258327 124 10665230346046307289 44880568 143 16298656231733983253 513202 73 18411412891745460245 6712543 237 17203327815178902063 9831232 110 18337107852531560718 9962374 69 18334573543197007994 > <PUBCHEM_SHAPE_MULTIPOLES> 902.68 28.56 4.58 2.29 28.32 0.87 0.29 29.44 6.09 -2.91 -0.82 -0.28 0.58 -1.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1893.352 > <PUBCHEM_SHAPE_VOLUME> 508.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 9552079 -OEChem-09031415183D 64 65 0 0 0 0 0 0 0999 V2000 -7.0962 5.5960 0.4022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1659 5.5609 -0.3987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2666 -2.2017 1.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 -2.1892 -1.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0751 -0.9586 0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0649 -0.9683 -0.7377 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 -2.9330 2.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 -2.9477 -2.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 0.0103 -1.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 -0.0095 1.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3675 -2.1704 -1.3004 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 -2.1819 1.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 -3.3529 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -3.3389 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1339 -3.3438 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 -3.3075 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 -3.3714 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -3.3515 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 -2.0857 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 -2.0891 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 -1.0399 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 -1.0533 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2650 1.3418 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2766 1.3184 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 1.6289 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 1.6004 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 2.3703 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 2.3485 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8474 2.9445 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8862 2.9125 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4526 3.6859 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4911 3.6604 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7784 3.9730 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8259 3.9424 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -4.2439 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -2.4791 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -2.4641 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 -4.2286 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -2.4465 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -4.2107 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6349 -4.1612 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -2.3982 -2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -4.2955 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -3.3728 2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7832 -3.3513 -2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -4.2811 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3979 -2.7360 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0823 -3.7731 2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 -2.7625 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0443 -3.7833 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1052 -0.1363 -2.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -0.1565 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6903 0.8526 1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 0.8224 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9424 2.1600 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 2.1422 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1081 3.1529 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1538 3.1168 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3952 4.4772 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4403 4.4530 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -2.1690 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 -3.0405 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6528 -2.1838 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9401 -3.0473 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 17 1 0 0 0 0 3 19 2 0 0 0 0 4 18 1 0 0 0 0 4 20 2 0 0 0 0 5 19 1 0 0 0 0 5 21 2 0 0 0 0 6 20 1 0 0 0 0 6 22 2 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 20 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 9 51 1 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 10 52 1 0 0 0 0 11 21 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 12 22 1 0 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9552079 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 72 124 54 87 42 97 24 148 41 5 109 129 28 22 120 70 143 111 52 84 18 76 81 51 108 62 3 21 121 136 31 35 7 104 117 25 10 112 85 139 14 58 19 93 4 101 59 137 46 88 115 103 98 8 13 50 60 67 11 30 146 116 142 55 64 39 113 106 61 48 43 12 79 56 140 83 49 122 75 95 138 9 135 105 94 77 144 125 57 149 92 127 147 141 44 69 133 91 65 118 131 114 73 66 123 100 71 96 37 128 90 102 47 134 82 27 68 78 126 45 74 145 29 23 32 34 38 130 36 86 17 89 53 107 2 110 63 20 119 132 40 15 99 26 33 6 80 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 48 1 -0.18 10 -0.55 11 -0.85 12 -0.85 17 0.25 18 0.25 19 0.71 2 -0.18 20 0.71 21 0.55 22 0.55 23 0.1 24 0.1 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.7 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 0.18 4 -0.7 47 0.4 48 0.4 49 0.4 5 -0.66 50 0.4 51 0.4 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.4 62 0.4 63 0.4 64 0.4 7 -0.85 8 -0.85 9 -0.55 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 10 donor 1 11 donor 1 12 donor 1 7 donor 1 8 donor 1 9 donor 4 13 14 15 16 hydrophobe 4 3 5 7 19 cation 4 4 6 8 20 cation 4 5 9 11 21 cation 4 6 10 12 22 cation 6 23 25 27 29 31 33 rings 6 24 26 28 30 32 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 36 > <PUBCHEM_CONFORMER_ID> 0091C0CF00000001 > <PUBCHEM_MMFF94_ENERGY> 107.0893 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.178 > <PUBCHEM_SHAPE_FINGERPRINT> 11476731 99 18341608153540197497 12013929 29 18337105670608767176 12975358 362 18337689605709652016 14428016 30 18408884070213391374 15705408 1 14620499139130675523 15950262 2 18410853261111012482 16989378 47 14476662119032883019 21647283 7 18334291007205496754 3525247 18 18410856563951821872 44880568 143 18343022164406192151 636783 231 18268998763779226368 636783 253 18412258454873865901 > <PUBCHEM_SHAPE_MULTIPOLES> 653.63 30.18 9.08 1.98 0.72 7.96 0 42.4 0.07 -0.21 0.01 0 -1.38 5.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1327.674 > <PUBCHEM_SHAPE_VOLUME> 378.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 7251185 -OEChem-09031415183D 38 40 0 1 0 0 0 0 0999 V2000 0.6819 -2.6045 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -1.4046 0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 -0.8912 0.5394 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5592 -1.6613 -0.1796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3362 -1.2152 0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8589 -0.7481 -0.1921 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1089 0.7501 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9003 -1.4642 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -1.8769 -1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4074 1.6673 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4948 -0.1128 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 0.7629 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 1.6302 -1.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 -0.5763 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 1.0670 0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 1.8546 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 1.7424 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 3.0805 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4204 -0.7970 1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -1.0037 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 1.0576 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 -2.2665 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -1.5335 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8962 -1.0240 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 -2.6924 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 -2.2066 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 2.7046 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 1.4362 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 0.0150 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -0.1038 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4556 2.4266 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 0.7163 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 1.3182 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 2.7257 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 1.5947 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 3.9686 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 3.2566 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 2.9908 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7251185 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.3 11 0.14 12 -0.12 13 0.14 14 0.71 15 -0.29 16 -0.28 17 -0.3 18 0.14 19 0.1 2 -0.43 3 -0.57 33 0.15 34 0.15 35 0.15 4 -0.04 5 -0.05 6 0.38 7 0.14 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 3 acceptor 5 2 6 7 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 006EA4F100000001 > <PUBCHEM_MMFF94_ENERGY> 39.2272 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17983862181614631416 10608611 8 18409443674629888601 10967382 1 18337109067785414786 1100329 8 17043163866898713840 11132069 177 18337101281368409874 11578080 2 17024008385730313262 12011746 2 18335138717595452550 12382932 28 18339359643591592368 12696612 119 18335140899185585630 13140716 1 18048596211682404066 13897977 150 18336819810549672261 14223421 5 18337955700740180593 14251717 144 18410569621723329719 14251745 187 18336538335536213928 15196674 1 18335700516434250248 15219456 202 18409444774157249641 15536298 74 18413108359511529577 15775835 57 18127133193535954144 15881359 60 17611990022954530196 16945 1 18265886046312857082 17804303 29 18408887338768022940 20511035 2 18048602813474119782 20600515 1 17973724667041746180 20691752 17 17313108527351298077 20905425 154 18336825273800722980 21524375 3 18126002908499033890 22721475 48 18335703776119509044 22802520 49 16691321250069910814 2334 1 18335985362649116933 23402539 116 18268419153663403750 23463225 33 18260265282499634868 23557571 272 17765992797150897846 23559900 14 18047749291835676342 238 59 18052501543851003469 2748010 2 18334014982388985317 3060560 45 18060704983326858574 495365 180 18058423496456733721 53812653 166 18335419011028875612 5939293 188 18339916044062954176 7364860 26 18343025497036686301 7832392 63 18125724491597261721 81228 2 17476367101729727240 84936 31 17274826796557781542 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.68 3 1.06 3.79 0.81 0.3 -0.23 -0.81 -1.32 -0.22 -0.35 0.04 0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 739.549 > <PUBCHEM_SHAPE_VOLUME> 200.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 6604200 -OEChem-09031415183D 23 24 0 0 0 0 0 0 0999 V2000 -2.1954 -0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 -2.2743 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 2.2009 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6715 -0.1748 0.0007 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.3840 -1.9581 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3186 0.2604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5207 0.0464 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1101 0.8415 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 -0.6995 0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5006 -1.1629 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -1.2334 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 0.9850 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 0.4310 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 -0.0022 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7922 1.6770 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 0.1176 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 1.4794 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -1.6179 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 -1.6180 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5088 0.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -1.1011 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 2.6199 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 2.2402 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 20 1 0 0 0 0 8 14 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > <PUBCHEM_COMPOUND_CID> 6604200 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 3 9 8 2 4 10 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.28 10 0.36 11 0.57 12 0.69 13 0.05 14 0.47 15 -0.15 16 0.22 17 -0.15 2 -0.57 20 0.37 21 0.06 22 0.15 23 0.15 3 -0.57 4 -0.52 5 -0.52 6 -0.3 7 -0.49 8 -0.51 9 0.96 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 1 8 acceptor 5 1 13 15 16 17 rings 5 6 7 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0064C5A800000001 > <PUBCHEM_MMFF94_ENERGY> 34.232 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.843 > <PUBCHEM_SHAPE_FINGERPRINT> 10912923 1 17918279774660862649 11405975 8 18340206280430115977 12107183 9 17763467218519617864 12916754 54 18411139108385029369 13167823 11 18411417302064722103 13533116 47 18410856568229743674 13675066 3 17846207809662355530 15196674 1 18410575058925125028 15477762 27 18410013209284918428 17834072 33 18409449206341933684 17844677 252 18411144610343838385 18186145 218 17822007575730460016 19422 9 18412830161690038752 1986462 14 18335703788941042541 200 152 18272084989912375337 20281475 54 18343580767815461657 20645477 70 18410575055147252462 21065198 57 18410855412910213636 21267235 1 18411145714113204894 221490 88 18408892845253576762 22485316 2 18411981390558691941 23402539 116 18342451539694054317 23559900 14 18409443708731216184 2871803 45 18186798063020539371 312423 11 18341909467081098144 3268164 11 16588296168812441375 3286 77 18335137558101930188 3545911 37 18410575119603384292 42 15 18411702058364499636 4214541 1 18338517439265229281 5104073 3 18341895164591914640 5374978 207 18411133653850384224 7495541 125 17774717657739094592 77779 3 18411138021774043216 9709674 26 18335708255760005234 > <PUBCHEM_SHAPE_MULTIPOLES> 300.58 11.68 1.93 0.56 2.87 0.1 0 3.9 0 -0.97 0 -0.01 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 647.987 > <PUBCHEM_SHAPE_VOLUME> 166.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 6602485 -OEChem-09031415183D 79 81 0 1 0 0 0 0 0999 V2000 0.2300 0.1641 -0.1418 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 2.3645 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 0.0173 -0.6293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 -0.7008 1.6055 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 2.4311 -1.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 -1.6157 -2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 0.7672 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -2.8954 -1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 -3.8966 -0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 -4.2374 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 3.2685 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8856 -0.9143 3.1632 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 2.0767 0.5145 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 -1.0307 -1.1895 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3308 -1.1603 -1.3586 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 1.8625 2.7908 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3923 3.8781 1.9572 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 -1.4474 0.9755 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8870 -1.2951 -0.8768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 1.0739 -0.1917 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5386 0.1333 -0.7187 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4994 2.4435 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6360 1.0151 -0.8784 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5473 0.6349 0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8216 -1.3060 -1.1478 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9935 0.4466 -0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2092 3.2587 -0.5246 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2657 -1.4985 -1.6143 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2728 -0.9940 -0.5803 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7692 -0.3595 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7051 -1.4914 -0.0783 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9608 -2.8307 -0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1848 -3.0930 1.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3281 -1.8825 1.5227 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1625 4.4945 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 2.9826 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 -2.0646 2.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 2.5425 1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0433 0.1046 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 -1.2460 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 1.0416 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 0.7695 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 0.6428 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 0.0721 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 -2.0121 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 1.1481 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 3.5538 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4137 -1.0113 -2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 -1.6735 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3788 0.5141 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4956 -1.6174 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2763 -2.8596 -1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 -3.3327 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -1.7263 0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 5.0241 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 4.2318 -2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9819 5.1821 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2446 3.0999 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 3.3277 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -1.5829 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -1.1014 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 0.9261 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 -2.9950 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 -2.1542 3.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 -2.9449 2.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4106 -3.7074 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 -4.9752 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3747 0.9677 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6899 0.1590 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6954 0.1962 -2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -0.8405 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 2.3483 3.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 0.8798 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0448 4.5101 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5914 4.2702 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 -1.4013 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4238 -1.6147 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6813 -1.4617 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 -1.1644 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 22 1 0 0 0 0 5 59 1 0 0 0 0 6 25 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 62 1 0 0 0 0 8 28 1 0 0 0 0 8 63 1 0 0 0 0 9 32 1 0 0 0 0 9 66 1 0 0 0 0 10 33 1 0 0 0 0 10 67 1 0 0 0 0 11 36 2 0 0 0 0 12 37 1 0 0 0 0 12 71 1 0 0 0 0 13 24 1 0 0 0 0 13 38 2 0 0 0 0 14 29 1 0 0 0 0 14 40 2 0 0 0 0 15 31 1 0 0 0 0 15 39 1 0 0 0 0 15 61 1 0 0 0 0 16 38 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 17 38 1 0 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 40 1 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 19 40 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 35 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 37 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6602485 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 79 102 40 20 101 116 95 72 75 59 104 99 12 91 41 25 114 26 60 16 94 10 61 66 65 39 17 84 93 110 29 30 70 115 76 53 100 85 46 83 87 38 55 103 43 37 69 92 88 19 98 6 21 42 113 13 22 68 96 51 52 78 62 57 3 90 105 71 49 18 82 48 23 86 7 24 54 63 109 107 112 47 11 45 81 4 56 74 89 73 111 64 106 35 36 108 44 8 80 32 58 5 31 67 77 50 27 28 33 34 97 15 14 9 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 56 1 -0.56 10 -0.68 11 -0.57 12 -0.68 13 -0.7 14 -0.7 15 -0.9 16 -0.85 17 -0.85 18 -0.85 19 -0.85 2 -0.56 20 0.28 21 0.28 22 0.34 23 0.56 24 0.25 25 0.28 26 0.28 27 0.28 28 0.28 29 0.25 3 -0.56 30 0.56 31 0.27 32 0.28 33 0.28 34 0.28 36 0.45 37 0.28 38 0.55 39 0.27 4 -0.56 40 0.55 5 -0.68 58 0.06 59 0.4 6 -0.68 60 0.4 61 0.36 62 0.4 63 0.4 66 0.4 67 0.4 7 -0.68 71 0.4 72 0.4 73 0.4 74 0.4 75 0.4 76 0.4 77 0.4 78 0.4 79 0.4 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 12 donor 1 15 cation 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 13 16 17 38 cation 4 14 18 19 40 cation 5 2 20 22 23 27 rings 6 21 24 25 26 28 29 rings 6 4 30 31 32 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 15 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 0064BEF500000001 > <PUBCHEM_MMFF94_ENERGY> 125.2178 > <PUBCHEM_FEATURE_SELFOVERLAP> 152.516 > <PUBCHEM_SHAPE_FINGERPRINT> 10290309 65 17760370989486380701 11828532 37 17823985752084793699 12788726 201 18040994008015086587 13402501 40 18413107242878035676 13782708 43 18272934942639783094 13947920 75 18040435464539874737 14020679 6 18127138472119885441 140371 6 18264772245809578549 14340393 91 18261397771350358118 14659021 117 18334858316112853663 14725015 67 18408886265448484499 15361156 5 18335711584237983269 18393751 57 17192331839333241936 19315092 285 17346033501929856463 20600515 1 17460858834350541853 20771845 35 18129092501871336242 21133410 58 17689712382995223655 23559900 14 18261954171030604285 23572383 38 18194673994171157023 3383291 50 18334021592834881611 4073 2 18340209579587231638 508706 21 18409736135885256406 613672 6 17974279134567042403 > <PUBCHEM_SHAPE_MULTIPOLES> 717.88 13.86 5.16 2.22 15.98 2.05 1.44 -8.17 -3.02 -5.08 0.36 0.47 -0.28 3.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1493.046 > <PUBCHEM_SHAPE_VOLUME> 400.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 6602476 -OEChem-09031415183D 60 61 0 1 0 0 0 0 0999 V2000 0.9096 3.1558 -0.0107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 1.4287 -2.3152 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 0.8292 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -1.9784 1.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -1.7000 1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -1.3791 -2.1755 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -0.9905 1.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -2.0261 -0.1815 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.0887 0.3318 0.3859 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4628 -0.4975 -0.1325 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0734 -0.7323 -0.4159 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1994 0.3037 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 -1.8867 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 0.1862 0.8808 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9393 0.7321 1.3205 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2564 -1.3344 0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7159 0.0774 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 -1.8495 0.1268 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1417 -0.4979 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -1.0554 -1.1236 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9310 0.4548 -0.8329 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9508 2.2590 1.5408 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0391 -3.1375 -0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9645 1.5164 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 2.7351 2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2341 2.0818 -0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 2.9733 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 -0.5379 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -0.7099 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 0.7453 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 1.1166 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 -1.9350 -1.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7588 -2.6541 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0367 0.4548 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7134 0.2732 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 -1.6092 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5772 -0.5478 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6318 0.0488 -1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5006 -2.9200 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -1.3339 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 0.6925 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 0.6950 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 2.5470 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -3.2319 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 -3.0224 -1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5494 -4.0809 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 1.5565 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1279 2.1628 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 2.2378 3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 3.8143 2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 2.5242 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -2.9367 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -2.0442 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1705 2.0884 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3938 3.1108 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1083 1.4902 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -2.3349 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 3.7207 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 2.8261 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9463 3.3535 -0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 21 1 0 0 0 0 4 16 1 0 0 0 0 4 52 1 0 0 0 0 5 18 1 0 0 0 0 5 53 1 0 0 0 0 6 20 1 0 0 0 0 6 57 1 0 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6602476 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 100 32 189 102 88 147 160 206 180 50 145 187 118 104 63 143 94 216 99 212 43 184 144 219 208 18 156 24 110 164 152 204 172 154 222 146 193 230 123 223 177 153 165 108 186 79 167 130 175 33 19 179 109 72 52 166 159 67 191 106 81 20 155 200 198 209 44 61 27 226 213 14 25 115 74 103 40 69 46 77 169 227 158 31 57 112 64 195 149 87 203 23 202 76 124 78 114 181 134 16 140 170 120 232 96 148 131 228 122 126 163 12 92 141 117 38 36 71 62 150 98 89 86 218 26 13 162 224 11 136 48 205 217 171 129 93 121 111 51 168 192 101 56 142 6 229 35 174 128 221 157 138 97 21 215 3 220 45 125 28 60 116 211 8 82 85 5 10 59 34 90 194 84 70 210 183 22 37 231 185 139 132 127 182 197 75 66 190 137 107 54 105 201 95 42 55 178 7 214 49 41 15 2 176 65 173 68 91 199 119 225 113 73 53 80 161 83 151 29 188 30 17 47 207 133 135 4 196 39 58 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.29 11 0.33 13 0.27 14 0.28 15 0.3 16 0.28 18 0.28 19 0.57 2 -0.46 20 0.28 21 0.51 22 0.29 23 0.27 27 0.23 3 -0.56 4 -0.68 41 0.37 5 -0.68 52 0.4 53 0.4 57 0.4 6 -0.68 7 -0.57 8 -0.81 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 donor 5 8 10 11 12 13 rings 6 3 14 16 18 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0064BEEC00000001 > <PUBCHEM_MMFF94_ENERGY> 59.5295 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.058 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 18337394829150055784 11578080 2 15358563941947219720 11954058 11 12247689266082944412 12553582 1 17916886697570762354 12596602 18 15068907396372918581 12788726 201 18130796611613616569 12892183 10 9367076502067812750 13103583 49 10806565951272989726 13690498 29 17912934069391663871 13944108 23 17832980556491315925 14251757 5 18272100387317669793 14537116 161 18130219368874431269 146900 427 13045946768443301405 15183329 4 17989208114770941445 15210252 30 17894915160976688276 15238133 3 18411129238687216330 16752209 62 18129100026601284955 17349148 13 15267068081662400919 17492 54 17985849231360069204 18222031 100 16415485951702169636 19319366 153 17967808310931987227 19377110 9 11602822423927784593 21285901 2 17916308234089927669 21401589 2 14057576767793398676 21864079 5 16299208195029068487 22079108 93 13118294659104260593 2215653 11 17632574929652938311 22393880 68 18055917838231724020 23557571 272 17916863513790797362 23559900 14 17632291328361486923 23569914 2 16519298601682453061 238 59 17978232991238929410 2838139 119 16879628409343421860 3004659 81 18410856530087117870 340366 18 17988351655210363343 3633792 109 18187655739170063252 392239 28 12180134215321233757 46194498 28 18051420861533653309 633830 44 17749381573120780715 6442390 28 12035738591228721065 7399639 24 17120838299434248043 8988823 20 15123211226778578011 960060 61 18342742931117183748 9709674 26 17984691475348969423 > <PUBCHEM_SHAPE_MULTIPOLES> 522.06 13.09 3.49 1.97 16.75 0.95 -0.22 4.03 7.82 -0.64 -0.08 -2.12 0.72 -1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1027.919 > <PUBCHEM_SHAPE_VOLUME> 316.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5447130 -OEChem-09031415183D 20 20 0 0 0 0 0 0 0999 V2000 1.5244 -0.6432 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8863 0.3196 -0.0009 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9355 -1.6591 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5258 1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 -0.3960 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9713 0.1294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 -0.6547 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 -0.9912 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 0.1416 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 1.4623 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 0.2086 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 1.5149 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -0.5293 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 -0.0582 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 2.2974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 2.3991 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -1.6350 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9552 -1.6628 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3165 -0.7059 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 -1.9876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 5 1 0 0 0 0 3 5 2 0 0 0 0 4 14 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > <PUBCHEM_COMPOUND_CID> 5447130 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 6 4 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.28 10 -0.15 11 0.22 12 -0.15 13 0.47 14 0.69 15 0.15 16 0.15 17 0.06 18 0.37 19 0.37 2 -0.52 20 0.37 3 -0.52 4 -0.57 5 0.96 6 -0.51 7 -0.37 8 -0.8 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00531DDA00000001 > <PUBCHEM_MMFF94_ENERGY> 20.3254 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.822 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 11887957652976487173 11401426 45 18343298175793839128 11471102 20 18408885148461016700 13167823 11 18412822521296913423 13675066 3 18201996646742660323 13690532 89 18412545400973584875 13922767 16 18272931639218965288 14123238 8 18272088309695189911 14252887 29 18131358483862477710 15242439 84 17967810561831966055 17834072 33 18340206396367625148 18186145 218 17822283609215585297 18522853 276 18272089391884861641 200 152 18202562882673123689 20645477 70 18411139113001958006 20871998 22 18200881643516241374 22485316 2 18411979169775945190 23402539 116 17632571643992588949 23402655 69 18412260623457226085 42 15 18410856551060404487 4214541 1 18410856564625853313 42788 4 18410573993746666980 4463277 17 18411702089146961780 5104073 3 18411982481522772465 522135 26 18334295383534188052 77779 3 18409168839862365653 > <PUBCHEM_SHAPE_MULTIPOLES> 244.71 10.55 1.33 0.56 7.56 0.17 0 -2.06 0 -0.57 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 508.962 > <PUBCHEM_SHAPE_VOLUME> 139.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5388973 -OEChem-09031415183D 61 62 0 1 0 0 0 0 0999 V2000 4.8308 1.5979 -1.2736 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 0.8211 0.8059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 -1.7316 -1.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 -2.9954 -0.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 -1.1494 -0.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 2.4149 1.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 -0.4195 2.0243 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -1.9461 0.6110 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2656 0.0352 0.1428 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7364 -0.2838 0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4242 -0.9560 -0.1306 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4097 0.1402 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -1.7980 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 0.2721 0.0559 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8726 0.6135 0.8203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3107 -1.2401 -0.1432 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9525 0.1728 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -1.5781 -0.7442 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3857 -0.4322 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 -0.9011 0.0533 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6993 2.1295 1.0257 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5345 0.5999 0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7240 -3.3079 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 1.6926 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 2.8955 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2148 2.1515 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 3.2024 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7918 0.1242 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -1.3865 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 0.1593 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 1.1400 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7589 -2.2581 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3064 -2.2328 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 0.7411 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 0.1637 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -1.7652 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 -0.1667 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9565 -0.2919 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -1.3121 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -1.3708 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 0.0440 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 2.5186 1.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 0.9568 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -3.3945 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7452 -3.6346 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -4.0045 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9766 2.1670 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 2.0469 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 2.8361 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4234 3.9567 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2111 2.5436 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 -1.2671 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 -3.2648 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2347 1.7223 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2175 3.2419 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1316 1.8541 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7245 -0.6966 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 3.3753 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 3.9673 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8911 3.1932 0.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 3.4655 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 18 1 0 0 0 0 4 53 1 0 0 0 0 5 20 1 0 0 0 0 5 57 1 0 0 0 0 6 21 1 0 0 0 0 6 58 1 0 0 0 0 7 19 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 23 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5388973 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 107 125 143 73 10 48 133 59 40 110 46 79 84 23 76 34 118 128 129 154 106 123 32 2 115 85 149 74 17 6 51 93 19 39 75 132 152 96 100 62 146 102 135 63 104 49 11 108 28 105 64 113 92 87 66 156 67 65 99 37 120 130 117 97 70 155 122 141 24 158 81 4 98 44 89 20 27 8 50 82 72 139 101 25 157 55 13 29 136 127 137 86 60 42 38 126 145 33 109 15 121 54 147 21 43 134 148 69 16 138 124 140 116 88 142 58 68 52 26 90 14 47 57 78 22 41 150 45 153 111 80 56 7 144 94 53 91 3 131 95 151 61 114 35 112 119 77 18 12 30 9 36 5 31 83 103 71 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.46 11 0.33 13 0.27 14 0.28 15 0.3 16 0.28 18 0.28 19 0.57 2 -0.56 20 0.28 21 0.28 22 0.51 23 0.27 27 0.23 3 -0.68 4 -0.68 41 0.37 5 -0.68 52 0.4 53 0.4 57 0.4 58 0.4 6 -0.68 7 -0.57 8 -0.81 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 2 acceptor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 donor 5 8 10 11 12 13 rings 6 2 14 16 18 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00523AAD00000001 > <PUBCHEM_MMFF94_ENERGY> 62.7313 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.221 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 18191021210184567739 10835480 77 18411132562881419388 10906281 52 17988099824002879931 11135609 187 18194405717814199880 11796584 16 18333448738011726914 12788726 201 18129095628686590859 13402501 40 18411413978292512517 13944108 23 17686041809670423077 14117953 113 18271243825020924142 14790565 3 18192997015716959473 15183329 4 18341890741408569145 17349148 13 13542464315181883313 18222031 100 16558755632785199368 18608769 82 18188496899677221267 20715895 44 18334011661973129181 21279426 13 18339080389677619183 21285901 2 18337951177923580949 21424621 283 17167861954764226793 2215653 11 18272926107849519391 22289505 5 18413385436405065789 23559900 14 18343015622811986155 3004659 81 18334857212770436818 4073 2 18041564736059868115 4098825 35 18187366540665364525 46194498 28 17971192766640949725 5283173 99 18335419015456023541 59682541 52 18201145577841084709 59755656 215 18340771438471669462 6328613 192 18335138700542852973 7399639 24 17332799952097902993 > <PUBCHEM_SHAPE_MULTIPOLES> 514.32 15.42 3.47 1.26 10.64 0.24 -0.24 4.62 6.9 -0.58 0.38 0.37 0.45 1.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 1021.992 > <PUBCHEM_SHAPE_VOLUME> 309 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5353562 -OEChem-09031415183D 23 23 0 0 0 0 0 0 0999 V2000 0.5118 2.2675 0.9872 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6608 -0.4694 0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2745 -0.1732 0.1006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5076 -1.2815 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -1.9422 0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6267 0.1723 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 2.1087 -1.3332 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -1.0191 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 0.3294 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 0.7816 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -1.2389 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7284 1.6648 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8258 -1.2002 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1728 0.2875 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 1.3608 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 0.5738 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 1.4103 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -0.7109 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 -1.4556 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 -2.2144 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -1.6168 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 3.0169 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 1.5522 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 13 2 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5353562 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 11 4 7 10 9 12 6 5 8 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 0.27 11 0.27 12 0.63 13 0.6 14 0.36 2 -0.54 21 0.06 22 0.37 23 0.37 3 -0.31 4 -0.5 5 -0.66 6 -0.66 7 -0.8 8 0.66 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 6 acceptor 1 7 donor 3 4 5 8 cation 3 5 6 13 cation 5 5 6 8 9 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 9 > <PUBCHEM_CONFORMER_ID> 0051B05A00000001 > <PUBCHEM_MMFF94_ENERGY> 38.1569 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.86 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18260827060043068194 15775835 57 18199760300506454425 16945 1 18187087277665330998 19973954 147 18263930010969317339 20559304 39 18270685380266389731 21130352 189 18187359947853524941 23402539 116 18339917126547881918 23552423 10 18265895933475330447 2748010 2 18265044730796531838 63268167 104 18410858758895186425 7364860 26 18128816528457568081 7832392 63 18343584010626591993 81228 2 17976270036343989922 > <PUBCHEM_SHAPE_MULTIPOLES> 231.78 4.75 2.24 0.84 3.51 0.88 0.14 -1.55 -0.05 -0.63 0.12 0.18 0.33 -0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 473.778 > <PUBCHEM_SHAPE_VOLUME> 137.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5337997 -OEChem-09031415183D 29 30 0 0 0 0 0 0 0999 V2000 -3.5952 0.6872 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 1.5027 0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 -2.2633 -0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0807 0.4039 0.0818 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7584 2.1512 0.2151 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 -0.1974 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -0.7500 -0.0977 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9152 0.8987 0.1103 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3306 -0.3725 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -0.2988 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 -1.0548 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 0.9401 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 -1.5239 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -1.0307 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8009 0.0619 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6763 -0.4244 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 1.5704 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 0.8881 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6359 -1.2987 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 0.1104 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -2.0768 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.4975 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -2.4732 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 -2.0411 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5278 -0.9666 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8179 2.5907 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0963 1.1969 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 0.8095 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6767 0.8853 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 20 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 15 19 2 0 0 0 0 16 18 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 5337997 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 6 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.28 10 0.05 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.22 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 0.47 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.06 28 0.37 29 0.45 3 -0.57 4 -0.52 5 -0.52 6 -0.37 7 -0.51 8 0.96 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 10 13 15 19 rings 6 9 11 12 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 0051738D00000001 > <PUBCHEM_MMFF94_ENERGY> 44.2701 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.846 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18260554424578304267 10354089 29 18186238446758032356 10366900 7 14549018771416790943 10595046 47 18412260627884178939 10688039 33 17167858647776741700 11315181 36 18187364376640170159 11646440 116 15213020440310248748 117890 112 18410575080368111618 12107183 9 17688587165290342186 12236239 1 18413386549149755078 125118 31 18040436555894767061 12616971 3 15357704118932012879 13167372 99 18410010996786346152 13668630 136 10737278031388987744 13685833 64 8214145153311241148 13785724 45 17833545700925306994 14251764 18 18411982473286102379 14528608 73 18342457075379384494 14933364 13 18410294718057020948 15048467 5 18412262839433399857 15348495 7 16515976963642153921 15475509 35 15864895558061716064 20281389 69 18260266322319628901 21150785 3 16272205306332433437 21315763 28 18410291398200405371 220451 1 17240202136275648082 221357 26 10952051143284385242 23081809 10 18341604923576603918 23402539 116 18334852839865969111 23536379 177 18407759231105286291 23559900 14 18272081747228131969 29717793 49 17846222124994244190 300161 21 18409164403098046823 34797466 226 17632305604569197109 351380 3 8142087550424993656 3545911 37 18411982451362879527 4073 2 18040722506137696898 5104073 3 18186802491105487458 542803 24 18335137600476771786 59682541 52 17489043591337297308 67856867 119 18262240056875515564 > <PUBCHEM_SHAPE_MULTIPOLES> 367.3 19.21 1.74 0.64 6.46 0.04 0 8.06 -1.62 0.03 0.04 -0.26 0 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 791.443 > <PUBCHEM_SHAPE_VOLUME> 202.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5323714 -OEChem-09031415183D 23 24 0 0 0 0 0 0 0999 V2000 -4.7705 -0.3915 0.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 -0.5348 0.0888 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 1.7173 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 0.0425 0.0895 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2080 -1.7833 0.4185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6173 -0.0555 -0.1589 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 0.5920 -0.2508 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2612 -0.5426 0.1696 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7733 -1.4550 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 -1.6026 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 0.5505 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9396 0.3472 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -0.1684 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 1.6013 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 0.1819 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8061 1.5010 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 -2.0009 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 -1.8039 -1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7055 -1.6774 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 -2.4680 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -1.2455 0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 2.4886 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 2.2959 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 3 11 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 16 23 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 5323714 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 3 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.43 10 0.28 11 0.78 12 0.05 13 0.47 14 -0.15 15 0.22 16 -0.15 2 -0.28 21 0.06 22 0.15 23 0.15 3 -0.57 4 -0.52 5 -0.52 6 -0.3 7 -0.51 8 0.96 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 acceptor 5 1 6 9 10 11 rings 5 2 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00513BC200000001 > <PUBCHEM_MMFF94_ENERGY> 34.9932 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.693 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 17632857525246848065 10616163 171 18341333400303284591 10680689 15 16732980934039578853 11543360 7 8070025571019832221 12107183 9 17907299849249873329 12916754 54 18260547883322071789 13167823 11 18411135861379217014 13675066 3 17704069590489922460 14252887 29 18202289083019502214 15442244 35 18410294709235289613 17834072 33 18409451427241108276 1813 80 17458634371665663662 18186145 218 17240758523249658177 19050596 39 18342462573180142305 19422 9 18409451422703307453 200 152 18341891917928830419 20279233 1 15769780169200333973 20281475 54 18335137600714012420 20645477 56 8286212647613069071 20645477 70 18334294284101999854 21267235 1 18410301332159171631 221490 88 18116439339017362322 22485316 2 18410008827896082534 22646028 1 18410572911546855231 2306618 200 17989215832906183865 23402539 116 18341608209353023557 23532345 12 18342740723425131793 23559900 14 18340761654113916081 42 15 18412263943113296996 4214541 1 18411700980670801013 4463277 17 18411420610049357196 449060 50 10663824095921777111 5104073 3 18412546539250714961 559249 180 18337948996307092779 573450 72 18342735213335337219 633830 44 16877942750100337669 77779 3 18410013260175861429 9709674 26 18340777017307269111 9981440 41 17327177053291166168 > <PUBCHEM_SHAPE_MULTIPOLES> 284.98 11.01 1.65 0.64 1.1 0.01 0.02 2.61 -1.08 -0.24 -0.02 -0.11 -0.03 -0.83 > <PUBCHEM_SHAPE_SELFOVERLAP> 609.912 > <PUBCHEM_SHAPE_VOLUME> 159.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5311507 -OEChem-09031415183D 52 55 0 0 0 0 0 0 0999 V2000 -0.2317 -4.0983 1.1618 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -0.8158 -1.4347 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.6943 -0.4406 0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 0.8821 -0.7083 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 0.8601 -0.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 0.6659 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 1.7105 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5458 0.0308 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8843 1.0742 -1.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2648 1.4915 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7741 0.2524 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3048 0.5666 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4027 0.1380 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 1.1664 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.4402 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 -1.0338 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5048 1.1448 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -1.6923 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 0.6395 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -1.8003 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 2.2782 1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -3.0828 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8467 1.2909 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -3.1840 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 2.9149 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -3.8239 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 2.4248 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2085 1.6070 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 -0.0402 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 1.8098 -2.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 2.7227 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4665 -0.9842 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -0.0563 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 1.7472 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 0.1283 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 2.4719 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8733 1.6614 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7377 -0.7349 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4324 0.8682 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6376 0.4320 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 -0.3634 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5176 1.1207 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8536 -0.5121 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 2.2502 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5823 -1.3257 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -1.3770 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8739 2.6779 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8216 -3.6060 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7051 0.9208 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0530 3.7914 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0003 -4.9004 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9699 2.9204 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 45 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5311507 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 29 64 61 66 54 59 37 17 56 45 14 30 65 53 25 27 32 57 1 7 10 60 38 3 24 43 18 58 39 52 15 20 41 28 16 40 26 63 35 4 51 55 33 11 44 12 47 34 36 42 9 19 48 21 49 22 46 6 5 23 50 62 8 31 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.18 10 0.27 11 0.27 12 0.14 13 0.28 14 -0.29 15 -0.06 16 0.03 17 0.03 18 0.1 19 0.1 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 3 -0.68 4 -0.81 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 0.27 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 6 16 18 20 22 24 26 rings 6 17 19 21 23 25 27 rings 6 2 15 16 17 18 19 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00510C1300000002 > <PUBCHEM_MMFF94_ENERGY> 80.9513 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.627 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17901359493558702906 10165383 225 18409453622507739740 10316853 100 18334020518143095166 10319688 140 18270964518422981655 10411042 1 17909554952843949046 10835480 77 18335411323882123605 11181472 205 17701546113575736849 11421498 54 17346602928566983320 12236239 1 17346881161170887169 12596602 18 17988931059478849369 12597179 24 18410290354708079434 12730499 353 18410292501943580044 13034934 17 18262246623959353250 13533116 47 18202000993719023441 1361 2 18408888451396381953 13617811 41 18113627789576190685 13955234 65 18342167831033792730 14068700 686 18188485775147467781 14461889 52 18113622309033857707 14617045 38 18408328774556427159 15183329 4 11743850161756644477 15537594 2 18202275897411634839 18608769 82 18335986467210397907 19319366 153 18272362075358884222 19427546 62 18339360889575505632 1979834 28 18333450958367316284 21033648 29 18125991900946877920 21033650 10 16010725892964880533 21049683 118 18124286532752566192 21197605 99 18339081596363488803 21344244 181 17917162610739457374 21360443 126 18188777269865829798 21521721 280 18342458191939467624 21623969 137 18334577936690166809 22149856 69 18261690186084012569 22224240 67 18338232769027996985 22956985 138 17389084669552322314 23516275 137 17345217587109200471 23559900 14 17830717777980663491 239999 70 18272368616525562734 3178227 256 18413103949360760728 335352 9 18341900693512263668 4073 2 18411141376871365515 4093350 32 17274830133678512599 4340502 62 18410290328705965708 437795 51 18413395344968197943 484989 97 18336842930876266846 5104073 3 18189892024844515409 54076057 127 18060425719846679511 5758199 1 18342739658431732097 59520757 100 17896325881613566843 6669772 16 18341609322498743654 70251023 43 17416139295788598182 7399639 24 18114732746816198941 9777508 108 18123743425400345410 > <PUBCHEM_SHAPE_MULTIPOLES> 545.54 17.63 4.14 1.27 35.65 4.9 -0.2 -9.92 1.49 -5.83 0.91 0.39 -0.12 2.69 > <PUBCHEM_SHAPE_SELFOVERLAP> 1143.535 > <PUBCHEM_SHAPE_VOLUME> 309.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5311047 -OEChem-09031415183D 61 63 0 1 0 0 0 0 0999 V2000 -6.9819 3.1523 0.8579 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6257 2.8159 -1.1129 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 -2.2485 -2.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 -1.0027 1.6801 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6697 1.8063 -1.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 -1.6016 -0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 -0.8943 0.5446 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.7439 0.0300 -0.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6181 0.3277 1.7947 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 0.0751 -1.4065 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1972 -1.3169 -1.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4956 1.0186 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -1.8344 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 0.4334 0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -1.4170 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -2.5386 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 0.9135 -1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 -2.0464 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -2.0749 -3.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 0.7531 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -0.4966 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 1.8720 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5195 -0.0508 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6140 -0.6273 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0214 1.7411 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 0.4915 1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 -0.3888 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 1.2552 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -2.8367 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8698 0.5800 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 2.2237 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 1.8862 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 0.4799 -2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1103 -1.2538 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 1.9920 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 1.2024 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2662 -2.0352 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -2.8092 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0638 0.3882 1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 1.1235 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4346 -0.6240 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -1.7788 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 -0.6260 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -2.8907 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -3.4037 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -2.8725 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 -1.7269 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -1.1275 -3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -2.8813 -3.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 -2.1444 -3.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5219 2.8494 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9716 -1.5719 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1524 -1.3996 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0949 1.5237 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2095 1.1290 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8879 -0.5852 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 -3.6043 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 -3.1335 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 -2.8160 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3731 0.3166 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 3.2406 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 32 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 17 2 0 0 0 0 6 21 1 0 0 0 0 6 29 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 26 1 0 0 0 0 9 55 1 0 0 0 0 9 56 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 27 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5311047 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 41 79 21 24 107 71 45 40 110 17 16 126 96 85 46 120 100 61 123 102 81 18 101 84 47 26 39 42 11 56 91 29 20 34 105 98 115 28 95 31 82 70 12 49 2 77 124 58 83 118 93 55 94 69 125 75 23 5 72 106 90 108 54 122 38 33 104 117 52 76 113 62 67 14 4 32 103 9 68 37 86 10 119 92 111 63 73 80 53 78 30 97 99 64 59 6 51 87 109 8 35 88 44 27 43 25 15 22 89 3 36 114 13 127 112 50 48 19 66 116 1 121 57 74 65 60 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.18 10 0.3 11 0.28 13 0.27 14 0.27 15 0.27 17 0.54 18 0.28 19 0.28 2 -0.19 20 0.09 21 0.08 22 -0.15 23 0.08 24 -0.15 25 0.18 26 0.1 27 -0.15 28 -0.15 29 0.28 3 -0.56 30 -0.15 31 -0.15 32 0.19 4 -0.36 43 0.37 5 -0.57 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.4 6 -0.36 60 0.15 61 0.15 7 -0.81 8 -0.73 9 -0.9 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 1 9 donor 6 20 21 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 7 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00510A4700000007 > <PUBCHEM_MMFF94_ENERGY> 100.6286 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.822 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18411422804439983489 10794284 68 18120666987075735990 10838868 160 18189894400325563064 10906281 52 18059296436138577833 11991303 11 17060333063078155207 12166972 35 9151167675527322502 12633257 1 18411697656883124259 13533116 47 8718539546044604566 13782708 43 7853274463528792081 13914758 101 11455895758311591307 14840074 17 18343579629433266168 14849402 71 18115031929970035620 14856354 85 18113615737254534982 14931854 50 11959435749359260817 14951699 99 18411420592204713475 15188451 53 7997980068227335588 15461852 350 17846208961447139077 15475509 8 16200434667554605736 15685185 35 17825679009124971564 16110190 28 18260829268067500459 16990366 60 11819579046626532505 17349148 13 8285919163654610578 19377110 9 17385725785597642550 21458453 9 17676496072248743152 3459 83 12103847881971624986 38570 142 15913609450104401631 397830 11 17749105547971921029 4058900 60 17631740357204190459 4093350 32 18272938180960663070 42767 39 9007061240631765376 4340502 62 17748828488675375570 437795 51 18333734632778446880 44317340 157 18412542116278340202 5104073 3 17605260784169973512 531348 171 9799690407367653097 550186 72 17967805068157949404 57527293 21 18338226068858325639 59682541 52 13326855513513238444 59755656 215 14045742599410005224 59755656 520 15769771386382922455 6328613 192 18409728465073276291 9689198 14 18343871021673800408 > <PUBCHEM_SHAPE_MULTIPOLES> 614.72 21.72 3.13 2.11 7.44 0.12 -1.18 16.82 7.22 -0.22 -0.18 0.23 -1.18 -1.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 1283.683 > <PUBCHEM_SHAPE_VOLUME> 350.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5281881 -OEChem-09031415183D 55 58 0 0 0 0 0 0 0999 V2000 4.5276 -0.2634 -1.5930 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 -4.9398 0.1200 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -3.6961 1.8929 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -3.1891 0.1326 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6548 -0.0080 0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 1.4200 -0.6806 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3915 1.3802 -0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 1.0582 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 2.3460 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 0.4534 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8232 1.7399 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 2.0002 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7245 0.8015 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 0.9850 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3570 0.5368 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 1.5561 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 0.8183 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 -0.6237 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 1.4939 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 -1.2049 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 1.0618 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -1.4400 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 2.5243 1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0531 -2.7938 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 -2.5651 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9069 1.6865 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -3.3543 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 3.1346 1.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 2.7196 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -3.6382 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 1.9290 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 0.2831 1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 2.5567 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 3.3044 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4318 -0.5085 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8518 0.2523 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 2.4815 -2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 0.8633 -2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 2.9182 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 2.2806 -1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6981 -0.1247 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3747 1.4925 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 0.7365 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 0.1267 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 1.4604 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8166 -0.1936 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 2.6223 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -1.0970 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9464 2.8617 1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 -0.8442 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -3.0272 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7621 1.3731 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -4.4052 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1377 3.9315 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0469 3.1947 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 15 1 0 0 0 0 5 50 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281881 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 10 17 21 13 22 6 12 23 18 7 9 19 3 20 16 4 15 5 14 8 1 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.27 14 0.14 15 0.28 16 -0.29 17 -0.06 18 0.03 19 0.03 2 -0.34 20 0.1 21 0.1 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 4 -0.34 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.81 7 -0.81 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 5 acceptor 1 5 donor 1 6 cation 1 7 cation 6 1 17 18 19 20 21 rings 6 18 20 22 24 25 27 rings 6 19 21 23 26 28 29 rings 6 6 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0050985900000002 > <PUBCHEM_MMFF94_ENERGY> 83.0363 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.627 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17974823354331382776 10165383 225 18410860988759361788 10169797 241 18261962821437974435 10316853 100 18335990838737811117 1100329 8 18338508635484560682 11991303 11 18187929538427824694 12596602 18 17918000452032798073 12597179 24 18341326782116571816 12645989 146 8286204950636497409 12730499 353 18412263921997585468 13402501 40 18334021583975382299 13533116 47 18131632245246775337 13540713 4 17985552397976251712 1361 2 18409451388633894713 13617811 41 18187375332975740165 13692114 37 18268705198120716271 14068700 686 18261669260476176853 16114785 44 17554591165673329972 18608769 82 18410014381795386843 19319366 153 18342730793471306502 19427546 62 18339641252008194924 20775438 99 18201146698691185414 21049683 118 18193813016473659232 21197605 99 18340488962783539287 21344244 181 17988657250476034758 21360443 126 18262804089170731628 21521721 280 18342178881795007713 22149856 69 18263098656247698785 22224240 67 18411416254562375849 22956985 138 17534890893505372450 23516275 137 17131014034546814871 23559900 14 17831564389160191725 239999 70 18200309896979181094 4073 2 18335706001788521513 4093350 32 17060346201398852901 4340502 62 18411698794395492436 437795 51 18343026592290543069 469060 322 17676754479277821711 484989 97 18336562525082610510 59520757 100 18042129919560028139 6669772 16 18413668002857318894 7399639 24 18187918431352779837 86090 222 18336274474199129089 9658208 31 18337677511661371380 9777508 108 18124306362410894432 > <PUBCHEM_SHAPE_MULTIPOLES> 583.58 16.56 5.02 1.33 31.1 6.61 -0.09 -13.89 1.27 -4.31 1.09 -0.11 -0.09 3.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1238.776 > <PUBCHEM_SHAPE_VOLUME> 329.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5280954 -OEChem-09031415183D 88 93 0 1 0 0 0 0 0999 V2000 -0.4489 3.1449 -0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 0.6904 -0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6931 3.1730 -0.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8871 3.8823 0.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 -0.1586 -2.5437 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5167 0.1074 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7264 -1.9952 -0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2612 1.1666 2.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2412 -0.4744 1.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -2.1129 0.3369 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6731 -0.0643 1.0194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 0.6670 -0.6661 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6652 -0.4941 -1.3425 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6362 0.3500 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 1.9978 -0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2912 -1.0205 1.0686 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3945 -1.8223 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -0.5561 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2048 1.9598 -0.5047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5257 0.7690 -1.1321 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7693 -1.0659 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -3.4116 0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4564 -2.1777 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7512 -3.4504 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4028 3.1295 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 -1.8296 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -0.4993 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 3.3855 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9987 -2.5125 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 0.2071 -1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1627 0.1794 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2278 -1.8444 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3061 -0.5191 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 4.2109 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 0.2018 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 -0.2325 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5338 1.4629 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5182 -0.2956 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 0.4720 0.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5131 -1.1231 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7636 -1.1830 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0245 0.4122 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0191 -0.4153 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7770 -3.3342 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9661 0.5726 3.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2289 0.4504 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 0.7298 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -0.3176 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.1392 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 0.3599 1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 2.2262 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1717 -1.2299 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -1.7896 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -2.6325 -1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -1.3537 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -0.8375 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 1.9151 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 0.9579 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 -4.2171 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -3.6444 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2678 -4.2990 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7733 -3.6037 -1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4565 0.8600 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 2.9952 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 3.0146 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 4.4708 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9532 -3.5460 -0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1597 1.2082 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1277 -2.3727 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 5.1920 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5765 4.0819 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 4.1368 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0383 0.5383 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 -0.5831 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9599 2.1127 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2119 1.5517 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5739 1.8029 0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0321 1.1438 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 -1.7264 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8438 -3.8600 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9633 -3.3443 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5996 -3.8510 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5659 -0.3304 3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9005 0.3324 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2152 1.2928 4.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1442 0.2789 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4471 0.2960 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8983 1.4800 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 25 2 0 0 0 0 5 30 2 0 0 0 0 6 33 1 0 0 0 0 6 37 1 0 0 0 0 7 41 1 0 0 0 0 7 44 1 0 0 0 0 8 42 1 0 0 0 0 8 45 1 0 0 0 0 9 43 1 0 0 0 0 9 46 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 63 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 47 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 51 1 0 0 0 0 16 21 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 32 2 0 0 0 0 29 67 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 42 1 0 0 0 0 39 78 1 0 0 0 0 40 41 2 0 0 0 0 40 79 1 0 0 0 0 41 43 1 0 0 0 0 42 43 2 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 46 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5280954 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 39 28 23 18 34 32 36 16 31 29 2 24 38 8 30 26 20 4 35 37 19 25 21 11 7 14 6 10 12 3 15 33 22 9 5 17 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 49 1 -0.56 10 -0.81 11 0.03 15 0.06 16 0.45 17 0.27 19 0.28 2 -0.43 20 0.28 21 -0.33 22 0.27 23 -0.18 24 0.18 25 0.66 27 -0.15 28 0.28 29 -0.15 3 -0.43 30 0.71 31 -0.15 32 -0.15 33 0.08 34 0.28 35 -0.14 36 -0.18 37 0.28 38 0.03 39 -0.15 4 -0.57 40 -0.15 41 0.08 42 0.08 43 0.08 44 0.28 45 0.28 46 0.28 5 -0.57 6 -0.36 63 0.27 67 0.15 68 0.15 69 0.15 7 -0.36 73 0.15 74 0.15 78 0.15 79 0.15 8 -0.36 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 cation 1 11 cation 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 21 23 26 27 rings 6 10 12 13 14 16 17 rings 6 10 16 21 22 23 24 rings 6 12 13 15 18 19 20 rings 6 26 27 29 31 32 33 rings 6 38 39 40 41 42 43 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 46 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 005094BA00000001 > <PUBCHEM_MMFF94_ENERGY> 165.0461 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.519 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 17748826297819859965 10190108 129 18412819175696270286 11411753 29 17530959186032630669 11456790 92 17346597495754990259 11672396 167 18338794629199695495 12013929 94 18410008853381394150 12522641 24 18130503128320056536 13782708 43 17894909621370339223 15328684 2 17846511335618629073 15392192 104 17418089914488171630 15840311 113 17846776339274323048 16067689 302 18411416212155547908 16728433 110 17894910745902730164 20105231 36 18340768157422876894 20156587 128 11530754904542182383 21049683 271 18186798068117639972 21772524 286 16916233148254391513 25269216 80 15936405616272514957 3178227 256 18409445891186337398 3552219 110 17917990547790760400 44426699 60 17385732430703438508 4461854 278 18202561782729980510 54039377 194 18334856100072941309 57303763 39 18200873005957863862 58083652 198 18340475734869648709 6691757 9 16415185786040293407 9962374 69 18334286609106309479 > <PUBCHEM_SHAPE_MULTIPOLES> 883.87 39.75 3.99 1.65 48.68 2.2 -0.83 -18.2 -15.35 -5.09 0.43 4.18 0.24 -2.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1913.966 > <PUBCHEM_SHAPE_VOLUME> 480.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3037981 -OEChem-09031415183D 91 92 0 1 0 0 0 0 0999 V2000 -4.2362 4.7509 2.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7624 2.8133 0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 0.0865 1.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -0.4601 -2.5933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 3.2419 0.9364 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -3.7400 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 -2.8762 0.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 -1.4144 0.2755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -5.4144 1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 -3.0143 0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9296 2.1014 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 0.3349 -0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 1.8045 -1.7319 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 4.2228 0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 2.0403 -1.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2028 2.3379 -0.2379 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 -0.7192 -1.0439 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 3.0755 -0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -2.7349 0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3882 -3.3003 -1.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 -1.1538 2.8333 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 -3.4075 0.2753 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 -5.1441 0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5639 2.5481 0.1074 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6301 1.7804 -0.8185 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5195 4.0531 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 4.7661 0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1686 2.1855 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 2.9585 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 1.3819 -1.0955 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9992 2.2349 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1145 2.4317 -0.1131 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6528 -0.3633 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 3.4935 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 0.0012 -1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 1.7316 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 2.9237 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 -2.1283 -1.3033 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1740 0.6109 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9753 -1.8024 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -3.7419 -0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5286 -2.8443 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1007 -0.1005 2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 -2.4734 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -2.4878 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 -2.1314 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 -4.6779 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0557 -3.7808 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 2.3814 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 1.9950 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 4.2402 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 4.4762 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 5.8188 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0892 1.1124 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 -0.1782 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 1.2272 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 2.2087 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 3.2822 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 1.2463 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 1.6751 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 1.8843 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 4.0056 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 4.2615 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 2.4767 2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 1.2949 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9955 5.0994 2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 -2.3603 -2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0783 2.8483 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2472 1.3534 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 1.0251 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0266 -0.1195 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6991 -0.2754 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -4.2599 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 2.3682 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 3.5628 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2635 0.6149 3.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1088 -0.5439 2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -2.4997 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6013 -1.7443 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 -3.6932 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3442 -3.2120 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 -1.3782 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 -5.3905 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 -4.1308 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0374 -0.7470 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0811 -1.5865 3.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 -4.3983 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -4.1487 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -6.0071 1.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1461 -5.5663 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4359 -5.7634 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 66 1 0 0 0 0 2 28 2 0 0 0 0 3 33 2 0 0 0 0 4 35 2 0 0 0 0 5 37 2 0 0 0 0 6 44 1 0 0 0 0 6 87 1 0 0 0 0 7 42 2 0 0 0 0 8 45 2 0 0 0 0 9 47 1 0 0 0 0 9 89 1 0 0 0 0 10 48 2 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 11 54 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 12 55 1 0 0 0 0 13 28 1 0 0 0 0 13 31 1 0 0 0 0 13 59 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 30 1 0 0 0 0 15 37 1 0 0 0 0 15 61 1 0 0 0 0 16 29 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 17 35 1 0 0 0 0 17 38 1 0 0 0 0 17 72 1 0 0 0 0 18 32 1 0 0 0 0 18 74 1 0 0 0 0 18 75 1 0 0 0 0 19 40 1 0 0 0 0 19 45 1 0 0 0 0 19 80 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 81 1 0 0 0 0 21 43 1 0 0 0 0 21 85 1 0 0 0 0 21 86 1 0 0 0 0 22 46 1 0 0 0 0 22 48 1 0 0 0 0 22 88 1 0 0 0 0 23 48 1 0 0 0 0 23 90 1 0 0 0 0 23 91 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 60 1 0 0 0 0 33 40 1 0 0 0 0 34 37 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 36 39 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 38 42 1 0 0 0 0 38 44 1 0 0 0 0 38 67 1 0 0 0 0 39 43 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 46 2 0 0 0 0 41 45 1 0 0 0 0 41 47 1 0 0 0 0 41 73 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 46 82 1 0 0 0 0 47 83 1 0 0 0 0 47 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3037981 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 5 13 9 10 15 4 14 7 11 12 3 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 65 1 -0.68 10 -0.57 11 -0.82 12 -0.73 13 -0.73 14 -0.7 15 -0.73 16 -0.85 17 -0.73 18 -0.99 19 -0.54 2 -0.57 20 -0.73 21 -0.99 22 -0.54 23 -0.8 24 0.37 25 0.36 27 0.53 28 0.57 29 0.55 3 -0.57 30 0.36 31 0.3 32 0.27 33 0.62 34 0.06 35 0.57 37 0.57 38 0.36 4 -0.57 40 0.12 41 0.36 42 0.57 43 0.27 44 0.28 45 0.57 46 -0.04 47 0.28 48 0.69 5 -0.57 54 0.4 55 0.37 59 0.37 6 -0.68 61 0.37 66 0.4 68 0.4 69 0.4 7 -0.57 72 0.37 74 0.36 75 0.36 8 -0.57 80 0.37 81 0.37 82 0.15 85 0.36 86 0.36 87 0.4 88 0.37 89 0.4 9 -0.68 90 0.37 91 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 29 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 donor 1 12 donor 1 13 donor 1 15 donor 1 16 donor 1 17 donor 1 18 cation 1 18 donor 1 19 donor 1 2 acceptor 1 20 donor 1 21 cation 1 21 donor 1 22 donor 1 23 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 4 11 14 16 29 cation 6 11 14 24 26 27 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 48 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 768 > <PUBCHEM_CONFORMER_ID> 002E5B1D00000001 > <PUBCHEM_MMFF94_ENERGY> 104.3511 > <PUBCHEM_FEATURE_SELFOVERLAP> 147.339 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410860949186160567 10439779 11 18121218684124696295 12422481 6 18336537288476472378 1361 2 17831309294415795607 14017579 51 18409442574950177155 14040222 383 18409455748094148484 14725015 67 18125159591665579425 16112460 7 18268995289298156016 22311459 1 18049732002983117501 653340 110 18338805610227791109 > <PUBCHEM_SHAPE_MULTIPOLES> 864.37 18.73 8.54 1.75 9.2 3.23 -0.35 -6.48 -8.9 -10.3 -1.36 3.41 -0.03 0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1762.271 > <PUBCHEM_SHAPE_VOLUME> 489.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2761171 -OEChem-09031415183D 21 21 0 0 0 0 0 0 0999 V2000 2.5685 -2.0692 -0.3566 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 1.3058 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 0.3920 0.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -0.7939 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 0.0008 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 -0.6187 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 0.1505 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -1.4354 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 1.4966 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 2.0216 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -0.4500 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4309 -1.5682 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -0.1377 1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -1.6680 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -0.6770 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 -1.9958 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5865 -2.1278 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5848 2.1405 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7015 3.0645 -0.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 1.3631 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 0.0379 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2761171 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 16 24 14 21 11 7 18 19 4 6 13 22 17 9 5 20 8 2 23 15 3 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.38 10 0.16 11 0.35 14 0.15 18 0.15 19 0.15 2 -0.62 20 0.37 21 0.37 3 -0.8 4 0.14 5 0.17 6 -0.15 7 0.09 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 8 hydrophobe 6 2 5 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 002A21D300000001 > <PUBCHEM_MMFF94_ENERGY> 28.9017 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18409721872493824632 11206711 2 18113900442235965517 11769659 78 18272086080480919975 12716758 59 18046909277461754984 12932764 1 18201727214959904978 14128692 85 18340492265259325249 15477762 27 18267019638580343751 16945 1 18337120080086881928 19973954 147 18266743485189224128 20201158 50 18261672674600078107 20645477 70 18119523487004681247 20711985 344 17897441701025663753 20871998 184 18271526386149359759 20871998 22 18410865360181013259 21501502 16 18338240336886693538 23552423 10 18042415642369566150 23559900 14 17619627978842859542 2748010 2 18337390422661303278 81228 2 18188211987813913913 > <PUBCHEM_SHAPE_MULTIPOLES> 220.26 4.8 2.11 0.74 0.03 0.16 -0.02 -2.74 -0.11 0.1 -0.39 -0.16 -0.1 0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 440.978 > <PUBCHEM_SHAPE_VOLUME> 132.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2733526 -OEChem-09031415183D 57 59 0 0 0 0 0 0 0999 V2000 3.4149 1.5128 -0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6414 0.4006 0.5872 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 0.1903 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -1.1237 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5839 0.5343 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8113 -1.5727 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 1.2652 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4164 -2.2520 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0588 0.6500 -1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 0.7474 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1376 -1.7114 1.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 1.1901 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 0.9788 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 1.0766 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 1.6837 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3337 1.7803 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8394 -2.7135 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 -2.8047 -1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 0.8210 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3177 1.0919 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 2.6831 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 2.7795 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 -3.7736 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 -3.8649 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 3.2309 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3721 -4.3493 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9381 0.1247 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 1.4246 1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9973 -2.5323 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5259 -0.8803 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 0.4864 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1596 0.6667 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5704 -2.5270 2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2004 -1.9437 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9281 -0.7965 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 1.0672 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 1.2634 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3726 1.2617 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 1.4399 2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0119 1.7146 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5519 0.0354 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 -2.2700 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5881 -2.4357 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 1.9033 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.1678 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 3.0344 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 3.2070 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5307 -4.1496 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -4.3129 -2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6911 4.0091 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 -5.1743 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8443 -0.6602 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3685 1.0139 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6495 -0.2467 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6159 1.1867 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 2.4225 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9020 1.4573 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 21 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 39 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 24 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2733526 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 1 8 9 5 6 7 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.36 10 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.81 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.27 28 0.27 3 -0.06 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.17 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 6 0.14 7 0.03 8 0.03 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 11 hydrophobe 1 2 cation 6 5 9 10 12 13 14 rings 6 7 15 16 21 22 25 rings 6 8 17 18 23 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0029B5D600000003 > <PUBCHEM_MMFF94_ENERGY> 102.977 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10319688 77 16907757335148670678 11049842 53 18118153336269717964 11524674 6 18342451535241039446 12422481 6 17823130134405817666 12597179 24 18271810086272583926 12788726 201 18048609406001161991 13140716 1 18264217924059891067 13149001 5 17758981237782018283 133893 2 17972580118782731631 14659021 117 17838599408563893794 14856354 85 16805611382183600632 14955137 171 16757782330433895473 15021287 119 17240484732418372700 15042514 8 18048603917191849683 15230672 131 18335419007900284658 15439362 3 17975973168474041757 15537594 2 17458337525707940552 15927050 60 18341610369848680935 167882 2 18121776132546531103 20554085 129 18057585617003857913 20771845 165 17899128326225186317 21033648 29 18272641376987594048 23522609 53 17459775699765823756 23559900 14 18123746728293928240 23728640 28 18266181819078051258 283562 15 18338801234262693163 3383291 50 18265897037203740090 3411729 13 18119529838949523745 38695281 34 18337107865548071338 4015057 19 16702014335826306544 4017518 198 18342455912076952302 4073 2 18341608270658874528 4144715 1 18196370536692810832 469060 322 15687829427239106840 5265222 85 18266472078053445908 5385378 56 18194691362881927545 559249 180 18407757041357663360 58260988 114 16660934394751696970 7226269 152 18131071519933757728 9981440 41 18412268303101442137 > <PUBCHEM_SHAPE_MULTIPOLES> 565.38 13.46 4.92 1.53 31.5 5.68 0.02 -12.55 -3.82 -4.83 0.05 -0.35 0.02 0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 1207.408 > <PUBCHEM_SHAPE_VOLUME> 315.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2724387 -OEChem-09031415183D 33 35 0 1 0 0 0 0 0999 V2000 -4.4291 -2.2287 0.4850 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 -0.4215 -0.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2604 2.1498 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 2.2948 -0.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1789 -2.3921 -0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 -0.3858 -0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 1.2611 -0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -2.1603 0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 0.4092 -0.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 2.6765 -0.5938 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 0.3998 -0.3524 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8595 0.9394 0.9202 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3030 1.1087 0.4889 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5170 -0.1026 -0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0229 -1.3234 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 0.0354 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 -1.7306 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -1.0480 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 -0.8791 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 1.3975 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9599 1.1976 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 0.2138 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.1856 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1844 0.1173 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -1.6493 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9925 -1.1246 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 2.8007 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 -2.3441 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 2.3480 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 2.0646 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 -2.5565 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 3.4268 -0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 2.9079 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 12 1 0 0 0 0 3 27 1 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 30 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2724387 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 7 13 9 16 2 6 15 1 11 5 4 14 8 10 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.38 10 -0.85 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 -0.07 17 0.04 18 0.14 19 0.68 2 -0.56 20 0.55 27 0.4 28 0.15 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.4 4 -0.68 5 -0.68 6 0.05 7 -0.53 8 -0.57 9 -0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 donor 3 6 8 17 cation 4 7 9 10 20 cation 5 2 11 12 13 14 rings 5 6 8 16 17 18 rings 6 7 9 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 6 > <PUBCHEM_CONFORMER_ID> 0029922300000003 > <PUBCHEM_MMFF94_ENERGY> 56.8499 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.306 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18124877021318785736 10498660 4 18260258677256873149 10608611 8 18412260674675112528 10646746 165 18409446972864020148 1100329 8 16539330212727228016 11405975 8 18340489980336743561 12403259 226 18412541050530260817 12403259 415 18412826888919703921 12403260 363 18411408510430061199 12507560 40 18411978087765784080 13134695 92 17417799601011525544 13140716 1 18341615871485099977 13464514 151 17981887441377157701 13675066 3 18272642433638692994 14866123 147 16830664540623012914 15196674 1 18410012143310141699 15219456 202 18343300396339358436 15442244 35 18410011005560637112 17492 89 18409167735634621922 17804303 29 18409452466195958414 18186145 218 18273224070678191016 19049666 15 18412823611927975696 19591789 44 18409729556169646707 200 152 17561358483374286447 20510252 161 18339081592146941521 20645477 70 17988654016560468838 21065198 57 18410011009438782167 21065199 12 18411133671151319240 221490 88 18411142441548617898 22182937 141 18270970038220555697 23402539 116 18268142240379688055 23559900 14 18342173311712612606 3004659 81 18043257834708768334 3286 77 18412542128145241022 335352 9 18194119620686813732 350125 39 18408891711292442251 4214541 1 18408886217654613900 495365 180 17560221596962199816 5104073 3 18411138043275072483 59755656 215 18262516984157008399 69090 78 18201435943189536423 77779 3 18408605868049050996 81228 2 18044088184328743059 9709674 26 18337113457464160962 > <PUBCHEM_SHAPE_MULTIPOLES> 367.06 8.8 2.72 0.84 0.14 0.29 -0.11 -1.6 0.16 0.65 -0.03 -0.31 0.15 1.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 786.308 > <PUBCHEM_SHAPE_VOLUME> 206.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 1548953 -OEChem-09031415183D 57 59 0 0 0 0 0 0 0999 V2000 -4.6496 -1.7075 -0.6056 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 1.4255 1.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 0.4807 -0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 0.8397 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1559 1.5544 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 0.1927 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 1.0978 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1600 1.1733 -2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 -0.9214 1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 0.4407 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3848 1.1005 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 0.0953 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7995 0.4613 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3991 0.7512 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 0.7924 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 1.0822 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 1.1478 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 -1.2055 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 -2.3275 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 1.7528 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3793 1.4624 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9681 2.7333 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3703 2.4428 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -2.9891 0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -2.7006 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 3.0781 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -4.0515 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 -3.7632 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 -4.4385 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2829 1.7173 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8113 0.0304 1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2284 1.7299 -1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 2.5017 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0069 -0.1689 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6982 1.0822 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 0.1960 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 1.9587 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1930 1.2165 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 0.1738 -2.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 1.8805 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6419 -0.5851 2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 -1.7778 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1222 -1.2825 1.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 0.2213 2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7461 0.7452 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 0.8067 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5609 1.3444 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 1.4902 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.9724 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 3.2278 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9130 2.7112 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 -2.6977 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -2.1830 -2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 3.8414 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 -4.5772 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -4.0645 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -5.2656 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 26 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1548953 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 11 5 13 14 12 10 7 8 4 2 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.14 10 0.03 11 0.08 12 -0.06 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.03 18 0.11 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 4 0.27 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 6 10 11 13 14 15 16 rings 6 17 20 21 22 23 26 rings 6 19 24 25 27 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0017A29900000001 > <PUBCHEM_MMFF94_ENERGY> 97.6819 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18342741772447386761 10369192 42 18334864883714357669 105312 117 18410294696640454005 107951 10 18411702084366873543 10940486 97 18263930002242759428 11200772 48 18342742927075462656 11524674 6 18060133241432801590 11796584 16 18343866641503386600 11991303 11 18409452504866300326 12597179 24 18342740680449046582 12643181 29 18342175558307647014 12788726 201 17978766215971621523 13690498 29 18053391182281447454 14856354 85 16732709358620172569 15183329 4 18342178839167425512 15230672 131 18336548227611105838 15439362 3 18049719616920310957 15927050 60 18342736287299434951 167882 2 18123183511957257539 20554085 129 17915723319826586081 20642791 178 18193541299457539995 21133665 82 18341892975108620054 21756936 100 17385445431618537033 22440779 20 17536898910574274050 23559900 14 17988637541187578800 249057 3 18410855469277947680 3383291 50 17560798878984780462 3411729 13 18192992609148312929 3610482 184 17749401398868933540 4015057 19 16630236021620121632 4058900 60 18267032651993432792 4073 2 18268141136836688040 44062 13 18340206418470195906 44426695 248 17974326271912232099 5085150 59 18130779062741514582 5265222 85 18340211915764519404 5385378 56 18196940968294287857 559249 180 18411975867236134714 59755656 520 18272931614245824417 6371380 46 18272359859298444272 6523845 18 18130786768265661601 6669772 16 18340207367188847023 > <PUBCHEM_SHAPE_MULTIPOLES> 587.83 16.49 4.75 1.66 34.51 6.33 0.21 -13.49 2.74 -6.11 0.67 1.26 -0.23 -1.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1243.057 > <PUBCHEM_SHAPE_VOLUME> 330.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 1547484 -OEChem-09031415183D 56 59 0 0 0 0 0 0 0999 V2000 -1.4225 0.4419 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 1.6949 0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2433 -0.2971 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 1.8730 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6423 -0.0928 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0365 0.2636 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.4345 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 2.2291 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 0.7541 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 -1.5588 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6212 1.5316 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 1.7873 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -2.3616 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 0.4645 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 -2.0420 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 2.5641 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7329 -3.7056 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7218 1.2412 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 -3.3860 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4798 0.8653 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0829 2.2910 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 -4.2177 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 0.1799 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 -0.1669 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 -0.1061 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9739 -0.8159 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8581 -0.7553 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 -1.1102 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -1.3620 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 -0.2340 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 2.0619 1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 2.4637 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -0.0603 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -0.3124 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 0.0826 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.3955 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 3.4905 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 3.2914 -0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 2.1718 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 1.6306 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 2.0033 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8991 -1.9715 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 -0.3243 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8913 -1.4178 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6065 3.3796 1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -4.3530 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3106 1.0327 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 -3.7836 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 0.8192 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 2.8962 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -5.2637 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 0.0216 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6135 0.1650 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 -1.0973 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6521 -0.9846 -1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8918 -1.6167 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 20 2 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 14 43 1 0 0 0 0 15 19 2 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 45 1 0 0 0 0 17 22 2 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1547484 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 46 28 41 10 36 42 25 21 33 17 27 39 31 32 9 18 26 38 40 16 3 35 12 23 24 15 11 29 20 43 5 37 45 13 4 44 34 30 7 8 2 14 6 22 47 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.81 10 -0.14 11 -0.29 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.18 21 -0.15 22 -0.15 23 0.03 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 0.27 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.27 7 0.27 8 0.41 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 2 cation 6 1 2 3 4 6 7 rings 6 10 13 15 17 19 22 rings 6 23 24 25 26 27 28 rings 6 9 12 14 16 18 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00179CDC00000001 > <PUBCHEM_MMFF94_ENERGY> 90.1839 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.451 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18266741466359955328 10119406 146 18335699481880681007 10305334 12 18408322163937679178 10319926 262 18271803549427343824 10369192 42 13912326763205281865 10391435 84 18341324566340832104 10577160 183 18042668555660881651 10622 236 18193553591611431062 11101153 10 10519693510262065122 11315181 36 17418374696557648368 11331351 85 17822011982910862452 11524674 6 17846777394891947974 11545043 162 18202282554373631738 11796584 16 18412830192361243844 11809386 21 18335420235290286099 12107183 9 18408606933412417880 12144603 126 18186809063566116156 12422481 6 17703795847140472366 12616971 3 17458349654268283924 12643181 29 18410854348364673862 13073987 5 18264490770637260072 13165053 103 18131062723825119703 14118638 360 18119253011175264068 14347332 77 18195247947614590823 14866123 147 18337957887116424563 15183329 4 18260829267946577196 15347590 135 11887671818782526357 15348495 7 17988638636488284344 15361156 5 17968106347629592948 15439362 3 18124318195362312493 15537594 2 17895189979148949480 17492 89 18050288360124776835 21304303 282 17273157703768560873 21781055 127 18058447591739944017 22311459 1 18337673018978516572 23522609 53 17897474798809220612 23559900 14 18342170124399343936 249057 3 18409448076818736997 2747138 104 10087631654278229077 3004659 81 18187368727679781780 335352 9 18408040697566422165 3383291 50 18273216413427203335 397830 11 17845643885310540936 4017518 198 18059855026299826486 4073 2 18341894121695348784 44062 13 18336827588513834389 444769 64 18334861593151762785 44802255 64 17603858976081065511 484985 159 18336822095841987519 5081480 168 14779549040906076476 5085150 59 18131627893780585063 5104073 3 18200317744338397608 513202 73 18191313873852271667 559249 180 18409448094108836739 58260988 114 17241062010540592219 59755656 215 18341614759731843124 59755656 520 18408036308916538413 613672 6 17775015582957987700 6371380 46 18271237236135429473 6691757 9 18201164278128814921 70251023 43 17689153835366014443 7970288 3 17618786198631412907 > <PUBCHEM_SHAPE_MULTIPOLES> 566.26 20.47 4.06 1.2 42.44 4.04 -0.03 0.64 -0.34 -8.25 0.14 0.22 0.32 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1221.063 > <PUBCHEM_SHAPE_VOLUME> 307.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 941361 -OEChem-09031415183D 56 59 0 0 0 0 0 0 0999 V2000 -3.0735 -5.4571 -0.5171 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8332 3.0606 -0.5322 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 0.5166 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 1.7903 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9373 1.9533 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -0.2063 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 -0.0171 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 2.5139 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 0.3535 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 2.3235 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4959 -1.4900 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 0.8157 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 1.6434 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 -2.2831 1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 1.8599 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0324 -1.9883 -0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2588 0.5021 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3435 -3.6332 0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 2.6236 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2289 -3.3382 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 1.2660 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 0.9712 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 -4.1608 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 2.3267 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0483 0.3027 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 -0.0218 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 0.0096 -1.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -0.6556 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2090 -0.6243 -0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3623 -0.9568 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 2.1595 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 2.5309 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -1.2751 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 -0.1251 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.0337 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 2.4569 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4167 3.5748 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 -0.2098 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 0.1551 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 3.3905 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6727 2.2486 -1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1442 1.7605 1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 -1.8811 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 2.0944 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 -1.3719 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -0.2959 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -4.2738 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 3.4477 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 -3.7481 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 1.0389 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 0.9069 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 0.1728 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9404 0.2634 -2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4692 -0.9196 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9963 -0.8590 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 -1.4515 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 22 2 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 0 0 0 0 16 45 1 0 0 0 0 17 21 2 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 941361 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 16 10 4 13 7 12 20 8 6 17 14 15 5 3 11 18 2 19 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.19 10 0.41 11 -0.14 12 -0.14 13 -0.29 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.18 23 0.19 24 0.19 25 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 4 -0.81 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.27 7 0.56 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 cation 1 4 cation 6 11 14 16 18 20 23 rings 6 12 15 17 19 21 24 rings 6 25 26 27 28 29 30 rings 6 3 4 5 6 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000E5D3100000001 > <PUBCHEM_MMFF94_ENERGY> 90.3556 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.451 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18266741470807896964 10119406 146 18336263531192736311 10305334 12 18408040693509097922 10369192 42 13912326767706126928 10577160 183 18042388188585208402 10622 236 18192991745664986878 10864689 126 18269005181019601358 10940486 97 18334579074334689940 11101153 10 10519694609989886258 11315181 36 17561365084449396376 11331351 85 17821730512339921372 11524674 6 17917990564237023300 11545043 162 18130224964820503722 11796584 16 18412548721785066948 11809386 21 18263645224272595946 12107183 9 18335703819401809768 12144603 126 18113623370682505500 12422481 6 17703796951047216262 12643181 29 18410855452303105236 13947934 56 18334855078029161972 14118638 360 18046068426493364700 14347332 77 18194686105472607435 14856354 85 16081380647942316417 14866123 147 18338520845517375115 15183329 4 18334014961051883296 15230672 131 18334574599611899778 15347591 1 18265897037546195876 15361156 5 17895485808059831012 15439362 3 18123191195901728469 16114785 44 15050918320547411867 17492 89 18051131689954273388 18608769 82 8286189544646490868 19311894 1 18336263543628855585 21133665 82 18337674088250722020 22311459 1 18337110069183402772 23522609 53 17897474803246612700 23559900 14 18341608274184416680 249057 3 18409449176272478852 2747138 104 9943515349774587884 335352 9 18407760317806475908 3383291 50 18343868827204267163 3534868 343 17324930747230931973 4017518 198 18131350765753870382 4073 2 18341331176131924768 4403749 210 18059284487845216550 44062 13 18337110171745120668 444769 64 18334580118043300248 44802255 64 17531238436268632463 484985 159 18337104674435363207 5081480 168 14779547945842416268 5085150 59 18131347518531695486 513202 73 18191314981827233531 531348 171 18336549412172441635 559249 180 18409167718406526497 59755656 520 18408317783750980221 6058803 2 18048899655475615957 6371380 46 18343013359396668520 6669772 16 18270686338382032263 6691757 9 18272660021529861481 70251023 43 17689153839502680739 7970288 3 17619630623677556934 > <PUBCHEM_SHAPE_MULTIPOLES> 592.88 20.94 4.78 1.18 46.01 6.39 -0.08 -2.82 0.25 -10.66 0.45 0.31 0.27 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1283.029 > <PUBCHEM_SHAPE_VOLUME> 325.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 667466 -OEChem-09031415183D 39 41 0 0 0 0 0 0 0999 V2000 -4.1034 3.4406 1.1488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 -1.8675 -1.4641 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 1.5804 -0.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 0.1107 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2293 0.7818 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 0.4986 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -1.3159 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 1.0669 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 1.8626 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 -0.3451 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 -2.2872 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1403 1.6637 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3052 -1.7331 1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8232 0.0061 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -3.6368 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 2.0004 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -3.0793 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 2.6001 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 1.5069 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 1.1752 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9549 -4.0293 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -0.1625 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5189 0.7942 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 1.8803 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 2.8523 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 2.1146 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 2.3137 1.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 -1.0656 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 -0.6282 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -4.3990 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 -3.3881 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 3.5975 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 2.6412 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2648 2.3553 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 2.3684 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 1.4721 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5759 0.5821 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3728 1.4255 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2336 -5.0774 0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 26 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 667466 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 4 10 9 3 1 7 5 8 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 0.1 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 0.27 19 0.27 2 -0.2 20 -0.15 21 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.81 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.06 5 0.14 6 0.03 7 0.03 8 -0.29 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 cation 6 2 4 6 7 10 11 rings 6 6 10 12 14 16 20 rings 6 7 11 13 15 17 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000A2F4A00000002 > <PUBCHEM_MMFF94_ENERGY> 71.808 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.326 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18042126470595326304 107951 10 18339654441831454894 10937287 8 18410856564225141104 11578080 2 16523628323536838641 12553582 1 17617372879776469819 12644460 14 18121514448800167713 12788726 201 17831016089514440002 12954195 1 18268712899197921614 13140716 1 18339075965338974139 13540713 5 18057031420942657213 14713325 29 18117285967287134666 14790565 3 18410577275418900408 14955137 171 17906183849586194898 15463212 79 18190170368568267408 15664445 248 17696203504054129734 16752209 62 18049145959270406154 1813 80 17543073381350002755 18785283 64 18191594038272509009 20642791 178 18267863882789247850 21033650 10 17985857975661016740 21524375 3 18260544558585004320 2255824 54 18266175020002150059 22907989 373 17687197795321072428 23366157 5 18117840988751733955 23419403 2 17478107839053496991 23557571 272 17621028094708995152 23558518 356 18337114570029443934 23559900 14 17272290128658630775 25147074 1 18057593288522193373 283562 15 18266176330346989931 3091708 16 9263902758606653706 3759504 43 18188211030035719578 394222 165 18334574594894530778 474 4 18334009471671702808 53917941 68 18192700362014153380 6034566 193 17823711947871784996 6138700 20 18194407698041692638 633830 44 18412268307143169444 7364860 26 18194961850920429027 81228 2 17546159061806209547 9709674 26 18126855030638301636 9981440 41 18409166614863715217 > <PUBCHEM_SHAPE_MULTIPOLES> 432.91 8.59 4.92 1.18 4.62 3.38 0.08 -11.77 0.9 1.61 -0.68 0.13 0.01 -2.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 907.561 > <PUBCHEM_SHAPE_VOLUME> 246.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 657255 -OEChem-09031415183D 58 58 0 1 0 0 0 0 0999 V2000 0.2219 4.0771 0.5693 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 0.0638 -0.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0384 -2.1815 -0.2066 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3935 -1.7254 0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8303 -2.3059 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 -3.4977 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -2.7691 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -3.0362 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 -0.4216 -0.7127 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2585 -1.6131 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6974 -2.0793 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 -2.8526 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 0.6977 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -0.9231 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 1.1316 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 1.2952 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 -1.3776 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 2.1628 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 2.3264 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 2.7602 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 3.3775 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 4.5002 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 2.3904 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 -1.5221 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 -1.7112 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 -1.6470 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 -4.0902 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2136 -4.1560 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 -3.4138 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -3.3825 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 -3.9295 0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 -2.4930 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6608 -0.6346 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 -0.9793 -0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -0.9867 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 -2.6658 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -2.7388 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -2.6783 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3942 -2.5372 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2093 -3.7523 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2585 -3.1319 -1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6425 -0.2515 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -0.3359 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 0.6865 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 0.9691 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 0.9206 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7683 -0.5133 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4772 -1.9354 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -2.0227 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5493 2.4885 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5198 2.7841 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6433 2.8495 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 5.0715 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7402 4.0910 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4209 5.1944 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 2.8690 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 1.9670 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6392 1.5505 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 657255 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 87 7 79 67 46 72 17 39 37 2 11 16 4 29 48 53 34 33 62 43 51 32 38 44 42 58 57 91 10 8 64 55 59 18 71 50 90 13 14 25 74 30 70 78 75 20 24 49 92 69 54 45 60 66 22 15 73 94 19 35 63 68 5 85 80 86 84 3 21 89 36 27 9 23 41 61 31 81 76 28 26 52 83 82 56 93 47 12 77 40 88 65 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.33 13 -0.14 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.1 21 0.23 3 -0.9 36 0.36 4 0.27 44 0.15 45 0.15 46 0.4 50 0.15 51 0.15 8 0.27 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 3 10 11 14 hydrophobe 3 21 22 23 hydrophobe 3 5 6 7 hydrophobe 6 13 15 16 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000A076700000001 > <PUBCHEM_MMFF94_ENERGY> 30.3736 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.682 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18337110039593359398 10670039 82 18337115545493565230 10871710 139 18124313796688040793 1100329 8 18411142416068665737 11513181 2 17839463633034635734 12104220 1 18265612084152033758 13122387 1 18050561851010531010 13402501 40 18411133654230205106 13615921 28 18413382133759708868 14251757 5 18335144181068627210 14647877 51 18267584787962890656 15006816 218 18049999188788282915 18336668 15 18113344098432745694 19930381 70 18338510949595733227 20764821 26 18337685208248222368 20765182 40 18336538319131993210 21344244 246 17835508698484602319 23559900 14 18340758334120039905 373842 8 18339357595921054864 463206 1 18337121102864520640 5047190 69 18340477899701561490 532947 4 18265601268907397999 6433294 58 18121498226698478584 9980921 221 18049471183633730038 > <PUBCHEM_SHAPE_MULTIPOLES> 466.33 10.65 6.67 1.05 16.02 4.17 -0.02 -8.53 -2.95 2.19 1.02 -0.36 0.39 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 892.646 > <PUBCHEM_SHAPE_VOLUME> 287.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 637858 -OEChem-09031415183D 42 43 0 0 0 0 0 0 0999 V2000 -2.9269 -2.6137 -0.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 1.8875 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9567 -0.8255 0.3214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 -0.2186 1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6654 1.8623 -1.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 0.4065 -0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 0.7386 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0478 -0.4142 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0218 -0.9689 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7028 -0.1936 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 0.9248 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -0.8334 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 0.5483 -0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 0.2839 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 1.0379 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 1.4581 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 -0.8124 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6741 -1.2761 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4211 0.9946 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6938 -0.3726 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9893 -0.3557 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -3.4687 -0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 2.2110 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 1.6098 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 1.0376 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0549 -0.0565 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 -1.2121 -1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9013 -1.4954 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -1.2460 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -0.7605 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 2.0929 -0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9254 2.5253 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5807 -1.4886 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6094 -0.0817 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5046 0.4928 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7161 -1.1637 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 -4.4955 -0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 -3.4170 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4474 -3.2835 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 2.6787 2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 1.3155 2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4337 2.9211 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 10 2 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 637858 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 15 24 21 22 28 16 29 1 8 11 7 31 27 23 19 13 6 20 4 18 26 30 2 17 9 10 5 25 12 14 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.62 11 0.62 12 -0.14 13 0.03 14 -0.14 15 -0.18 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 0.28 22 0.28 23 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.57 6 -0.42 7 0.3 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 13 16 17 18 19 20 rings 6 6 7 8 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0009BBA20000000F > <PUBCHEM_MMFF94_ENERGY> 94.7044 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.533 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18409171034174234373 11405975 8 18342457075595961168 11524674 6 17632856421403856470 11545043 162 17846216682991111594 11796584 16 18131075914122936974 12107183 9 17611739007902032040 12236239 1 18186239545478564357 12553582 1 17313373522865515736 12616971 3 17676482835797417402 12633257 1 18409451375321796756 12916748 109 9511468852693346646 13167823 11 18187646937900546532 13914758 101 17821721703350920861 14420673 8 18338801096571116822 14840074 17 17675927586108818166 15042514 8 18195811984727832359 15238133 3 18130514045900127824 15250474 111 18335694005517777782 15348495 7 17846208995316052698 15537594 2 17749107773345326674 17349148 13 18342733044292483069 17857418 61 18260543446309553654 1813 80 17240770540953326966 19438510 23 16198482923147067801 19489759 90 17918274242774744105 20554085 129 17844518921516969921 21033648 29 16773788178317213392 21267235 1 18259991486971779303 212916 134 18130223762071586849 22950370 63 18113899347530968684 23402539 116 18272647983342880445 23522609 53 17898037709955007452 23557571 272 17846226552530675620 23559900 14 18270396238414729821 3004659 81 18261114076123455796 314194 84 17313103017208918768 351380 3 17822006493757267818 5104073 3 18410299146042203384 5385378 56 18055364535439526833 559249 180 18260543394696041039 573450 72 18410855481613645365 5924683 9 17916292999867601255 602551 16 18343015623355551482 7064713 232 18341043052002715914 7226269 152 17846221012065302649 > <PUBCHEM_SHAPE_MULTIPOLES> 439 14.88 2.37 1.33 8.4 1.59 -0.44 0.33 -2.78 -3.22 0.13 1.07 -0.41 -2.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 924.514 > <PUBCHEM_SHAPE_VOLUME> 247.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 470071 -OEChem-09031415183D 38 37 0 1 0 0 0 0 0999 V2000 -5.4421 0.6382 -0.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 0.6371 0.1517 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7814 0.5221 -0.5408 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 0.5222 0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0497 0.5164 0.1884 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0494 0.5168 -0.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6575 0.5108 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.5157 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 -0.7314 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 -0.7299 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1957 0.5862 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1925 0.5847 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 -2.0447 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -2.0442 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1163 1.4008 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 1.4014 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -0.3896 1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 1.3842 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7014 1.3952 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -0.3793 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7303 1.3484 -1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 1.3450 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -0.7397 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1251 -0.6941 1.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -0.6923 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4254 -0.7370 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2066 -0.2501 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 1.5057 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2012 -0.2526 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1137 1.5034 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9694 -2.1525 -0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 -2.8835 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1953 -2.1495 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -2.1530 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -2.8820 -1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -2.1496 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -0.2667 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 -0.2676 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 37 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 470071 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 65 9 62 77 71 3 46 85 52 72 89 73 49 37 6 78 48 70 102 75 4 38 69 96 95 5 97 54 36 23 44 40 91 60 64 68 17 11 87 28 63 20 42 2 84 76 98 79 80 43 45 67 16 12 93 101 18 34 88 59 51 14 32 13 25 83 82 7 30 86 55 66 57 21 19 81 35 27 29 90 56 74 15 92 31 100 53 22 33 8 61 50 41 39 99 47 103 58 94 26 24 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 11 0.28 12 0.28 2 -0.68 21 0.36 22 0.36 3 -0.9 37 0.4 38 0.4 4 -0.9 5 0.27 6 0.27 7 0.27 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 1 4 cation 1 4 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00072C3700000001 > <PUBCHEM_MMFF94_ENERGY> 5.8048 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.747 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17632856438477671546 12500047 106 18410288138246374731 13533116 47 17917428671051693619 14123238 8 15697998543669419425 14251718 22 15410888591372928972 14252887 29 18412268324528558704 14386348 63 18410576188469693478 15375358 24 18410855464428546762 17834072 33 16200143322389600940 17834074 16 18410578383198248071 200 152 16988840584284574485 20279233 1 18410577283686386434 20645477 56 18259982674173881957 20645477 70 17916866816225080750 20828058 44 18260828223910431968 21652331 79 9439393623499063347 22169311 21 18411138034658886627 22485316 2 18410575084663221831 23048698 100 16845854581100826378 23402539 116 17385718123629187476 23532345 1 18130783490762768696 23557571 272 17967808302452796324 23559900 14 18410294701146125150 26918003 58 18342454846349419176 300161 21 18410285913194774533 58051976 378 18412547613240373628 90127 26 17203342095359436040 > <PUBCHEM_SHAPE_MULTIPOLES> 266.41 11.51 1.53 0.96 0.02 1.18 0 -0.92 0.02 0 0 0 0.05 1.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 486.307 > <PUBCHEM_SHAPE_VOLUME> 170.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 456201 -OEChem-09031415183D 64 68 0 1 0 0 0 0 0999 V2000 -2.8686 -1.9996 -1.2348 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 -3.9187 -1.0106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 0.1125 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4737 1.3697 1.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3858 -0.7938 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5350 0.8158 -1.4263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.5179 0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7230 -0.3496 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 2.6276 -1.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 4.6461 -0.4336 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0207 0.5950 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5130 0.3041 1.6812 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3213 1.5464 1.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9417 1.5121 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -0.5619 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 0.4396 2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6899 -1.7295 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 0.7774 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1801 -1.5201 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 0.6772 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -0.5879 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5278 -1.7627 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3192 -0.3994 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 -0.7263 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0766 -0.1692 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -1.6223 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 0.3772 1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6911 2.6426 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 3.8517 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4464 -1.6914 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 0.3082 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -2.8012 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 -1.4380 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7772 -2.6388 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 3.8986 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0049 -1.2735 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 -0.5714 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 1.6249 2.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 2.4656 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 1.9506 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 0.9799 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 0.6726 3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 1.2538 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 -2.5762 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5349 -1.9893 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 1.5383 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9718 1.1037 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3513 -1.3577 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7323 -2.4185 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2612 1.6472 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 0.4041 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 0.5290 0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -2.3806 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6773 1.1835 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 1.7914 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 4.1067 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -2.4968 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 1.0608 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0854 -3.7385 -1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2690 -1.2965 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2676 4.3018 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0420 -0.9498 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8549 -1.5046 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8407 -2.1650 -1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 25 2 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 29 2 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 32 1 0 0 0 0 23 33 2 0 0 0 0 23 52 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 36 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 35 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 456201 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 83 68 67 49 166 47 204 186 107 45 100 103 180 109 26 56 143 51 84 66 217 152 57 219 137 208 89 178 48 115 43 158 193 203 69 184 31 79 149 142 73 117 201 38 215 144 126 206 153 136 130 41 53 189 55 211 78 169 29 110 97 70 154 120 140 112 63 207 72 175 34 19 23 20 145 163 74 188 98 65 42 171 95 198 187 80 183 77 123 191 17 32 131 168 125 177 88 161 54 199 76 114 8 94 82 190 129 197 181 157 36 121 50 128 213 192 170 202 81 148 174 4 90 146 122 173 164 58 40 159 102 118 11 96 182 116 132 108 147 105 205 3 210 127 59 216 104 212 139 33 86 13 155 28 167 196 165 91 185 99 156 162 113 106 101 61 21 30 124 46 44 71 195 60 52 209 64 111 24 135 141 15 75 150 160 12 7 22 179 10 134 92 172 176 214 194 5 87 119 93 200 39 9 151 25 2 133 62 14 35 6 27 18 37 85 138 218 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.18 10 -0.57 11 0.7 12 0.28 13 0.28 14 0.26 15 -0.14 16 0.28 17 0.37 18 0.37 19 0.3 2 -0.18 20 0.3 21 0.1 22 0.18 23 -0.15 24 0.08 25 0.57 26 -0.15 27 -0.15 28 -0.3 29 0.04 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.18 35 0.08 36 0.06 4 -0.56 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.84 8 -0.66 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 3 9 10 29 cation 5 3 4 11 12 13 rings 5 9 10 28 29 35 rings 6 15 22 23 32 33 34 rings 6 21 24 26 27 30 31 rings 6 7 8 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006F60900000001 > <PUBCHEM_MMFF94_ENERGY> 112.3244 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.868 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11891328760260293650 10670039 82 18113617859474619024 11477941 20 18333728009501331813 11497681 19 18343301478603039102 11621639 254 18261681466815046796 11756154 67 18339922723143541367 12082328 90 17489593321001403600 13673619 4 17917706950752000195 13690498 29 18343013398272185943 13757389 114 18339914902483069765 14068700 675 18335140916229026365 14856354 85 18408884074567004887 15183329 4 18334013891942364186 15198563 99 18336812144803605373 15392192 29 18339085990895728851 15461852 350 18411142424991137230 15876981 60 18260833683320579917 17686467 74 18337391642648436320 1813 80 18191001574379911643 18603816 31 12679173916800081468 19611394 137 17898015870246923179 20721686 124 9812746043023256233 21057603 43 18056758952544138633 21344244 246 18046344412586221109 255183 451 18120924269640741807 2838139 119 18113626677527611884 3388396 114 17095512968321883577 3525247 94 18339638934013180722 3552219 110 18202010971002094057 4197921 191 18186232923240796410 4353968 344 18335135342120533334 44280117 145 18342740714798235008 497634 4 18130790032145640921 531348 171 18192989314180857907 54039377 194 17203331138850585822 58260988 114 14835540575793039517 6057620 51 18259982695337936906 6058803 2 17390205058667496889 636775 8 17917998307989912518 999808 66 15698285507935886402 > <PUBCHEM_SHAPE_MULTIPOLES> 701.2 26.84 4.19 1.64 57.84 3.56 0.65 -18.98 -11.45 -9.54 -2.14 -0.37 0.47 -1.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1497.993 > <PUBCHEM_SHAPE_VOLUME> 390.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 449215 -OEChem-09031415183D 13 13 0 1 0 0 0 0 0999 V2000 -1.7918 0.0006 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.4514 0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 1.0950 0.1399 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -1.4053 0.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -0.7224 -0.4202 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9573 -1.1485 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 0.7291 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 -0.8081 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -1.9951 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -1.4035 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 1.9917 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 -1.0850 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -2.4042 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 449215 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.32 11 0.37 12 0.36 13 0.36 2 -0.57 3 -0.39 4 -0.99 5 0.33 6 0.28 7 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 1 3 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 0006DABF00000001 > <PUBCHEM_MMFF94_ENERGY> 6.9503 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 17691978063572210966 20096714 4 18269279121747240301 21040471 1 18051133893082709133 29004967 10 18193002508341275627 > <PUBCHEM_SHAPE_MULTIPOLES> 122.36 1.78 1.61 0.6 0.16 0.19 -0.02 -0.11 0.07 -0.43 0.1 -0.01 0.05 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 243.771 > <PUBCHEM_SHAPE_VOLUME> 74.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 441383 -OEChem-09031415183D 67 71 0 1 0 0 0 0 0999 V2000 3.8423 -1.6594 2.2730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4265 -4.9255 -0.0615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0837 0.1460 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 0.6961 -1.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 0.7486 -1.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2561 -0.7522 0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 -0.1023 -0.1405 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 2.6374 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6076 2.9556 1.6348 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 4.6309 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8537 0.2611 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3447 -0.7214 1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4312 0.0038 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9046 -1.0103 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 0.2721 -0.0881 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6353 -0.5283 0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 0.1513 -0.5076 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7771 1.0552 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1550 1.3581 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 0.1133 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 -1.0472 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 0.6389 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0407 -1.5715 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5605 -0.5726 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -0.1963 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 0.6364 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 0.5404 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 -1.9691 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -1.3250 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 0.0172 -1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 0.8498 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 -3.1689 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7302 -2.5247 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5421 3.6382 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 -3.4466 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2129 4.1705 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4827 0.2424 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9160 1.2697 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3893 0.2509 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5855 -1.4940 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4137 -0.9228 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 0.8351 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2558 -0.9070 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 -2.0470 0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7427 0.4611 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0528 -0.8682 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6475 2.1150 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 0.8781 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1262 1.5387 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3357 1.0996 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 -0.0797 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 1.6162 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1245 -1.5465 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5878 -1.3878 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7877 -2.5879 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3674 -1.4477 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4937 0.3306 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6073 -0.6342 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -0.6213 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 0.9004 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 -0.6204 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -0.2293 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3688 1.2877 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5106 -3.8890 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4265 -2.7266 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 3.5947 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 4.7376 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 35 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 22 1 0 0 0 0 5 27 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 34 1 0 0 0 0 9 36 2 0 0 0 0 10 34 2 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 60 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 2 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 36 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441383 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 16 38 18 9 19 22 1 15 14 23 43 21 31 12 10 32 42 5 11 3 44 26 36 29 28 40 4 34 35 24 33 39 27 30 8 20 7 41 2 6 25 17 13 45 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.18 10 -0.57 11 0.27 12 0.27 13 0.37 14 0.37 15 0.7 16 0.27 17 0.28 18 0.28 19 0.26 2 -0.18 20 0.1 21 -0.14 22 0.28 25 -0.15 26 -0.15 27 0.08 28 0.18 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.04 35 0.18 36 0.37 4 -0.56 5 -0.36 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.84 8 0.31 9 -0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 3 16 23 24 hydrophobe 3 8 10 34 cation 3 9 10 36 cation 5 3 4 15 17 18 rings 5 8 9 10 34 36 rings 6 20 25 26 27 30 31 rings 6 21 28 29 32 33 35 rings 6 6 7 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006BC2700000010 > <PUBCHEM_MMFF94_ENERGY> 111.3602 > <PUBCHEM_FEATURE_SELFOVERLAP> 68.767 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18268146449810985126 10533779 47 18335432287986182763 11411753 29 18187921751156856005 11456790 92 17632863014758443099 11578821 258 10447928357297515603 117089 54 18049443639455071926 12089408 11 18060702819654572127 12133447 93 16805595942451177535 12342043 65 18187077313615602532 12522641 24 18409729573122162696 13533116 47 18409445903786623412 13692115 27 18197783207318025220 13782708 43 18259981552707279095 14400156 188 18337391535697175738 15131766 46 17912917581086560549 15183329 4 14490467595905697413 15419008 91 17604411008402103405 15554971 5 17132111365079692317 1577012 14 17417810708087233349 17852330 31 18059845216742221418 19301679 30 18198909119207533910 19315958 150 18262521510714642241 19841028 212 18333731312520963163 2026 5 18190176780818160690 20505436 4 17772751813434718716 20578428 11 18338805611066581052 20982279 24 17969239879994261379 21057603 69 17124813674578278960 21130935 74 18338800134693290035 21344244 78 18129929106325853824 21781055 127 16056335975978466095 21792934 111 15195289686231697515 21814621 53 18260820493613462117 23523766 6 18262242098213485486 255183 451 18270965644758655604 437795 160 14405171890854719447 44317340 157 18338232768885552533 45377200 153 16443645575062555307 4625314 4 18412541016824845287 57816373 69 18410853248452763230 58260988 587 18263364858267989476 5912855 24 18055907951222842470 68570916 9 17916299614765492543 9831232 110 17313096424175967759 9962374 69 18271515468458921414 > <PUBCHEM_SHAPE_MULTIPOLES> 702.09 31.42 4.51 1.65 80.04 1.72 -0.14 -24.74 -4.33 -16.99 -1.45 0.34 -0.11 2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1491.829 > <PUBCHEM_SHAPE_VOLUME> 396 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 439530 -OEChem-09031415183D 63 66 0 1 0 0 0 0 0999 V2000 0.0905 -0.7086 -0.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 2.7855 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -1.9090 -3.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6153 2.2837 -1.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9381 -3.8621 1.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.0424 -0.3851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 1.7838 -0.3488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -0.9808 -1.1376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 1.0177 1.6312 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 3.9488 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8138 -0.6868 0.3583 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 0.6065 1.9161 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9047 1.3947 -1.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5650 1.6026 -1.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9776 -0.1149 -1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8970 0.3409 -0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7884 -0.4986 -3.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.2838 0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 2.2019 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -0.8026 -1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 2.5330 0.7377 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4353 -0.3070 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 1.6751 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -0.1243 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 0.1975 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 1.1244 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 -0.5746 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 -0.3947 2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 -1.4704 -0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 -0.4827 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 -1.9388 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 -1.7590 2.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -2.5310 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -4.5915 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 1.9673 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 1.6477 -2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9124 -0.5523 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 0.4333 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 1.6953 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5705 -0.0564 -3.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1926 -0.1855 -3.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 3.5281 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -1.1954 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 2.3785 1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 -2.1296 -4.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6244 1.9795 1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 1.8447 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 4.2124 1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 4.5179 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 1.7036 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -0.1303 -1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.1969 3.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2516 -2.3618 -0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6216 -0.8693 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.8360 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2669 0.5841 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9051 -0.8751 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 -0.9880 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4018 -2.4790 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -2.2146 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 -4.5909 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -4.2352 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -5.6323 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 19 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 8 20 2 0 0 0 0 8 22 1 0 0 0 0 9 18 1 0 0 0 0 9 26 2 0 0 0 0 10 21 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 24 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439530 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 119 69 124 46 40 98 9 3 107 117 94 41 127 6 71 115 54 103 111 50 32 20 25 16 37 15 97 88 19 66 114 74 67 75 87 45 11 91 79 133 61 29 44 139 140 122 108 104 77 72 106 134 93 33 63 89 12 137 113 48 81 125 27 128 85 138 35 78 135 55 36 52 64 10 42 24 73 39 136 21 105 26 132 118 62 100 53 2 92 110 82 121 31 70 101 47 68 5 109 112 102 28 65 60 18 99 131 58 116 96 76 7 51 34 129 23 80 120 90 56 95 14 22 57 123 130 84 38 4 43 8 126 83 86 30 49 59 13 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.99 11 -0.84 12 -0.62 13 0.3 14 0.28 15 0.28 16 0.54 17 0.28 18 0.11 19 0.57 2 -0.68 20 0.04 21 0.33 22 0.23 23 0.14 24 0.41 25 -0.14 26 0.47 27 -0.15 28 -0.15 29 0.37 3 -0.68 30 0.37 31 -0.15 32 -0.15 33 0.08 34 0.28 39 0.37 4 -0.57 42 0.4 43 0.15 45 0.4 48 0.36 49 0.36 5 -0.36 50 0.15 51 0.15 52 0.15 59 0.15 6 0.05 60 0.15 7 -0.73 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 3 11 12 24 cation 3 6 8 20 cation 3 9 12 26 cation 5 1 13 14 15 16 rings 5 6 8 18 20 22 rings 6 25 27 28 31 32 33 rings 6 9 12 18 22 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0006B4EA00000001 > <PUBCHEM_MMFF94_ENERGY> 94.5283 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.528 > <PUBCHEM_SHAPE_FINGERPRINT> 10010297 198 17905052804345546045 11007060 377 17131250425019222756 12128747 34 18270686346529023550 12422481 6 18202566206787900588 12633257 1 18268452233986496001 13008946 170 14390772990333952302 13782708 43 18412827984796072322 14068700 675 18041558169798345975 14114207 22 16734369523301182171 14705955 166 17916877803152779833 14844126 61 18334582348006578803 14856354 85 18259987063223997566 14955137 171 18413389839332626252 15183329 4 14056996148339129778 15320294 125 17676217862154084811 15348495 7 18343581850115851544 15352257 5 18187929409711194450 15513586 35 14259924316522383971 16993438 75 16198195928298982441 17324776 126 17980189009113878879 17780758 139 18333171669955590281 17913733 40 17274829021261202350 18608769 82 18408603648389898026 19611394 137 18413388752816307056 21033648 29 17560504123678851849 21133410 52 16545234126238233413 22122407 14 16271931497682462473 23536364 44 11746926599459327079 23569914 152 11606139598784471056 23569943 247 15408932389137238654 2838139 119 13398626143616729618 3383291 50 18408891746480596627 397830 11 18340200895253250976 4073 2 18340487773113865354 484985 159 18041547123074317743 5364581 5 18341893047189589241 9953998 17 18335984190076014432 > <PUBCHEM_SHAPE_MULTIPOLES> 635.49 17.11 3.74 2.45 26.61 1.61 0.85 5.48 -9.39 -8.52 -0.39 -0.33 0.5 1.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1362.049 > <PUBCHEM_SHAPE_VOLUME> 348.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 180933 -OEChem-09031415183D 30 33 0 0 0 0 0 0 0999 V2000 -2.1125 2.7022 -0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 -2.2409 -0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 0.5641 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 -0.5890 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5065 0.3968 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2085 -0.4586 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -0.8896 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 0.8303 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1408 -1.8532 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 1.8151 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -2.0074 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 1.9472 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4573 1.5523 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -1.5467 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -1.1165 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 1.0026 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 1.2906 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 0.0588 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -1.3676 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 -0.0904 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 -2.7729 -0.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 2.7463 0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -3.0153 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 2.9486 0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -2.5742 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6169 1.9997 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5564 2.1515 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 -0.1080 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -2.2308 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 0.0566 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 180933 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.47 14 -0.15 15 0.47 16 -0.15 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 5 0.09 7 0.09 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 6 3 4 5 7 9 11 rings 6 3 4 6 8 10 12 rings 6 5 7 13 15 17 18 rings 6 6 8 14 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0002C2C500000001 > <PUBCHEM_MMFF94_ENERGY> 73.8439 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.511 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18342450443802452671 10608611 8 18412259553836308896 10616163 171 18411983571996377223 10967382 1 18338797806034570724 1100329 8 16826998760006934768 11132069 177 18411134723244246369 11578080 2 16843308249599724250 12107183 9 17687178691143204394 12403259 226 18340481261548195577 13140716 1 18411427241151593985 13583140 156 14476964471581647767 13675066 3 18131063844673588418 138480 1 15312097033636690285 14251751 93 18335133138095467545 14341114 176 18410863143882754681 14790565 3 17764033462676888912 14866123 147 16976190427907857498 15042514 8 18337957921302323179 15196674 1 18411138051806918922 15209289 33 18260832600529722483 15256400 18 18411700950416028432 15442244 35 18410573972588361146 15536298 74 18342457054083805002 16945 1 18267298931533904092 17492 89 18411138039044349718 17804303 29 18411984680060730420 1813 80 17312821584976302188 19141452 34 18342178873478970119 19591789 44 18410573963814147994 200 152 17917988391231477695 20510252 161 18342739611017858145 21267235 1 18410583897962720858 21279426 13 18266741264247819502 21421861 104 17825102606647618442 221490 88 18336833103357240088 23175994 123 17275107219251576248 2334 1 18411417310570007300 23402539 116 18341324561191394087 23559900 14 18342171181145427648 2748010 2 18411417280526367884 3004659 81 18261398794180711662 335352 9 18339080389413550509 350125 39 18411141329352730273 4214541 1 18411138017441918792 474 4 17096657693798385364 5104073 3 18411981377294015338 59755656 215 18337671910781450407 69090 78 18342173366814068398 7364860 26 18197497531462515224 77779 3 18410857659409893186 8809292 202 18334861623290263355 9709674 26 18411143562498464238 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 9.15 2.48 0.62 2.63 0.22 0 -1.06 0.15 -1.01 -0.08 0.01 0.01 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 917.696 > <PUBCHEM_SHAPE_VOLUME> 205 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 114811 -OEChem-09031415183D 35 35 0 1 0 0 0 0 0999 V2000 5.9842 1.8829 -0.1496 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4075 -0.8885 0.6702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 0.2284 0.4057 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 -2.6029 -0.2212 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 1.3136 -1.6632 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 1.5384 0.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9681 -0.2473 -0.7192 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 0.5522 1.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -0.1795 -0.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -0.2627 0.0801 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6579 0.0392 -1.1023 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8052 0.0865 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 -1.6334 0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -0.7426 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 0.9586 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4849 0.1742 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 -0.6984 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5693 1.0027 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 0.2272 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 -0.9800 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 0.2314 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 0.4989 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -0.7002 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -1.7448 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0492 -1.8186 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2022 -0.5010 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 -1.4277 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 1.6190 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7453 -1.3571 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 1.6868 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 1.2920 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -1.9598 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 -0.6951 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3779 -0.9928 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 -0.0854 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 114811 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 39 41 11 40 8 4 19 34 29 15 27 22 18 25 44 20 32 26 3 17 6 21 7 38 9 12 14 37 46 31 42 2 36 28 33 5 30 43 45 16 13 23 35 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.29 10 0.3 11 0.42 12 -0.14 13 0.34 14 -0.15 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 0.57 2 -0.29 20 0.11 21 0.64 26 0.37 27 0.15 28 0.15 29 0.15 3 1.2 30 0.15 31 0.4 4 -0.34 5 -0.68 6 -0.65 7 -0.65 8 -0.57 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 12 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0001C07B00000001 > <PUBCHEM_MMFF94_ENERGY> 34.9388 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.544 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 17822294642949808032 11089746 13 17489296482278075393 11796584 16 13623530156046094441 12236239 1 18412825789328818580 12507560 40 18267585706579431517 12516196 113 16370724842241789492 12596602 18 18259988188347537600 12616971 3 18341043090905179212 12670543 26 12463301292860454840 12916748 109 16128657444850121960 13288520 33 13839983300818751455 13583140 156 18409726266941635373 14251752 14 11527679548099918810 14251764 18 18343299267707127330 14341114 176 18202288000397502240 14341114 328 18273494589483473448 14955137 171 18187370943275926908 15183329 4 15841559569658659440 17834072 8 14620518947861928948 19784866 170 17632863022957850679 200 152 13767926814935094285 20281389 69 17703787024528488216 20645477 56 17561084696204575269 22079108 93 18336825385723086744 22224240 67 18186799209855948354 23035841 295 17676204659028672658 23198884 109 12535350091058490257 23402539 116 17060330829842788693 23557571 272 14924219383200770535 23559900 14 17458909357200445261 26918003 58 17894914036090128497 3009799 131 10159699084123313934 347723 3 13614522948565097102 3545911 37 17418657266930036028 465052 167 17530684303872377034 5104073 3 17417237862075539994 542803 24 18412825793903393044 59682541 35 18339087102822149859 59755656 215 17632585920447758302 59755656 520 18410851070804194918 633830 44 17774425196763684436 7495541 125 15574720226326690028 > <PUBCHEM_SHAPE_MULTIPOLES> 404.03 15.52 1.58 1.34 4.96 0.32 -0.02 -1.89 -4.86 1.06 -0.1 -0.81 0.03 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 796.425 > <PUBCHEM_SHAPE_VOLUME> 245.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 102175 -OEChem-09031415183D 35 37 0 1 0 0 0 0 0999 V2000 2.2922 -0.5587 -0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6019 2.2363 1.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 2.0219 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 -2.7299 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 -0.2026 -0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -1.7718 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 1.6799 -0.5741 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 1.0507 -0.2855 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 -1.1632 0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 0.9400 0.8705 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3868 0.4136 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5173 0.9056 0.4743 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5991 -0.3708 -0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9307 -1.6012 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 0.4027 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 -1.5083 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -0.5863 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -0.2241 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 1.9107 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 -0.8447 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 0.2751 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 1.1991 -1.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 0.9418 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -0.2818 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -1.4983 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 -1.7945 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 2.8289 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 1.9440 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -2.2199 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 -2.8081 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 2.9223 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 -2.1060 0.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1266 -0.5124 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0324 -0.0624 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3877 -1.7312 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 12 1 0 0 0 0 3 28 1 0 0 0 0 4 14 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 102175 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 22 33 9 5 35 10 13 23 2 8 7 29 21 27 34 18 30 1 19 31 32 17 28 16 26 25 20 15 4 24 12 11 6 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 10 0.28 11 0.54 12 0.28 13 0.28 14 0.28 15 0.11 16 0.04 17 0.23 18 0.41 19 0.47 2 -0.68 20 0.37 27 0.4 28 0.4 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.62 9 -0.87 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 9 cation 1 9 donor 3 5 6 16 cation 3 5 7 15 cation 3 7 8 19 cation 5 1 10 11 12 13 rings 5 5 6 15 16 17 rings 6 7 8 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00018F1F00000003 > <PUBCHEM_MMFF94_ENERGY> 48.8601 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.743 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18411132554444342164 1100329 8 16466706361742871200 12032990 46 18408044009333769023 12236239 1 16805317816420166820 12403259 226 18410568453381572349 12403259 415 18408036299788689389 12507560 40 18410568483683551268 12592029 89 17775008959812631319 12916754 54 18410295770271235001 13134695 92 17631433593670816752 13533116 47 18342458149174352275 13862211 1 18335137635728378547 14866123 147 16902718849016136858 15196674 1 18408885122786301373 15219456 202 18342172271681803956 17804303 29 18336830792686115694 18186145 218 18272093755576681580 19049666 15 18412259523966586896 19141452 34 18201159966324839647 19591789 44 18408883997420785643 200 152 17774995774483967637 20510252 161 18410856564378329985 20645477 70 18342742901443185982 21267235 1 18408611339922171858 21279426 13 18336541604517769365 23402539 116 18338509837795549463 23559900 14 18409445869431926044 3004659 81 17970637286411915198 3286 77 18413670192789362773 350125 39 18336549313503984981 3545911 37 18409450327771678396 4214541 1 18336264548366054308 43471831 8 18040710330000280219 474 4 16227467376552477348 5104073 3 18410292484642509289 5374978 207 18334292101809947848 59755656 215 18115305575664119767 69090 78 18201154446801162895 7364860 26 18411418428063279598 77779 3 18408886221955005309 9709674 26 18408325497037704122 > <PUBCHEM_SHAPE_MULTIPOLES> 363.21 9.68 2.29 0.82 5.51 0.04 0.07 2.55 0.48 -1.41 0.05 -0.32 -0.17 0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 783.75 > <PUBCHEM_SHAPE_VOLUME> 196.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 74989 -OEChem-09031415183D 45 48 0 0 0 0 0 0 0999 V2000 8.6389 -0.4437 0.0493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -2.5274 0.1783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 2.0871 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 2.7634 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -0.5182 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 0.3910 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4985 0.1625 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5063 -0.0620 -1.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -0.0663 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -0.2912 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -0.2493 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 0.1804 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 -1.1692 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9942 1.1909 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 1.1911 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 -1.0227 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -0.8120 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 1.5775 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 0.5235 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 0.9978 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0959 -1.2160 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -1.7943 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 -0.2057 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 0.8764 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4069 -1.4489 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7872 -0.1147 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 -1.5883 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 1.4704 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -0.2384 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3346 1.2429 1.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 0.9954 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -0.6199 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 0.4734 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -1.1313 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -1.3764 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.0813 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 2.1323 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 -1.8480 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0334 1.7938 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 -2.1612 -0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8014 -2.8496 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -2.7096 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1268 1.9140 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1635 -2.2251 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 0.1524 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 42 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74989 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 6 8 7 9 2 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.18 11 -0.12 12 -0.14 13 0.05 14 0.56 15 -0.15 16 -0.15 17 0.03 18 0.48 19 0.09 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.45 43 0.15 44 0.15 45 0.15 5 0.14 6 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 donor 1 3 acceptor 1 4 acceptor 6 11 13 14 17 18 19 rings 6 12 15 16 20 21 23 rings 6 17 19 22 24 25 26 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 53 > <PUBCHEM_CONFORMER_ID> 000124ED00000001 > <PUBCHEM_MMFF94_ENERGY> 68.8411 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.553 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18201430416288812896 102385 1 15191588918970827054 10299344 5 18040435486827315186 10411042 1 18121220042505779083 10595046 47 18334858307992216096 10730089 173 18335420166786457041 11315181 36 17967536787135589693 11524674 6 16702302377628755767 11719270 70 17988924453893676662 12107183 9 17613709328401445200 12166972 35 18113902675867613388 12236239 1 17676205771256221535 12516196 113 18343864428904327712 12741549 16 17346881161281443857 13288520 33 18409730673409074661 13402501 40 18201721760240701799 13533116 47 17385712566226356954 13782708 43 17989203754630232015 13885169 127 18411138009437488184 13947920 75 18040433304287525683 14251764 18 17967533472185708670 14251764 46 17603303761210607011 14341114 176 18412546526682355772 14933364 13 18413389843579490696 15183329 4 18409166593610502434 15419008 47 17988918964466595480 15849732 13 18040715879055536271 17844677 252 18411706495572547352 18335252 98 18341617023074281698 18608769 82 18342455975704739419 18681886 176 18260263087739607328 19489759 90 18259705592637277297 21033648 29 17703211967046474424 21150785 3 17458065971736359726 21236236 1 18413389813588637641 21267235 1 18334017233363395995 21315763 28 18409448098804711170 21623969 137 17346604062543902846 21792961 116 17774725273612889262 22224240 67 14405183972138877614 2297311 6 18411983559512083689 23035841 295 18260829301926150331 23402539 116 18410853278875697455 23536379 177 18410575072347928370 23559900 14 18340199786550197673 23569914 2 17619291742680184320 3004659 81 18409448086078091082 335352 9 18408598164038317173 3383291 50 17968664933838622851 34797466 226 18059584620007328700 3545911 37 18411699876959021548 4073 2 18114748243733507522 4325135 7 18408040719230766132 4340502 62 18343302565947157462 5104073 3 18268436745548371939 5265222 85 18270405018108605006 59755656 215 18408605838074587374 59755656 520 16805321119334778075 7495541 125 17988643033748811592 > <PUBCHEM_SHAPE_MULTIPOLES> 519.33 20.84 1.85 0.9 20.52 0.3 0 -3.05 0.67 -2.34 -0.04 0.46 -0.01 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1135.476 > <PUBCHEM_SHAPE_VOLUME> 280.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 72397 -OEChem-09031415183D 73 75 0 1 0 0 0 0 0999 V2000 -0.9944 -0.5559 0.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -0.1808 0.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 0.0587 1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -3.0847 2.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 0.7842 0.8788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 1.8643 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 1.3082 0.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -4.1939 -0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3874 -3.7960 -0.3849 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9735 -0.0601 -1.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 1.9433 1.3417 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 2.0988 -1.7323 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6622 -1.8905 0.5939 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8805 -1.5530 0.5275 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6486 -1.8497 1.3989 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5911 -2.7761 -0.6647 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9780 -2.4350 -0.7320 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6507 -2.4402 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4066 -0.3666 0.1650 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2290 1.0307 -0.9430 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7309 0.6720 -0.9184 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4448 0.6546 1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7771 1.2926 0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7891 2.0431 1.1135 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3152 0.1926 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1822 1.4143 -0.3650 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0860 2.7951 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 2.8244 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3473 2.6708 1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 1.4527 -0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8584 0.0344 -3.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 0.0475 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4403 -2.2780 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -1.7270 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -1.0781 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -2.5822 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -2.0155 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5068 -1.4432 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -3.1261 -2.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 -1.3066 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 1.9539 -1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 0.2956 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 0.2327 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 2.6207 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6192 0.4316 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7833 -0.7724 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.8052 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 2.3096 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 3.8210 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 -4.3985 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -4.7636 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 -4.3500 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -3.7764 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 3.4586 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 3.2954 -1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -2.9977 2.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 2.7424 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 2.8989 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 3.4629 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9596 0.0137 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1219 2.0259 0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 2.4776 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 1.4928 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 2.8766 1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5377 1.4080 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 0.9878 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 -0.7600 -3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -0.1054 -3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 -0.4295 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8969 -0.5963 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3840 0.0773 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0913 2.0248 -1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 3.0973 -1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 22 1 0 0 0 0 3 19 1 0 0 0 0 3 25 1 0 0 0 0 4 15 1 0 0 0 0 4 56 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 62 1 0 0 0 0 7 23 1 0 0 0 0 7 65 1 0 0 0 0 8 16 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 17 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 20 1 0 0 0 0 10 31 1 0 0 0 0 10 60 1 0 0 0 0 11 24 1 0 0 0 0 11 63 1 0 0 0 0 11 64 1 0 0 0 0 12 30 1 0 0 0 0 12 72 1 0 0 0 0 12 73 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72397 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 53 67 55 47 16 54 23 61 62 59 19 36 51 24 65 66 46 26 64 45 14 48 52 37 42 34 49 6 32 28 29 41 60 50 31 68 33 43 4 39 63 58 8 21 3 44 18 7 69 12 15 35 25 17 13 56 5 10 38 22 70 20 30 11 40 57 2 27 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.28 15 0.28 16 0.27 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.56 23 0.28 24 0.27 25 0.28 26 0.28 3 -0.56 30 0.27 31 0.27 4 -0.68 5 -0.56 50 0.36 51 0.36 52 0.36 53 0.36 56 0.4 6 -0.68 60 0.36 62 0.4 63 0.36 64 0.36 65 0.4 7 -0.68 72 0.36 73 0.36 8 -0.99 9 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 23 25 rings 6 5 22 24 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00011ACD00000001 > <PUBCHEM_MMFF94_ENERGY> 68.9791 > <PUBCHEM_FEATURE_SELFOVERLAP> 116.831 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18409737278351896801 10483366 6 18269572546288475950 107951 10 17968383458872000018 11513181 2 18058732377392374812 11578080 2 17314496055697359845 12788726 201 17399499612461197858 13583140 156 17603576431208968771 13944108 23 18193840327770936169 14251751 18 14333125325153883173 14251751 93 18193556885898507762 14790565 3 18339934748725110848 17492 54 18338503223028650023 22393880 68 17418084430099374209 22907989 373 17762051442922516125 238 59 18265311993958640037 2838139 119 18343301474745577240 3298306 158 18409450288948083204 3411729 13 18336271132746189073 3459 83 18059584551139905430 350125 39 18195817481436411410 38695281 34 18342745104513183446 4058900 60 18262809466591300657 474 4 18341046329263047459 513532 50 17346588674029378730 5265222 85 18049462610572843780 59755656 520 18410857698191329551 6287921 2 18057880247776248983 > <PUBCHEM_SHAPE_MULTIPOLES> 592.55 12.47 4.25 1.79 0.59 3.31 0.62 -10.26 4.23 2.41 -0.07 -1.67 0.19 -1.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1211.317 > <PUBCHEM_SHAPE_VOLUME> 338.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 68617 -OEChem-09031415183D 37 39 0 1 0 0 0 0 0999 V2000 -3.2742 0.9409 -2.5357 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -0.0587 -0.4728 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 1.7872 -1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 0.1242 1.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7143 1.5897 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.9883 0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2278 1.6699 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -0.8229 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -0.4196 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 0.0837 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -2.1603 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -1.3415 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 0.4785 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2012 -0.3480 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -3.0634 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -2.6526 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 3.1397 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9024 0.4411 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5362 -0.3853 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 0.0092 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -0.2232 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 2.1237 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 2.1258 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 0.9193 0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 2.7030 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 1.1445 2.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 1.3547 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -2.5160 0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -1.0391 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7998 0.8068 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -0.6584 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -4.0882 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4663 -3.3532 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 3.7632 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 3.1675 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 3.6190 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2904 -0.7246 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68617 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 16 4 7 11 14 15 8 12 3 9 5 10 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.18 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.27 18 0.18 19 -0.15 2 -0.18 20 0.18 27 0.36 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 4 0.29 6 0.41 8 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 cation 1 3 donor 6 10 13 14 18 19 20 rings 6 4 5 6 7 8 9 rings 6 8 9 11 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00010C0900000001 > <PUBCHEM_MMFF94_ENERGY> 52.2012 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.392 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17978536417545713040 10646746 165 16732695056236365829 11759241 127 18114455786118901255 12236239 1 17132114624015676203 12553582 1 17914619354070407758 12670546 177 18261671566915182207 12730499 353 18339650056732778515 13134695 92 18129653102672909584 13533116 47 18201722856217024179 13836976 161 18413105091247256206 13911987 19 18123765393895060616 14739800 52 15647626686913608548 14863182 85 17917987261808566510 14866123 147 10082925658722433845 15502722 9 18411422812581310620 15961568 22 17096373997738196213 16752209 62 15697999592506291425 16945 1 18343587313398459466 17134986 127 18193286414881528940 1813 80 17629777677335039822 18186145 218 18114740417849036337 19786989 88 18335985358364699176 20361792 2 17773588313347906819 20645477 70 18412259519566247835 20671657 53 18123192303338873382 20715895 44 12686741787459294351 21639500 275 18343299283963953970 22112679 90 16916792829388974683 2255824 54 18060418023497237666 23114952 82 18333737896499741908 23419403 2 17322451142351431586 23526113 38 17969510303112510883 23557571 272 17169289185402564763 23559900 14 17821727208734116235 23598288 3 17272859697225408705 23598291 2 17631470993866014577 238 59 18337657663952994943 2748010 2 18125736809837903386 3060560 45 18270960258089145600 312423 11 17988936526560682393 3323516 105 18411135823188709115 458136 41 18268451172454249818 46194498 28 18334013874013090863 5281201 14 18334573495583356125 57527585 21 18042108998948260589 59682541 52 18127385906002953189 6049 1 17968669224204118433 633830 44 17702399522400948560 7471813 234 17916579826383553250 77492 1 17132115727859168667 81228 2 17260186593275856858 8272917 22 18342465824412356673 9981440 41 15117284008854491440 > <PUBCHEM_SHAPE_MULTIPOLES> 410.35 8.12 2.82 1.69 8.8 0.46 -0.38 -0.96 -2.47 -4.71 -0.82 1.18 -0.54 0.85 > <PUBCHEM_SHAPE_SELFOVERLAP> 867.203 > <PUBCHEM_SHAPE_VOLUME> 229.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 65863 -OEChem-09031415183D 42 45 0 1 0 0 0 0 0999 V2000 -2.9484 1.3690 -2.5739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -1.0440 0.2440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 5.6894 0.4883 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -2.0745 -1.3310 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -0.7213 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -2.4448 0.7545 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 -4.4289 0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9519 -0.2796 -0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7681 -0.9967 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 1.2263 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 -0.1528 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -0.6395 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 0.0177 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4074 2.0310 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 1.7726 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -0.6701 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -1.7777 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9289 -3.3296 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7426 -3.1358 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 1.1977 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 3.4166 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 3.1580 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -0.2133 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 3.9800 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 -4.5566 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 1.6532 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 0.9538 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.6253 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -0.8253 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -0.6421 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 -0.4499 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2016 0.9407 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 1.1527 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -2.4533 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 -3.0338 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -2.6591 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 1.7629 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 4.0592 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 3.5834 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 2.5599 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -5.5252 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 1.3299 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 19 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 16 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 33 1 0 0 0 0 16 23 1 0 0 0 0 17 34 1 0 0 0 0 18 25 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65863 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 82 67 25 98 107 16 62 135 77 92 121 44 103 157 89 70 75 24 120 46 85 12 38 109 104 154 26 93 112 54 61 108 134 78 143 114 139 51 110 15 151 161 94 9 69 105 55 111 73 19 175 83 91 164 35 60 90 142 100 101 160 150 21 8 65 63 81 64 57 66 116 129 47 153 165 166 23 156 118 84 102 95 133 68 32 20 119 59 48 14 13 124 145 3 45 148 155 2 7 146 5 168 76 72 39 40 163 43 99 31 149 56 171 4 167 176 33 42 159 180 125 177 80 88 140 37 18 50 174 113 10 106 97 79 115 144 29 137 6 34 123 170 96 87 11 131 28 74 27 17 49 41 162 71 86 36 173 128 53 126 122 179 147 130 172 138 117 158 152 132 169 22 178 141 136 58 127 52 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.18 10 -0.14 11 0.46 12 -0.18 14 0.18 15 -0.15 16 0.04 17 -0.11 18 -0.3 19 0.04 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.18 25 0.08 26 -0.15 27 -0.15 3 -0.18 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.08 40 0.15 41 0.15 42 0.15 5 -0.56 6 0.05 7 -0.57 8 0.42 9 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 5 acceptor 3 6 7 19 cation 5 4 12 13 16 17 rings 5 6 7 18 19 25 rings 6 10 14 15 21 22 24 rings 6 13 16 20 23 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001014700000001 > <PUBCHEM_MMFF94_ENERGY> 59.5371 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.508 > <PUBCHEM_SHAPE_FINGERPRINT> 10940486 97 18117301180725630598 11552529 35 18334009502021297354 12160290 23 17968675842875536495 12788726 201 18116172093341240651 13583140 156 18342734096892097974 140371 6 18411703196774102157 14081887 123 18409451409687010994 14178342 30 18334867078099540134 16993438 75 18343292652592731238 17980427 26 17474374782407707893 19315092 285 16809504843173065304 20600515 1 18262247732630517271 21033648 29 17978241465167673880 21304303 282 17973408102329855525 21796203 349 17398149365117666154 22956985 138 17109314347664549170 23419403 2 17468731427741183093 23557571 272 18410571816192973182 23845131 108 17832154827389987929 255183 313 18269012920565707115 3380486 145 18055906834715636815 376196 1 17698713710527225012 3886686 26 17975105688254716650 4409770 3 18261384547346630575 508180 173 14653139932702419357 508706 21 18270963432391815276 5309563 4 18051973920013822432 57527585 103 18270976664616328873 59755656 520 18190171300470435581 6004065 56 17981882261990230895 7399639 24 18128812135349641816 81228 2 18190483665073666747 9709674 26 18200592493306352596 9981440 41 17915436351586748594 > <PUBCHEM_SHAPE_MULTIPOLES> 549.27 9.9 6.63 1.62 17.24 1.14 0.69 -0.02 -0.53 -11.87 -2.48 -0.55 -0.13 2.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1163.872 > <PUBCHEM_SHAPE_VOLUME> 312.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 51039 -OEChem-09031415183D 38 40 0 1 0 0 0 0 0999 V2000 4.3759 -2.8607 0.1803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 -1.2636 1.0217 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 2.5640 -0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 2.0851 1.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 0.5101 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3871 0.0327 -2.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2714 0.5146 0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6351 1.4084 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 2.3920 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 0.3141 1.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5689 1.5738 0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8682 1.7394 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.3919 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -2.2411 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -1.6662 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 1.6830 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0082 1.4114 -0.6118 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3725 0.0641 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5054 -0.0155 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8881 -1.0009 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 -0.3008 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3458 -2.3150 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0228 -1.6150 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -2.6221 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 0.4445 2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 2.3811 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 1.0672 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -3.2486 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1915 -2.3136 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 1.5863 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 2.2823 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 3.3332 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -0.7725 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 0.4568 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1360 0.8252 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -3.0993 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 -1.8554 1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7684 -3.6456 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 16 2 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51039 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 8 6 16 14 19 12 2 15 3 9 7 11 18 17 10 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.14 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 16 0.57 17 0.47 18 0.71 19 -0.14 2 -0.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 0.37 3 -0.57 31 0.36 32 0.36 33 0.15 34 0.15 35 0.5 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.65 6 -0.57 7 -0.39 8 -0.65 9 -0.99 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 3 5 6 18 anion 4 7 10 11 12 rings 6 19 20 21 22 23 24 rings 6 2 7 10 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000C75F00000001 > <PUBCHEM_MMFF94_ENERGY> 68.4575 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.135 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18412542120082846431 10928967 22 18130505361513295719 11552529 35 14619365645520257325 12553582 1 18341600564759648963 12596599 1 18199477566776979620 12633257 1 14979375323283067238 13631057 29 18342172318847134496 13726171 33 18059030426901646568 14251751 93 18412827984262698925 14251757 5 18339929311001088871 14576447 43 18409449202416133904 14617045 38 18411140234352198139 14931854 50 18334008415073448743 15196674 1 18337106770046678170 15537594 2 18410863165695480699 17349148 13 18114452435970648440 17492 89 18410569591643293035 17909252 39 18342459300220501626 20291156 8 18340480149483572499 21054139 6 18334857247219709462 21634736 98 18411417353604193232 221357 26 18410007780077601835 221490 88 18408603681794640075 22393880 68 18409729539100216116 23379529 103 18271529676274390622 235170 7 16588015814669830847 23559900 14 18342162397927082737 2838139 119 16371017308488022460 2871803 45 18263634221008877943 329604 57 18334576862500443658 4280585 95 17762903165319627686 > <PUBCHEM_SHAPE_MULTIPOLES> 461.21 11.22 3.22 1.28 0.37 0.5 -0.12 4.63 -2.54 0.85 0.08 -0.36 0.05 -1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 968.489 > <PUBCHEM_SHAPE_VOLUME> 261.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 47472 -OEChem-09031415183D 42 44 0 1 0 0 0 0 0999 V2000 0.6117 1.7973 -2.4142 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 2.1667 1.3899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 -0.6812 -0.0766 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 0.4845 -1.0521 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0915 -2.2472 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 -2.8191 -0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -0.6958 0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4021 -0.5822 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -2.1068 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 -1.4933 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -1.2882 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 2.0384 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 -1.7907 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9655 -2.8553 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -2.0352 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4182 -0.3573 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 -2.1562 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 -1.8464 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7891 -0.1685 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2061 2.5799 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 2.7412 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 -0.9130 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 3.7932 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4167 3.9544 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 4.4805 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3317 -0.4368 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6428 -0.7950 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7347 0.4319 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1891 -2.8532 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 -2.3958 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 -1.3321 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0375 -2.5460 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 -1.2786 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -3.3062 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 -2.7627 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8889 0.2288 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 -1.9795 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -2.4334 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 0.5626 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 4.2188 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8736 4.5048 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 5.4250 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 14 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 2 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 47472 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 25 42 41 11 43 19 29 30 24 34 40 6 13 36 3 20 18 31 8 22 4 37 21 28 38 17 9 14 27 32 12 33 10 35 16 15 2 39 26 5 7 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 0.14 11 -0.14 12 0.1 13 -0.3 14 0.04 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 0.18 22 0.18 23 -0.15 24 -0.15 25 -0.15 3 -0.18 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.33 40 0.15 41 0.15 42 0.15 5 0.05 6 -0.57 7 0.23 9 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 3 5 6 14 cation 4 4 7 8 10 hydrophobe 5 5 6 13 14 17 rings 6 11 15 16 18 19 22 rings 6 12 20 21 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000B97000000001 > <PUBCHEM_MMFF94_ENERGY> 60.3009 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18409735041475659033 11014199 57 18410294701231144788 11265709 11 18336265733993533159 11552529 35 18265893558310826184 12156800 1 16699249016368460761 12160290 23 17978757187396249895 12516196 113 18337950202977138339 12788726 201 18263946438976755214 140371 6 18337118950817204687 14713325 29 18269274565103807618 14955137 171 18266181819152014699 17980427 23 17917720136612750411 1813 80 18341341079699385791 18336668 15 18186525406223636797 20101258 96 18412546513343695609 20238998 120 18412821417432081649 20775530 9 18335972159940761136 21120745 212 18410582764265571068 21202864 24 18196943171126856721 21304253 13 18341333370654452379 21304303 172 18343304760722431011 21421861 104 18195262228591788241 21927370 108 17894923914420080866 23419403 2 17900229165234713733 23557571 272 18409729556422698430 23559900 14 17388249307124555375 23845131 108 17618225005714871601 283562 15 18334573512420879618 469060 322 17530684273464565164 5104073 3 18269545062735162098 5385378 56 17761218017967975587 6004065 56 18194675097851768655 6442390 28 17691976955402200113 7399639 24 18129364021599625554 7471813 234 18339643472569142559 7808743 9 18266177219858608720 > <PUBCHEM_SHAPE_MULTIPOLES> 513.98 11.74 5.46 1.42 16.76 5.32 -0.39 -11.71 2.07 -6.9 0.01 -0.22 0.7 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 1052.917 > <PUBCHEM_SHAPE_VOLUME> 299.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 43815 -OEChem-09031415183D 44 47 0 1 0 0 0 0 0999 V2000 1.6246 4.9026 -0.1871 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3017 -1.8571 -0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 0.3262 -1.5001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2213 0.3613 0.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -3.1817 -0.3814 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -0.6677 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9253 -1.4793 -0.8952 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8087 -0.9861 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 -2.9711 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 -2.4899 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 -1.3243 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 0.8325 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 1.5936 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3453 1.4373 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6053 2.9704 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1668 2.8141 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 -1.3062 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 3.5808 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -0.7777 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0193 -1.2903 1.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 -0.2365 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -0.2163 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2707 -0.7364 1.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4569 0.7018 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -1.0027 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 -1.1515 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -0.5029 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4891 -0.5724 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 -3.4211 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0254 -3.5214 -1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 -2.6807 1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 -2.8977 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -1.8891 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 -0.2686 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -2.8258 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 1.1301 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6602 0.8875 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 3.5675 2.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 3.2909 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 -0.7968 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 -1.7079 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 -0.7182 2.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3694 0.1957 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 1.7849 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 2 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 43815 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 80 37 74 66 9 21 46 77 68 55 18 16 58 10 56 38 45 35 61 28 41 29 67 13 78 50 60 14 63 4 62 57 59 39 54 11 27 44 72 64 32 75 70 19 76 33 71 17 31 2 26 12 52 20 47 3 42 34 36 15 49 65 25 30 79 5 7 53 81 69 6 40 23 48 51 43 24 8 73 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.19 10 0.27 11 0.28 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.19 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.56 3 -0.36 35 0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.9 6 0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 3 4 21 22 24 rings 6 12 13 14 15 16 18 rings 6 17 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000AB2700000001 > <PUBCHEM_MMFF94_ENERGY> 63.5929 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.828 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17687781584065605092 10688039 33 18192710043012687766 10937287 8 17762616587383328876 11456790 92 17970069938163465873 11545043 162 17385733474058783027 11640471 11 17631445846579223678 12166972 35 18131063818872415547 12403259 327 17821996614852881314 12633257 1 17896019087655998096 12788726 201 18046062658421072290 13004483 165 18193545676308737226 13134695 92 18410852127581894862 13583140 156 18334582369102438219 14466204 15 18119240671464800795 14713325 29 16321202070081540508 14790565 3 18049158067189953932 14866123 147 16533131170434191970 151778 21 18192441972265151369 15238133 3 18117286860534479759 15295992 7 18187372017281501427 15420108 30 17913744349774591826 15463212 79 17257643951114737776 15848702 68 18410011061189535780 1601671 61 18411415146761006458 17349148 13 17560799909861209979 18335252 114 18195231232271768861 18785283 64 18337112374904983907 192875 21 18130507448792898827 20567600 299 18343295968402701729 20739085 24 18412818106407701738 21033648 29 17604414242158470781 21033650 10 15482130309534790163 21315764 21 18411980282631911689 21475661 188 18188197733471560501 21641784 216 18121241791934719654 21860390 5 18272091582312681030 23175994 123 18263088716801669535 23559900 14 18334576837094545827 3052486 1 17902232208932212008 345986 75 17463108172910785202 469060 322 11814175934554430161 474 4 18343017817893942147 508706 21 17897433996603928389 513202 73 17694792818009624134 5252454 2 17980778338960828737 57724786 102 18261120672861328669 7399639 24 17614013201669716139 7808743 9 17113543073696169692 81228 2 17833280718469226234 8509985 295 18335417928823977506 9971528 1 18130786699029745542 9981440 41 17835789069004962201 > <PUBCHEM_SHAPE_MULTIPOLES> 464.05 9.22 4.42 1.44 12.53 4.39 -0.18 -1.72 -0.31 -6.93 0.31 0.5 0.03 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1012.682 > <PUBCHEM_SHAPE_VOLUME> 252.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 43507 -OEChem-09031415183D 56 59 0 1 0 0 0 0 0999 V2000 0.3578 2.1374 -2.3202 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5973 -0.0319 -0.6670 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 1.8040 2.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 2.5622 2.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 1.4712 0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 0.3648 2.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 -4.5983 0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 -2.8999 1.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 2.3298 0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 1.7030 -0.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0371 -1.2352 -0.5839 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 0.9048 -0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3391 -3.0469 -1.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3354 -0.9598 -0.3972 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3818 0.3504 -0.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 3.0373 -0.8331 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2627 2.7303 -0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5193 2.2176 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.9865 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 2.0166 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 2.3328 -1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 1.7290 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 1.1530 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 1.5186 1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8552 0.1130 -1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 -0.9358 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 -2.0989 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9713 -0.7140 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 -0.0958 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 -2.3495 -0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 -3.0573 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7039 -1.6724 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 -2.8441 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -2.5870 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2864 -3.3355 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 4.1034 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8538 3.6339 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 3.3594 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 1.6655 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 1.3767 -1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6867 2.0275 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 2.3143 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -0.3398 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 0.6550 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 2.2939 3.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4655 0.1954 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -1.4256 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -2.9610 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -3.9759 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7568 -1.5063 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6544 -3.5904 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4244 -3.0994 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7325 -2.5623 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -3.9720 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 -3.2046 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6677 -5.1130 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 45 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 35 1 0 0 0 0 7 56 1 0 0 0 0 8 35 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 23 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 29 2 0 0 0 0 13 30 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 33 1 0 0 0 0 31 49 1 0 0 0 0 32 33 2 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 43507 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 60 80 85 61 64 33 25 58 88 68 73 19 95 69 93 15 34 44 47 29 12 94 62 91 31 86 32 43 92 82 70 78 40 59 26 41 52 8 38 17 53 2 51 87 24 76 81 66 77 75 30 4 5 39 23 83 65 56 49 6 13 45 57 46 21 36 48 35 16 74 79 54 89 9 3 71 63 55 14 50 84 37 67 22 11 20 10 72 42 7 18 90 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.45 10 -0.65 11 0.31 12 -0.34 13 -0.99 14 -0.42 16 0.44 17 0.28 18 0.58 19 0.12 2 -0.29 20 -0.28 21 0.37 22 0.37 23 0.57 24 0.71 25 0.2 26 -0.14 27 -0.14 28 -0.15 29 0.24 3 -0.57 30 0.41 31 -0.15 32 -0.15 33 -0.15 34 0.32 35 0.66 4 -0.65 40 0.37 45 0.5 46 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 54 0.36 55 0.36 56 0.5 6 -0.57 7 -0.65 8 -0.57 9 -0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 donor 1 13 cation 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 11 12 29 cation 3 4 6 24 anion 3 7 8 35 anion 4 9 16 17 18 rings 5 11 12 14 15 29 rings 6 1 9 16 19 20 21 rings 6 26 27 28 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000A9F300000001 > <PUBCHEM_MMFF94_ENERGY> 81.1773 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.57 > <PUBCHEM_SHAPE_FINGERPRINT> 117089 54 17972042702336694491 11991303 11 13767935641309933105 12758862 65 17561081427929778082 13347071 3 18339928228806681958 1361 4 18336826501908188140 13690498 29 17895468125310306181 13782708 43 18410570721113872165 14040221 299 18271526403272038823 14068700 675 18272368663590770409 14951699 99 10303816505239025843 15019793 15 18123185976768222271 15352257 5 18409729564817129487 15419009 47 18334857204438880693 15475509 35 18201995543100069744 18603816 31 18337403668809943569 19841028 212 18408882911400409546 2838139 119 8358252622851071508 4169191 19 9583523109942962851 439807 62 18335701619945440054 5718773 13 18335979779766599660 7970288 3 18408601474186874069 > <PUBCHEM_SHAPE_MULTIPOLES> 657.9 20.75 5.03 1.76 0.61 3.59 0.5 23.36 -0.58 1.7 0.08 0.31 -1.09 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1382.192 > <PUBCHEM_SHAPE_VOLUME> 372.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 37768 -OEChem-09031415183D 83 85 0 1 0 0 0 0 0999 V2000 -0.2481 -1.5435 -0.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 1.2262 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 0.4791 2.3746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 -3.6608 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 3.0045 1.2262 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3871 -2.6479 -2.5716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 0.0746 -0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3071 -3.3663 0.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 2.2906 -1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 4.6550 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4438 -1.5561 -1.7036 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -3.7443 3.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 -1.3551 -0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 -0.6804 0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 2.2729 0.1922 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1638 -3.6565 -2.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5372 5.4195 1.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2986 2.8934 -0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 -1.0504 0.6256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2427 1.4238 0.6315 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9786 -0.7591 -0.4492 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5548 0.1783 1.4760 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3141 1.7359 -0.4302 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6412 0.4919 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -2.9586 -0.2015 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0964 1.6431 0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9272 -3.3750 -1.4736 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4343 -3.1227 -1.3342 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4606 1.4101 0.1602 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9594 -3.7821 -0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7099 2.3830 -0.9905 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1001 -3.3866 1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4360 3.8217 -0.5476 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0719 3.9387 0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4357 -1.0908 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4938 -4.1564 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8458 5.3284 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 -0.8806 0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9422 0.5901 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 1.5124 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -1.8138 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2011 2.2954 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -1.5892 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -0.0930 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 2.5018 -1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 0.2667 -1.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 0.7186 -1.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8563 -3.2821 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 1.0334 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -0.2830 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -4.4451 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -2.0454 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 1.5445 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 3.1249 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 2.5414 -0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9521 -4.8736 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 2.1137 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -2.3168 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.2160 2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2341 4.1580 0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 3.7447 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 -3.9635 2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -5.2328 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 6.0939 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6075 5.5441 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -3.4350 -2.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 -3.1950 -3.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6351 -1.4860 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 -2.8739 -2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -0.5141 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -2.4018 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6353 2.5131 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 4.3864 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8726 0.6593 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 0.9504 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 4.7238 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4383 6.3289 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -4.2477 4.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5985 -1.3396 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 1.4714 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9062 1.1938 -1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 3.4922 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 3.2180 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 59 1 0 0 0 0 4 25 1 0 0 0 0 4 32 1 0 0 0 0 5 26 1 0 0 0 0 5 34 1 0 0 0 0 6 27 1 0 0 0 0 6 69 1 0 0 0 0 7 29 1 0 0 0 0 7 70 1 0 0 0 0 8 30 1 0 0 0 0 8 71 1 0 0 0 0 9 31 1 0 0 0 0 9 72 1 0 0 0 0 10 33 1 0 0 0 0 10 73 1 0 0 0 0 11 35 2 0 0 0 0 12 36 1 0 0 0 0 12 78 1 0 0 0 0 13 38 1 0 0 0 0 13 79 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 14 50 1 0 0 0 0 15 23 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 28 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 37 1 0 0 0 0 17 76 1 0 0 0 0 17 77 1 0 0 0 0 18 40 1 0 0 0 0 18 82 1 0 0 0 0 18 83 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 36 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 37 1 0 0 0 0 34 61 1 0 0 0 0 35 38 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37768 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 17 27 25 16 24 20 14 28 10 11 18 8 23 26 4 21 6 22 2 7 3 13 12 9 5 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 55 1 -0.56 10 -0.68 11 -0.57 12 -0.68 13 -0.68 14 -0.73 15 -0.99 16 -0.99 17 -0.99 18 -0.99 19 0.28 2 -0.56 20 0.28 21 0.3 22 0.28 23 0.27 25 0.56 26 0.56 27 0.28 28 0.27 29 0.28 3 -0.68 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.57 36 0.28 37 0.27 38 0.34 4 -0.56 40 0.27 5 -0.56 50 0.37 54 0.36 55 0.36 59 0.4 6 -0.68 66 0.36 67 0.36 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 73 0.4 76 0.36 77 0.36 78 0.4 79 0.4 8 -0.68 82 0.36 83 0.36 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 33 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 17 cation 1 17 donor 1 18 cation 1 18 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 19 20 21 22 23 24 rings 6 4 25 27 28 30 32 rings 6 5 26 29 31 33 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 40 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 16 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000938800000001 > <PUBCHEM_MMFF94_ENERGY> 86.011 > <PUBCHEM_FEATURE_SELFOVERLAP> 167.635 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17344902130139571610 11991303 11 18335140851888159190 12156800 1 17982695711178108235 12160290 23 18125753203226730050 12422481 6 17911558464001546890 12788726 201 18264193863452924978 13150687 139 18196372507507429470 13757389 114 18267603316520715652 14790565 3 18122906417641577388 15200665 1 18340765958119578714 15276724 80 18268713981724573102 15463212 79 18189049811463266265 15484559 13 17835240039341220982 15664445 248 16612237733417051374 15775530 1 17773294928811890072 16993438 75 18412546500611956079 18365409 1 18411133598485191501 20587220 46 14538547288745054837 23576562 1 18336281093872738044 3493558 16 18263367044037176028 376196 1 18051978017470800830 38695281 34 18121218675624439004 4058900 60 17903362511185840148 5171179 24 17771893098446038576 563151 97 17904763280215098220 79837 15 18265628592993391760 > <PUBCHEM_SHAPE_MULTIPOLES> 721.98 10.99 8.01 2.02 21.52 3.56 0.58 2.96 -2.83 -11.68 1.14 -1.51 -2.12 1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1478.064 > <PUBCHEM_SHAPE_VOLUME> 408.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 37393 -OEChem-09031415183D 63 65 0 1 0 0 0 0 0999 V2000 2.4511 -4.8799 0.4851 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 -2.0128 0.1235 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 5.1090 -0.6892 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 4.4659 0.4697 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 4.1885 -1.6870 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -2.4713 -0.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0292 -0.3897 0.7007 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3707 -1.4299 1.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8581 -1.2062 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 -1.2191 0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3397 -0.8468 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 0.8362 1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 -1.0414 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 -1.7917 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 2.0452 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 0.2112 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2599 0.3206 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0163 -2.1912 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 -0.8696 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -2.1238 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5383 -2.2985 -1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 3.3353 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 1.3538 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 1.6238 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 2.7519 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -0.8817 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6008 2.6167 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 -3.3041 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3911 -3.2118 -2.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6009 4.5478 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -2.0628 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 -3.2746 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5952 4.1009 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 -1.4511 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -2.4350 1.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5896 -0.2781 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -2.0187 2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 -0.4893 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8973 -1.3350 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9632 -0.0116 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 0.7680 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 1.0181 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5630 -2.6607 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 -1.2657 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 2.1295 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1809 1.9401 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -3.1430 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0435 -2.8442 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1786 -1.4505 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 3.2692 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 3.4716 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 1.3257 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 1.7815 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 -2.4423 -1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0326 0.0461 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 3.4794 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9174 -2.6857 -3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7829 -4.0889 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3735 -3.5616 -2.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7039 4.6605 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 5.4585 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 4.4602 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -4.1930 0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 31 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 21 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 30 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 26 31 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 32 2 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 32 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37393 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 105 17 116 104 100 69 106 79 88 92 11 123 78 14 87 41 74 121 113 110 66 99 28 132 57 124 56 85 52 129 97 76 55 102 108 77 20 61 63 42 96 18 53 33 9 60 16 131 120 71 107 89 98 47 43 22 101 83 84 50 70 118 44 59 122 125 21 30 3 65 109 26 51 34 72 94 15 80 36 67 73 23 103 68 12 39 112 27 54 95 62 49 135 115 75 5 133 117 81 8 58 45 35 64 114 111 130 40 37 86 7 25 119 93 31 91 38 90 2 32 6 128 127 19 24 29 126 46 48 13 134 82 10 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 0.42 11 0.27 12 0.27 13 -0.14 18 -0.15 2 -0.18 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.18 3 -0.34 31 0.18 32 -0.15 33 1.16 4 -0.34 47 0.15 5 -0.34 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.68 63 0.15 7 -0.81 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 29 hydrophobe 1 30 hydrophobe 1 6 acceptor 1 6 donor 1 7 cation 6 13 16 17 18 19 20 rings 6 16 17 23 24 25 27 rings 6 19 20 26 28 31 32 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000921100000001 > <PUBCHEM_MMFF94_ENERGY> 75.4576 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.644 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18336825291498134786 10622 236 18271230652536159639 1100329 8 18263936431513382592 11331351 85 17986405386137105810 11513181 2 18271820020542463245 12107183 9 18195819462033669633 12166972 35 18272368685007708235 12403260 363 18413671327198799035 12788726 201 17682125374641761098 13140716 1 18046913951072391290 13540713 4 17678183908845222619 138480 1 18335991904427718648 13911987 19 17758965105663477813 14068700 675 18272368646706079626 14466204 15 18264496070172956899 14790565 3 18119267275025638324 15439362 3 18120371223285630564 15664445 248 18268453282000890046 15705408 1 18336276699113580412 15927050 60 17833846232892734814 16087824 20 17831025623988954769 19319366 153 17981320411246919237 21033648 29 17915725514249237850 2132832 1 18341885303937820003 23559900 14 18334859458490122723 24771293 8 18342454838434899898 3380486 145 18047209452763256040 3388396 114 18196934594600042741 4015057 19 18333735732147825235 6004065 56 18335978753006490594 6086070 43 17970043605207134071 6371009 1 18266452298906803329 79837 15 17400369335323638304 9981440 41 17832148594611128856 > <PUBCHEM_SHAPE_MULTIPOLES> 650.19 14.61 7.22 1.34 9.08 7.63 0.37 -9.42 1.94 -1.02 1.83 2.52 -0.53 -5.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1356.529 > <PUBCHEM_SHAPE_VOLUME> 374.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 37175 -OEChem-09031415183D 33 34 0 1 0 0 0 0 0999 V2000 -1.4105 -0.3032 -2.7265 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 -0.8460 0.5899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 1.0669 0.4005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -1.1647 0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5501 -1.3973 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 -0.1873 -0.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1322 -1.3023 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 -0.3508 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 -0.4124 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 -0.4424 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -0.4821 1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -1.6987 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0554 2.1482 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3966 -0.5656 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -0.5955 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 -0.6571 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -0.6396 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 3.4237 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1267 4.4063 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6241 -0.1672 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -1.3111 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -2.2889 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.3839 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 0.0392 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8192 -2.2909 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 2.1387 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 2.1130 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -0.6138 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -0.6625 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6022 -0.2451 0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3115 3.5536 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 5.3113 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 4.3277 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 16 1 0 0 0 0 3 6 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 12 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 37175 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 14 48 64 57 39 35 54 55 18 29 26 51 30 20 58 15 17 9 19 8 52 59 42 3 31 16 50 49 22 37 7 34 56 62 2 40 23 65 4 38 21 61 36 12 47 45 10 44 27 41 11 63 32 25 46 60 6 33 28 43 5 24 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.15 11 -0.3 12 0.04 13 0.42 14 -0.15 15 -0.15 16 0.18 17 0.08 18 -0.29 19 -0.3 2 -0.18 23 0.15 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 4 0.05 5 -0.57 6 0.42 7 0.26 8 -0.14 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 19 hydrophobe 1 3 acceptor 3 4 5 12 cation 5 4 5 11 12 17 rings 6 8 9 10 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000913700000001 > <PUBCHEM_MMFF94_ENERGY> 37.7601 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10756046 70 17988360489805097605 12119455 92 11239994542685109011 121448 382 10809642436009575161 12236239 1 17632577158540848875 12553582 1 18340193125182801198 12707595 3 18261386767180064874 12788726 201 18045495309745692232 13911987 19 18333450967526657806 17357779 13 18340471288713164524 17980427 23 17846511292357946825 1813 80 18200888304693791996 18785283 64 18044939223134321721 200 152 18040715831747839026 21033648 29 17560505210837944707 21041028 32 18411139130160857949 21061003 4 18334295374801874091 21304303 282 17034679021993741316 23175994 123 18335424556169141433 23419403 2 18041544944892668949 23557571 272 18264776463124058822 23558518 356 17256507639890183951 23559900 14 18337106882391126499 23566358 27 18122625226196005615 23598291 2 17987790938339132167 266924 1 17484791963896702991 314173 85 18412267199009802426 3286 77 18260551168982602527 59554788 281 15338852983900538407 621550 34 18130499752754985402 621550 5 17822015306777081813 6992083 37 17775280577728042903 7364860 26 18266179624243969193 81228 2 18120373155683472528 9981440 41 13627803000034164142 > <PUBCHEM_SHAPE_MULTIPOLES> 378.92 8.7 3.15 1.56 1.34 6.45 0.95 -6.18 -1.66 -3.1 0.08 1.01 -0.37 0.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 777.656 > <PUBCHEM_SHAPE_VOLUME> 220.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 36294 -OEChem-09031415183D 69 71 0 1 0 0 0 0 0999 V2000 -1.2780 0.8560 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 0.2231 -0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 3.4021 -1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5805 0.5749 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4581 -0.6662 -1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 -0.0750 2.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1878 -3.0625 -0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -3.4409 1.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 0.4205 -2.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 4.3683 1.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 3.6946 -0.0203 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 -1.8346 -2.1171 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 -2.7574 2.3582 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6353 -0.0434 0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9413 2.1904 0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4012 1.6212 -0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0113 2.1218 -1.1918 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3252 2.9211 1.2404 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0418 2.3457 0.3527 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0834 2.3833 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 0.7908 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0923 -0.5365 -1.4931 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6930 -0.3100 2.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4766 -1.9276 -1.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5221 -1.6955 1.3730 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5029 -1.8579 0.1998 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4114 -0.6632 -0.7631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5942 -2.7610 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 -2.7955 0.0445 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6207 -1.3769 0.1508 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4884 -0.7139 -1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -1.3959 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8522 2.7177 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 1.8062 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4597 1.4385 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 2.7391 2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 1.7920 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 2.9612 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 1.3606 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8535 1.7363 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 -0.0502 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 -0.2597 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 -2.4419 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -1.8182 1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 -1.9424 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 -0.6444 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -3.7849 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 -2.3515 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 4.7026 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 4.8382 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 3.6426 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9288 4.1405 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6392 -3.3780 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1064 -0.8313 0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 3.3032 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 -0.6751 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 -1.6171 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 -1.9055 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 -1.9338 1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -2.7668 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -1.3174 -2.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5944 -3.6656 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -2.6720 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 0.7995 3.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -2.9773 -0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7573 -4.3343 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 -0.0800 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4812 0.4643 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0385 0.3697 -3.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 55 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 22 1 0 0 0 0 5 30 1 0 0 0 0 6 23 1 0 0 0 0 6 64 1 0 0 0 0 7 26 1 0 0 0 0 7 65 1 0 0 0 0 8 29 1 0 0 0 0 8 66 1 0 0 0 0 9 31 1 0 0 0 0 9 69 1 0 0 0 0 10 18 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 19 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 24 1 0 0 0 0 12 60 1 0 0 0 0 12 61 1 0 0 0 0 13 25 1 0 0 0 0 13 62 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 67 1 0 0 0 0 14 68 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 36294 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 104 73 70 23 65 66 79 54 31 68 72 49 82 91 27 46 87 48 74 19 62 105 32 58 53 3 100 89 37 28 94 36 88 86 4 39 41 80 84 101 63 47 20 6 96 76 102 90 64 57 11 75 22 25 35 81 12 92 95 13 56 98 29 45 42 52 7 97 55 9 77 2 59 5 24 67 83 26 103 78 33 30 14 44 16 71 61 69 17 8 60 93 99 10 18 51 15 38 43 34 40 50 21 85 106 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.99 11 -0.99 12 -0.99 13 -0.99 14 -0.99 15 0.28 16 0.28 17 0.28 18 0.27 19 0.27 2 -0.56 21 0.56 22 0.56 23 0.28 24 0.27 25 0.27 26 0.28 27 0.28 29 0.28 3 -0.68 30 0.28 31 0.28 32 0.27 4 -0.56 49 0.36 5 -0.56 50 0.36 51 0.36 52 0.36 55 0.4 6 -0.68 60 0.36 61 0.36 62 0.36 63 0.36 64 0.4 65 0.4 66 0.4 67 0.36 68 0.36 69 0.4 7 -0.68 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 27 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 13 cation 1 13 donor 1 14 cation 1 14 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 15 16 17 18 19 20 rings 6 4 21 23 25 26 27 rings 6 5 22 24 28 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 14 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00008DC600000001 > <PUBCHEM_MMFF94_ENERGY> 64.2958 > <PUBCHEM_FEATURE_SELFOVERLAP> 137.139 > <PUBCHEM_SHAPE_FINGERPRINT> 11007060 377 17626676251708249296 12156800 1 17253941465961342147 12160290 23 17689457995605803580 12553582 1 18197801949600223951 12788726 201 18053958250902932865 13140716 1 18339379537853701488 133893 2 18266757937532551145 14081887 123 18198627631720500090 14787075 74 18409172121602534214 20600515 1 18115886112811792772 21421861 104 18124349114083245440 23419403 2 17054094331391800529 23559900 14 18263351628934884645 238 59 18056473091925491237 3027735 51 17465657888872418887 3459 83 11891599210129594264 35225 105 17397267131437036666 392239 28 18413110537909314234 463206 1 18340211915590745019 469060 322 17200193051139493958 513532 50 17613384071161141869 550186 7 16013825781384600348 > <PUBCHEM_SHAPE_MULTIPOLES> 580.82 8.19 4.85 2.26 2.59 2.72 0.17 -5.91 -0.34 1.76 0.78 -2.11 -0.4 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 1191.279 > <PUBCHEM_SHAPE_VOLUME> 328.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 31772 -OEChem-09031415183D 32 33 0 1 0 0 0 0 0999 V2000 4.4191 -0.7426 0.0505 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 0.0596 0.7735 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 -1.9459 -0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 0.3545 0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1495 -0.5566 -0.2472 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3064 0.7828 1.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 0.7774 0.4820 N 0 0 2 0 0 0 0 0 0 0 0 0 0.6672 0.1785 -0.1242 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 -0.0085 0.3045 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7394 1.3781 -0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5764 0.3143 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1057 -1.1750 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 0.0542 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 2.3361 -1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4782 0.4952 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -0.0450 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -0.9087 -1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -1.0686 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8651 -0.2796 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 1.9888 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 -0.3279 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3489 0.7736 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 -1.6694 2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 -1.8992 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 -0.2547 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 0.7360 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 1.8103 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5027 3.0985 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 2.8551 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 1.1960 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 -1.3762 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -1.6842 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > <PUBCHEM_COMPOUND_CID> 31772 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 49 43 14 24 33 68 8 37 52 45 17 5 51 20 23 66 26 12 19 60 15 6 57 1 58 27 67 64 50 4 25 3 54 61 53 21 35 13 28 18 56 2 10 65 16 29 41 69 42 39 70 38 47 55 32 44 31 34 36 48 11 22 59 9 30 62 46 40 71 63 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 1.09 10 0.27 11 0.11 12 0.11 13 0.27 15 0.47 16 0.05 17 -0.15 18 -0.15 19 0.22 2 -0.65 3 -0.65 30 0.06 31 0.15 32 0.15 4 -0.28 5 -0.52 6 -0.52 7 -0.49 8 -0.5 9 0.96 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 8 acceptor 5 4 16 17 18 19 rings 6 1 7 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00007C1C00000007 > <PUBCHEM_MMFF94_ENERGY> 25.9599 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.783 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16008749104412985001 11287383 113 14851608777694834202 11405975 8 17346594222731655435 11796584 16 17489874847233210518 12236239 1 18413672409087459129 12553582 1 18114730569336175762 12730499 353 16370732534390930464 128620 24 12685091475511810531 13167823 11 18336546118291293135 13533116 47 10951783961969294661 14251718 22 12468363453121813827 14386348 63 15769781268395495868 14528608 73 7925908175420508790 15375358 24 14908184157223968693 17834072 33 10809342247749339273 17844677 252 17530965787280916533 1813 80 18261960652468258268 18186145 218 17822282530830582417 19784866 140 17603585180099359880 20279233 1 14979679926616261125 20645477 56 15052012386182496713 20645477 70 18186803599628827950 21618674 57 17132115732085830491 221357 26 17385999559566226957 23402539 116 16415472736668003041 23557571 272 15841286865010955488 23558518 356 16738060879749934952 23559900 14 14273459206054879879 23590187 302 17458063763964875028 3004659 81 18059866073044823372 3060560 45 17748821930466101154 34797466 226 14490484049160822762 351380 180 14764347132889628619 351380 3 18409445865021199922 3545911 37 11600005478762307852 42 15 17704069590447880230 465052 167 18335426772135396111 4990 188 16298383544075619282 5104073 3 17131549561228931075 522135 26 18040432200549384880 5281201 14 17240197729280084228 5374978 207 15267344028388616698 542803 24 18412546522134057545 573450 72 17918270969951635927 7495541 125 16081090389709609792 90127 26 17603302661709775861 9971528 1 18411133645782701780 > <PUBCHEM_SHAPE_MULTIPOLES> 350.57 12.85 1.52 1.31 10.65 0.72 -0.03 -3.05 -0.42 -2.13 0.41 0.04 -0.16 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 719.168 > <PUBCHEM_SHAPE_VOLUME> 203.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 31703 -OEChem-09031415183D 68 72 0 1 0 0 0 0 0999 V2000 2.0740 1.0066 -0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 1.6508 -0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -1.3652 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 3.8110 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 1.6386 -1.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -3.3821 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -3.1472 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 -5.0617 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 2.0022 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.8543 1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 2.5221 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 4.5645 1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 0.0585 -1.1691 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6363 -2.0367 -0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6414 -1.0601 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -2.6820 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -0.4430 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 -1.7139 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 2.0178 -0.8265 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6963 3.3367 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 3.2687 1.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8397 2.8189 1.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8949 1.5046 0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8554 0.4001 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -3.1074 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -2.1281 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 -0.0182 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -1.2832 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.0525 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -4.1223 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 0.8870 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 -1.7429 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 0.4269 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -0.8424 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 1.2717 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 -1.2675 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9775 0.8442 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1362 -0.4226 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 3.5973 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.5128 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -1.6100 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -0.6387 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -3.1375 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -3.4710 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 2.2096 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 3.5626 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 4.1454 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 2.5354 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 2.6903 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 0.7187 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 -1.8973 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 0.0691 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 1.7280 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 0.9770 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 4.8678 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 5.2687 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -4.6756 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -3.6319 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 3.6195 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.9442 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -3.9798 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -2.2504 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -4.5844 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8431 1.4929 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1186 -0.7531 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 3.8323 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 4.4757 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 3.3596 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 22 1 0 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 25 2 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 12 21 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 31703 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 6 3 12 8 10 5 7 9 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.56 10 -0.57 11 -0.36 12 -0.99 13 0.42 14 0.34 16 0.14 17 -0.14 18 -0.14 19 0.56 2 -0.56 21 0.27 22 0.28 23 0.28 24 0.08 25 0.45 26 0.08 27 0.09 28 0.09 3 -0.68 30 0.34 31 0.4 32 0.4 33 0.09 34 0.09 35 0.08 36 -0.15 37 -0.15 38 -0.15 39 0.28 4 -0.68 5 -0.53 51 0.4 55 0.36 56 0.36 59 0.4 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.4 64 0.15 65 0.15 7 -0.57 8 -0.68 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 13 14 15 16 17 18 rings 6 17 18 24 26 27 28 rings 6 2 19 20 21 22 23 rings 6 27 28 31 32 33 34 rings 6 33 34 35 36 37 38 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 39 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 81 > <PUBCHEM_CONFORMER_ID> 00007BD700000001 > <PUBCHEM_MMFF94_ENERGY> 124.645 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410855473657363095 10319926 262 18262795306200423392 10439779 11 18411976949557707664 1100329 8 17763745387036531444 11456790 92 17973171621383136569 11578080 2 18270965755842483259 12128747 34 18408325458350992933 12166972 35 18200310996675737043 12422481 6 18115023142239243368 12741549 16 17843391887575510538 12788726 201 17762631594906455182 12857493 111 17476643079323386086 12925494 130 18410569553537428025 131258 43 17486514611488440878 13140716 1 18261675857592733711 13383668 362 18333729143647212610 13540713 4 18114169792852491197 13757389 114 17183923891469300604 14068700 686 18051980517068472779 14790565 3 17902242435460652652 14955137 171 18124030135520716510 15351339 4 18340764836938306273 15927050 60 18268429208145122022 16112460 7 18198353853368005873 21033648 29 17983848163158415008 21792934 111 18187087235707480297 22149856 69 18189922897770344739 22182313 1 17894899724895368527 22311459 1 18192155008768408789 22889206 1 18334007277403176170 23559900 14 18339075986961646259 244849 19 17968680283492199259 249999 5 18411699894249693006 3178227 256 18412258463811570608 3411729 13 18409166640934159586 350125 39 18188217489941184087 4073 2 18187374254474302195 4093350 32 17632025173301142663 4144715 1 18261682497533195275 4340502 62 18410295843127560125 5104073 3 18262245430717911777 5109719 28 18196665204890851457 5265222 85 17975988871365112788 5385378 56 18411699911382122056 59755656 215 18409733971680461084 6086070 43 18198633137768203671 6697151 62 18049979130964112863 6703917 75 18120108418685334348 9896288 288 17615119319637915786 > <PUBCHEM_SHAPE_MULTIPOLES> 733.06 16.36 5.82 1.19 14.46 0.61 0.05 -6.73 3.04 -9.19 1.91 -0.67 -0.39 2.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1621.742 > <PUBCHEM_SHAPE_VOLUME> 385.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 30323 -OEChem-09031415183D 67 71 0 1 0 0 0 0 0999 V2000 2.2517 0.7313 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 1.2284 -0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -1.6787 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 3.3192 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 1.5169 -1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -3.4227 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 -3.5777 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 2.0391 -1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -2.7393 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 2.7178 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 4.2360 1.9354 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -0.1993 -1.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6223 -2.3404 -0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6925 -1.3827 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -2.8957 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.6091 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 -1.8594 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 1.6822 -0.8285 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0183 3.0196 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 2.9280 1.2829 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1209 2.3859 1.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0964 1.0596 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7078 0.3005 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 -3.4765 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -2.1871 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 -0.0318 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 -1.2766 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 0.5151 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -4.4831 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 0.9419 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -1.6458 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 0.5723 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 -0.6767 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 1.4826 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 -1.0158 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7934 1.1407 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0331 -0.1058 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 3.7871 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 0.2486 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -1.9297 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -1.0269 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 -3.3350 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -3.6846 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 1.8807 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 3.3136 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 3.7903 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 2.2380 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 2.2426 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 0.3148 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 -2.1869 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4297 -0.4725 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0541 1.1474 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 0.4165 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 4.6000 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 4.9000 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -4.0053 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -5.0036 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -5.2300 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 3.0709 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 1.7673 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -4.0666 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1999 -1.9812 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 1.8406 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0353 -0.3696 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 4.0859 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 4.6380 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 3.5085 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 50 1 0 0 0 0 4 21 1 0 0 0 0 4 59 1 0 0 0 0 5 23 1 0 0 0 0 5 60 1 0 0 0 0 6 25 1 0 0 0 0 6 61 1 0 0 0 0 7 24 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 34 1 0 0 0 0 10 38 1 0 0 0 0 11 20 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 28 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 30323 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 8 3 7 4 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 44 1 -0.56 10 -0.36 11 -0.99 12 0.42 13 0.34 15 0.14 16 -0.14 17 -0.14 18 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.08 24 0.45 25 0.08 26 0.09 27 0.09 29 0.06 3 -0.68 30 0.4 31 0.4 32 0.09 33 0.09 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 0.28 4 -0.68 5 -0.53 50 0.4 54 0.36 55 0.36 59 0.4 6 -0.53 60 0.45 61 0.45 62 0.15 63 0.15 64 0.15 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 acceptor 1 11 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 12 13 14 15 16 17 rings 6 16 17 23 25 26 27 rings 6 2 18 19 20 21 22 rings 6 26 27 30 31 32 33 rings 6 32 33 34 35 36 37 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 54 > <PUBCHEM_CONFORMER_ID> 0000767300000001 > <PUBCHEM_MMFF94_ENERGY> 127.0051 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.551 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410855460714490879 10319926 262 18262796392948312664 10439779 11 18411413982429704928 1100329 8 17692252933306191984 11578080 2 18342741857676430059 12128747 34 18336268946597298861 12166972 35 18129098914157789131 12422481 6 18114178700145014532 12857493 111 17332526774534992678 12925494 130 18338230467253223473 131258 43 17485949449632279734 13140716 1 18189336771345549855 13757389 114 17400378131406124276 14068700 686 18124318469402202851 14790565 3 17974018541652766324 14955137 171 18053380998840583862 15927050 60 18340485681101666070 16112460 7 18126576621868067433 17913733 40 18343023332246588267 21033648 144 18261105232659323183 21033648 29 18055904640552208320 21792934 111 18186805747814245225 22122407 14 17274277152740182121 22149856 69 18117303431789490945 22182313 1 17822280263172558783 22889206 1 18260541187453052306 23559900 14 18334581191900967479 244849 19 17968681365781779331 2838139 119 18272644679737965821 3178227 256 18411695500999465288 3298306 158 18270960253693919096 3411729 13 18408885153088527250 34797466 226 17917720071982571479 350125 39 18116159882960403423 4073 2 18187655716566123971 4093350 32 17632024060915240431 4144715 1 18335148544491389715 4340502 62 18410295825894819972 5104073 3 18261682467832089841 5109719 28 18269003157235027136 5265222 85 18048327931816106060 5385378 56 18412263947946432008 59755656 215 18409735054054255292 6086070 43 18198632021066092207 9896288 288 17686896525320662162 > <PUBCHEM_SHAPE_MULTIPOLES> 718.35 16.21 5.37 1.2 11.26 0.39 0.07 -9.07 3.14 -6.44 1.5 -0.7 -0.3 2.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1591.312 > <PUBCHEM_SHAPE_VOLUME> 378 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 28693 -OEChem-09031415183D 59 63 0 1 0 0 0 0 0999 V2000 4.0241 0.7490 -0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 2.7281 0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3743 2.9890 0.4312 N 0 0 1 0 0 0 0 0 0 0 0 0 -5.8362 -1.9330 0.2022 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 1.6807 -1.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 0.5340 0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9709 1.6873 0.0416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6470 0.8714 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 2.2584 -0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2861 1.3647 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 3.3137 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 -0.8245 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8522 -0.9827 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 -0.0144 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 2.6223 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5206 -2.1734 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 4.0963 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -1.9654 -0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 -0.6265 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8534 -3.3077 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 -3.1757 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9093 -2.9012 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 1.8058 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 0.7559 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9699 -0.4640 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6958 -1.6367 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 -0.4108 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 -2.7707 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7951 -1.5450 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 -2.7250 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 0.4866 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2629 1.7380 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1323 0.1207 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9003 0.8273 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 2.2304 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0801 2.0733 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 1.4492 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 4.2776 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 3.4259 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 3.6227 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 2.6239 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 5.0502 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 3.9903 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 4.1780 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -1.9366 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 -0.2500 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3631 -4.2487 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 -4.0394 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1578 0.8679 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8454 -2.4357 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9981 -3.2430 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6644 -3.7343 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 0.7633 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7276 1.6636 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8793 -1.6841 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2315 0.5024 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 -3.6897 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6120 -1.5097 -1.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1334 -3.6081 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 23 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 15 1 0 0 0 0 5 23 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 28693 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 26 33 32 18 16 23 65 41 106 34 92 6 74 89 73 42 24 97 56 102 54 93 105 40 2 39 64 4 30 110 62 91 112 22 119 47 19 17 69 36 35 7 101 79 66 14 52 45 21 3 111 77 113 96 81 58 49 95 109 48 88 13 44 104 100 27 90 71 68 46 12 43 76 72 87 107 116 78 108 67 31 61 10 20 37 75 5 115 99 98 11 38 83 114 70 117 25 60 51 29 85 86 118 50 103 94 84 9 28 57 63 80 53 82 8 59 55 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.43 10 0.18 11 0.27 12 -0.14 14 -0.18 15 0.3 16 -0.15 17 0.27 18 -0.15 19 -0.3 2 -0.57 20 -0.15 21 -0.15 22 0.26 23 0.78 24 0.42 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 4 0.05 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.14 7 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 5 4 13 14 16 19 rings 6 12 13 16 18 20 21 rings 6 25 26 27 28 29 30 rings 6 3 6 7 8 9 11 rings 6 6 7 10 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000701500000001 > <PUBCHEM_MMFF94_ENERGY> 68.0843 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.909 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18410575093934651868 10319926 262 18272644619967191344 10622 236 18334573572876904196 10939801 23 18341050839495634092 11524674 6 17274816931023060558 117089 54 17972048186456147979 11756154 67 18409731729855258084 11991303 11 16373794528029459396 12107183 9 18411990139328641545 12422481 6 17775566455574071566 13008946 267 17044578938633518561 13008946 335 17697051240821181281 13165053 103 18272921710209717295 13533116 47 18336546148319264456 1361 87 17313678155794074058 13690498 29 18041277665431730956 13692115 46 17608093066078297612 13782708 43 18130782361270518920 13911987 19 14851605470802547512 14347332 77 18334855017773162156 14420673 8 18411421700158725474 14866123 147 18411420579509754561 14950920 106 17989488524205769664 15001296 14 18042957860658457002 15042514 8 18411136935353552501 15230672 131 18050003290941382842 15361156 5 17822868476725261100 15728490 51 18410572925407865716 15728490 83 18119254115040388195 16120349 21 18341057332573763857 16728300 4 18339922727301384863 19053607 189 9294990359947166734 208703 8 18334852852751040107 20982279 24 17822308919917655259 21033648 29 15482410697963746657 229767 44 18343581854374233294 23522609 53 17972914426348167324 3504750 166 18343582971666512559 397830 11 18201143418032178400 44880168 125 17560514020222739326 474113 269 18341885351588921991 484985 159 18335130952279010709 5104073 3 18131349709408297048 513202 73 18334580131329076761 559249 180 18408041810479545877 563151 74 15195292997261047876 56633871 153 18411417336339765622 6201320 77 17026584769957565211 6712543 237 16559037111788073671 7970288 3 18264486363578918674 8863177 126 18413385433043833664 9896288 288 18198910210446102009 > <PUBCHEM_SHAPE_MULTIPOLES> 590.7 20.9 5.04 0.95 35.24 1.3 -0.01 -20.07 3.23 -3.73 -0.36 0.49 0 -1.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 1287.155 > <PUBCHEM_SHAPE_VOLUME> 320.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 27200 -OEChem-09031415193D 36 36 0 1 0 0 0 0 0999 V2000 -5.9637 1.9100 0.1616 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4145 -0.8522 -0.6741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 0.2451 -0.4055 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 1.2945 1.6705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -2.7081 0.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4337 1.5561 -0.9813 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9676 -0.2235 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8432 0.5680 -1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 -0.1838 0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -0.2786 -0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6599 0.0222 1.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8026 0.0778 0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -1.6451 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 -0.7457 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 0.9509 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 0.1794 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -0.6946 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 1.0020 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 0.2379 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3389 -0.9639 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 0.2518 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 0.4896 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -0.7175 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.7152 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 -1.7990 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2082 -0.5102 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -1.4318 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5118 1.6074 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7518 -1.3487 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 1.6872 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 1.2681 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -1.9452 -1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -0.6847 -2.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 -0.9697 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 -3.5373 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 -0.0714 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 27200 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 39 29 28 33 35 41 2 8 21 12 38 30 6 37 20 19 42 23 25 14 3 7 16 5 10 9 22 4 34 31 18 32 17 27 11 26 15 36 24 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.29 10 0.3 11 0.42 12 -0.14 13 0.28 14 -0.15 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 0.57 2 -0.29 20 0.11 21 0.64 26 0.37 27 0.15 28 0.15 29 0.15 3 1.2 30 0.15 31 0.4 35 0.4 4 -0.68 5 -0.68 6 -0.65 7 -0.65 8 -0.57 9 -0.73 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 12 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00006A4000000001 > <PUBCHEM_MMFF94_ENERGY> 36.3002 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.697 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16415207784388165014 106641 1 12391502063276758254 107951 10 18334582364480715494 11796584 16 17704071798409639814 12236239 1 18408603656067112161 12670543 26 17775005644092077317 12730499 353 16660366956789481560 12788726 201 17988082184129363609 13533116 47 17632581505306222030 13685833 64 15554448526603992991 14115302 16 18343020033801336602 14251752 14 17846500283944991637 15099037 51 18411982472521217943 15183329 4 18409451362415438436 17834072 8 18408890637666656526 18222031 100 13758361076974849624 187816 3 17989207049223108099 200 152 11887955453969081907 20281389 69 17022899051528401901 20374829 77 16200149889410258341 20621476 66 18411704245157468289 20645477 70 17822848676641001874 20681677 155 18410008866371726250 20871999 31 18339639065700886795 21150785 3 18340486758947669717 22079108 93 15357698608272246080 22224240 67 13551192191381278729 23198884 109 18409169913720377121 23402539 116 17988922262742566745 23402655 69 18186238441888097704 23536379 177 18411418401618385481 23559900 14 17917144013831076400 26918003 58 12391512005577077767 2838139 119 17603577521940874885 29717793 49 18272939293604937428 3004659 81 18202005387634545846 347723 3 18341895177687753953 3545911 37 17458063767938088921 3759504 43 18187648028759599019 465052 167 15195569009350639204 542803 24 18408040702156359513 59682541 35 14563110138772654537 59755656 215 17703792462246995063 59755656 520 18411415125239275783 > <PUBCHEM_SHAPE_MULTIPOLES> 405.43 15.45 1.62 1.35 4.68 0.41 -0.02 -2.32 -4.81 1.11 -0.09 -0.79 0.03 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 797.24 > <PUBCHEM_SHAPE_VOLUME> 244.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 26987 -OEChem-09031415193D 50 52 0 1 0 0 0 0 0999 V2000 -1.4858 -5.2796 0.7140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 1.0869 0.0987 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8531 0.8963 0.7161 N 0 0 2 0 0 0 0 0 0 0 0 0 3.6632 0.2873 0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9651 0.3876 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4856 0.4410 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9828 0.3752 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 0.9978 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 0.4172 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 0.5939 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 0.5693 -0.5883 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2269 -0.9237 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 1.3132 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.8918 -2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7608 -1.7749 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 -1.3526 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 0.9303 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 2.3315 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8416 -3.1341 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -2.7118 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 1.6067 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4405 3.0079 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 -3.6026 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6785 2.6455 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -0.7754 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 1.2971 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 -0.4733 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 -0.3836 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 1.3804 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2093 -0.6659 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 0.9741 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 0.9155 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 2.0745 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 0.6023 -1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -0.6641 -0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0118 -0.4839 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 1.0356 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9192 1.0292 2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1365 0.2025 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 1.9116 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 0.8267 -2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -1.4404 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 -0.6802 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 0.1390 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 2.6419 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2609 -3.8170 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -3.0615 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7266 1.3272 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 3.8172 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5767 3.1728 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 24 2 0 0 0 0 21 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 26987 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 36 10 4 34 2 24 11 20 21 30 25 16 26 31 7 13 8 32 35 5 12 15 19 23 9 37 29 27 3 18 33 14 17 6 22 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 0.27 11 0.57 12 -0.14 13 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 3 -0.81 4 0.27 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 7 0.27 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 12 15 16 19 20 23 rings 6 13 17 18 21 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000696B00000001 > <PUBCHEM_MMFF94_ENERGY> 82.2286 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 18342464703041121894 11405975 8 18411979196252851768 11823591 26 18339072675742451017 12549972 3 17917704751760088170 12597179 24 18270971154284181919 12616971 3 17095520713202836388 12643181 29 18338807715648301446 12788726 201 18046079416771355707 13004483 165 17908422803025934751 13052359 8 18408885170141730883 13135754 10 17606429719375108010 13140716 1 17978231887321616435 13583140 156 17274539936266912148 14468879 13 17704349974666291996 14790565 3 18266742376628979233 14866123 147 18337389439315032275 15042514 8 18193563483216649003 15537594 2 17095245809404619868 15927050 60 18340770338744153551 200 152 12679176085827591676 20197701 30 18339079281422842093 20554085 129 18269822130690291969 21033648 29 18339631240297510048 21120745 212 17830758781901855901 22224240 67 18341620291966647409 22849339 104 18267042672516268030 23366157 5 17688037409961665689 23557571 272 18271527614968805812 23558518 356 17971760127552397984 23559900 14 18272373062560337084 23598288 3 17898597481030397990 23728640 28 18335706078185121507 3027735 51 18339639048516204102 3411729 13 18046350721814142321 3729539 64 17907033776522498894 3759504 43 18408327670311878189 4015057 19 17346302834992051008 404807 14 15045580002335956404 4058900 60 18122639249106244361 4073 2 18412824721021191344 469060 322 13335307579575682306 4921388 177 18409731802753456206 5309563 4 17259059026747428320 5385378 56 18050858715140556073 59755656 520 18410854322209871948 6669772 16 18268434542241166327 77188 2 17618508026932263707 > <PUBCHEM_SHAPE_MULTIPOLES> 484.93 10.83 4.76 1.56 17.26 7.99 0.06 -8.87 -0.61 -7.46 -1.68 1.05 -0.14 -0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 1024.396 > <PUBCHEM_SHAPE_VOLUME> 276.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 23307 -OEChem-09031415193D 49 52 0 0 0 0 0 0 0999 V2000 5.9209 0.2730 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 -2.3313 -0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 -2.4391 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 -0.1758 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 1.6192 0.1862 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4931 0.3420 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 1.8356 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 0.8087 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.1681 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -0.5016 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 -0.7207 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 1.2990 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 2.6815 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 2.5538 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 1.0565 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 -1.0845 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 3.2440 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -1.5518 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 1.1686 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 0.0080 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -1.2965 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9664 -1.2063 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7607 -0.0781 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 0.5449 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 -2.9699 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -3.1700 0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7693 -0.0770 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 -1.7443 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4156 3.6822 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8008 3.4450 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 2.0327 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9952 -1.9989 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -2.5765 -0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 3.4206 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 3.8760 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 3.6388 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7929 2.0492 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 1.4360 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4609 -0.3129 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 0.7300 -1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5673 -3.4121 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9341 -2.2577 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1238 -3.7676 0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2444 -4.1266 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 -2.6233 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 -3.3660 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5743 0.8987 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8460 -0.1798 -1.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4364 -0.8777 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M CHG 1 5 1 M END > <PUBCHEM_COMPOUND_CID> 23307 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 11 -0.15 13 0.21 14 -0.15 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 0.08 24 0.28 25 0.28 26 0.28 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 4 -0.36 5 -0.08 6 0.36 7 0.22 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 5 6 7 8 10 11 rings 6 5 6 9 12 13 14 rings 6 8 10 15 18 20 21 rings 6 9 12 16 19 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00005B0B00000001 > <PUBCHEM_MMFF94_ENERGY> 146.7863 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.685 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18408045113388368476 11135609 187 18045507666979162748 11796584 16 17675921023388117283 11963148 33 18261388984006513618 12107183 9 17617378381776620066 12166972 35 17968101880699704892 12236239 1 18187086109249584132 12403259 226 18410851066419530664 12516196 113 18202560683286157097 12760667 363 18342735183428854039 13140716 1 18342183275910366465 13533116 47 18336262354239458298 138480 1 14736767648628112296 13862211 1 18341046324493365295 14341114 176 18411142415530647399 14790565 3 17257934226284667881 14866123 147 18197783202843905025 15042514 8 18124594180953931434 15196674 1 18339643326619446960 15250474 111 18263359205479053090 15352361 1 18412263939024129449 15927050 60 17623569061943924188 16087824 20 18339362947667317281 17492 89 18266177417237557427 17857418 61 18413387631291388703 1813 80 17748545931124449796 20028762 73 18130781231283450063 21033650 10 16877930630388534845 21236236 1 18271526391061908049 21267235 1 18340774823037331905 221490 88 18338238287939555585 22393880 68 18041547123010494355 22950370 63 18411421683289806848 23522609 53 18126034648229282720 23559900 14 18410285952350724793 3004659 81 18260826037772377045 335352 9 18412262848951866589 34797466 226 16988843895862933512 350125 39 18412265046941569181 4015057 19 18270107046457785729 4073 2 18187649166577389698 4214541 1 18339924805426927249 4325135 7 18335143085835642572 46194498 28 17603304877517333796 5104073 3 18272652328995215994 59755656 215 18411418405802622311 9709674 26 18264209278359231291 > <PUBCHEM_SHAPE_MULTIPOLES> 527.19 15.36 3.31 0.81 0.04 0.35 -0.09 8.36 -2.84 -0.24 0.91 0.02 0.13 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1171.523 > <PUBCHEM_SHAPE_VOLUME> 285.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 22526 -OEChem-09031415193D 57 60 0 0 0 0 0 0 0999 V2000 -4.3580 -0.2550 -0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4155 -0.5435 0.5100 N 0 3 0 0 0 0 0 0 0 0 0 0 7.8053 0.7241 0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 0.4508 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 -0.4683 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 -0.2364 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 -1.5966 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 -0.0600 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 -0.6919 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -1.7494 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6361 0.3065 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 -0.1295 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 -1.0271 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 0.2609 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 0.4024 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -0.2127 -1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -0.5309 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -0.0934 1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 1.9305 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1318 -2.6282 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 0.2256 1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 -0.7289 1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 0.6387 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3626 0.5250 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7389 0.2665 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2985 1.5045 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4279 1.2018 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6360 1.0881 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1686 1.4264 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -2.6981 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 0.9241 -0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -2.0951 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1188 0.3834 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -0.0850 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -0.6481 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 -0.2070 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7773 2.2879 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5568 2.3705 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 2.3321 -0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6935 -3.6319 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6842 -2.5020 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8395 -2.5873 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 0.3434 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8227 0.2325 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -1.0766 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -1.4958 2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5867 0.4690 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9582 0.2662 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7696 0.2997 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5417 -0.7724 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6897 0.9015 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2723 1.9511 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4272 0.8751 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6228 2.3328 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8426 1.4655 2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2127 1.2633 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1600 1.8650 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 6 1 0 0 0 0 2 9 2 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 30 1 0 0 0 0 11 23 2 0 0 0 0 11 24 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M CHG 1 2 1 M END > <PUBCHEM_COMPOUND_CID> 22526 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 3 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 0.33 10 -0.15 11 -0.02 12 -0.1 13 -0.18 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.21 20 0.18 21 -0.15 22 0.49 23 -0.15 24 -0.15 25 0.37 26 0.37 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.33 43 0.15 47 0.15 48 0.15 5 -0.05 55 0.15 56 0.15 57 0.15 6 0.36 7 -0.33 9 0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 cation 1 3 cation 5 1 4 5 7 10 rings 6 11 23 24 27 28 29 rings 6 2 6 8 9 16 17 rings 6 6 8 14 15 18 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000057FE00000001 > <PUBCHEM_MMFF94_ENERGY> 133.1914 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.478 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967814938060827257 10162869 55 17095240358980604783 10835480 77 17775289356678378983 11135926 11 16298378076440373027 11315181 36 17704354377709318491 11386260 185 15339115780291118552 11409948 35 18267586815810739446 11409948 41 13757807962776963092 11456790 92 16805597075969829924 12089408 11 18114178662170920738 12236239 1 17749387092021796214 12539765 74 18335427889734358606 12616971 3 17167583808524359791 13383665 225 17844553070591579864 13685833 64 13623529052233834422 14251764 18 16877944958077310382 14394314 77 17749106695118878421 14849402 71 17458914863596562804 15183329 4 14189578524533475571 15352257 5 12107786302510224393 15461852 350 17704067439159824071 15510794 2 17917717906638890758 1577012 14 18040149634714752450 15840311 113 17748830735565887412 16989713 51 17630602543211414399 17093844 174 18411421730956765235 1754911 235 15697998526695545009 18335252 114 15770055047687559464 19301679 30 16226876745787455546 19841028 212 13912869892724006920 2026 5 8069486819704311656 21033648 29 17560787853692461530 21150785 3 14692850294261397869 21623969 137 15285360600341402835 21792961 116 17275113799779698862 221357 26 15769775732314449306 22224240 67 16298384673878754920 23559900 14 18273213123550391089 23576562 1 16486396819573993625 246663 6 11025798686736006636 24771293 8 18272935990954967301 3178227 256 15213019358600631272 4073 2 18272376377415896239 4093350 32 17822007580442373930 5104073 3 18042414689208593105 5937810 71 16271656581664294289 636775 72 18060140921140808353 6691757 9 18408042936252049339 9962374 69 10737582642953335523 > <PUBCHEM_SHAPE_MULTIPOLES> 581.86 27.48 1.59 1.54 7.9 0.45 -0.05 -12.88 -3.17 -2.8 0 1.44 -0.07 -0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1279.399 > <PUBCHEM_SHAPE_VOLUME> 317.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 16362 -OEChem-09031415193D 63 67 0 0 0 0 0 0 0999 V2000 -3.0087 4.7200 -2.2840 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3681 -3.9019 -1.6544 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 -2.1518 -1.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5967 -0.1759 2.2855 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 -0.5254 -0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9856 -1.6485 -1.8157 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -0.0619 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 0.5665 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -1.1991 1.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 0.9698 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.7368 2.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 0.2142 3.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 0.7643 2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4164 -0.0638 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -0.2807 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 -1.5230 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 0.1997 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9489 -0.7585 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 0.8899 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 1.4251 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 -0.9137 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 -0.5389 -1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4513 1.1307 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9847 0.4240 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 2.6775 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 -0.8515 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1662 1.2423 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 -1.9434 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 3.7994 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 -1.8694 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0207 2.3640 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 -2.9613 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1476 3.6427 -1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7068 -2.9243 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 0.7089 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 1.4485 -0.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -0.1258 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.0499 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 -1.5750 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 1.7923 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 1.3620 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -1.6032 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2403 -0.0017 3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6882 -0.6565 3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0089 0.9715 3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 1.7193 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 0.9926 3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 -1.2054 2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 -0.5108 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2422 0.4852 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 -2.2762 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7575 1.4426 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6359 -1.0823 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 1.8741 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0002 0.6339 -1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 2.8114 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2776 -0.0335 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 0.2689 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 -2.0028 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 4.7950 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4943 -1.8408 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 2.2430 -3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7673 -3.7810 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 16 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 56 1 0 0 0 0 26 30 1 0 0 0 0 26 57 1 0 0 0 0 27 31 2 0 0 0 0 27 58 1 0 0 0 0 28 32 2 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16362 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 18 67 38 66 29 35 3 39 55 59 64 79 21 13 27 48 77 75 44 87 51 15 47 1 83 70 31 86 88 68 82 65 49 30 40 5 71 24 69 50 14 45 73 54 72 16 85 84 28 33 22 80 42 60 11 17 61 57 26 62 8 46 76 78 6 43 23 52 19 56 58 53 9 25 20 34 74 41 81 37 63 32 7 36 10 12 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.19 10 0.27 11 0.27 12 0.27 14 0.12 16 0.69 17 0.29 18 0.12 19 -0.15 2 -0.19 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 0.19 4 -0.81 5 -0.48 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 7 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 cation 1 6 donor 5 5 6 14 16 18 rings 6 14 18 19 22 23 24 rings 6 20 25 27 29 31 33 rings 6 21 26 28 30 32 34 rings 6 4 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00003FEA00000002 > <PUBCHEM_MMFF94_ENERGY> 93.9189 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.699 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17131846361334106449 10794284 68 18113908114208755025 10928967 22 14907891627270476556 11377469 6 15985115114885119250 11434127 23 18333169461815477502 11477941 20 18260827128894686669 11505856 67 17824250519971090501 11607047 141 17907583876914932483 117089 54 17770500043438397503 12013929 27 18130518491534093182 12107698 1 18187362164125481604 12633257 1 12607401109185074955 12728209 76 18410572916722881436 12788726 201 18041265609584774195 13103583 49 12319731471104987696 13540713 5 17387393663328046025 13636023 20 18410009906465708848 13673619 4 17988362680312511787 13690498 29 18413387648624232147 13947930 73 16701183147916789815 14118638 360 17967812721878970754 14556957 393 17458888380690421791 14910302 57 18201993335813700123 15264996 154 16472881863280202671 15274700 21 18060135470769014495 15975801 100 18409156706126879703 16708801 149 17313399915624887796 16991981 162 18119241771204087305 21033650 10 18336268955076425409 21223535 225 16951974934326300790 21599406 157 18201163157316307006 22122407 14 12251909213021531390 22393880 68 18412822456718975464 23516275 100 17898567842053530716 249057 25 17458889462842839600 25269216 80 18409168831467857003 2838139 119 17821734914659695936 3388396 114 17168133542388371773 3610482 184 17677061117950889069 437795 51 16701736168343542258 439807 62 17632304479346093026 44249763 50 18336254661763529580 46194498 28 18271518810106975400 497634 4 18060145336192556473 6058803 2 17316455342294317329 6371009 1 16732988643574785052 6608658 132 17894625946505352285 999808 66 16558758931146002731 > <PUBCHEM_SHAPE_MULTIPOLES> 664.34 20.04 3.99 2.69 27.08 2.55 1.63 -7.39 -11.63 -10.09 -3.38 0.27 0.33 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1448.23 > <PUBCHEM_SHAPE_VOLUME> 362.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 15541 -OEChem-09031415193D 47 49 0 1 0 0 0 0 0999 V2000 -0.8990 -1.0750 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 1.4127 -1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 1.5502 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 2.9160 -0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -1.0676 -1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8385 -1.1393 -2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 -2.0518 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4745 -2.6573 0.5302 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 1.4123 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -0.6128 -0.3092 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3976 0.9155 -0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4735 -1.1943 0.6181 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7681 1.5064 -0.5861 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8631 0.9000 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8634 -0.6398 0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9225 -0.5798 -0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9041 0.9581 -0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2281 -1.0681 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 1.1719 0.7566 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7132 -0.3209 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -3.2212 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2098 0.9026 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0759 1.9821 1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5703 -0.9448 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 1.2572 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2212 -0.9143 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 1.3560 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 1.2203 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 -1.0280 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 1.3187 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -2.9645 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1723 2.4300 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 1.4235 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 -0.6411 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 -0.5858 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5028 3.3146 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 -2.0286 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 -2.0828 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -3.1451 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 -4.2915 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 -2.7858 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 1.4921 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4865 -0.1305 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9382 0.9929 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0213 3.0541 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0954 1.7421 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 1.7980 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 15 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 38 1 0 0 0 0 7 18 2 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15541 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.56 10 0.28 11 0.28 12 0.27 13 0.28 14 0.27 15 0.28 16 0.62 17 0.56 18 0.45 19 0.28 2 -0.56 20 0.06 21 0.27 22 0.27 3 -0.56 31 0.36 32 0.36 36 0.4 37 0.4 38 0.4 4 -0.68 5 -0.68 6 -0.68 7 -0.57 8 -0.9 9 -0.9 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 1 2 10 11 16 17 rings 6 10 11 12 13 14 15 rings 6 3 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00003CB500000001 > <PUBCHEM_MMFF94_ENERGY> 53.4778 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.508 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18336268938323771498 11132069 177 18334858307406803125 11578080 2 17841390909377634721 11725454 13 14547307815412127979 12251169 10 18339089198634262289 12553582 1 17975688390425043258 12633257 1 18196373607082256491 12670546 56 18202002118763168961 12892183 10 18263943072186424073 13140716 1 17973164216522096010 13224815 77 18334286565676302350 13583140 156 18260559909415292449 13965767 371 17768561329254337945 14178342 30 18410849992771963842 14223421 5 18259982639392078963 14739800 52 17702929371362783992 14787075 74 18126564750171642376 14790565 3 18189629396242614108 15209289 33 18338233885687676336 15209294 21 18272370875567564576 15309172 13 18260826063657848612 15375462 189 18189623747816527602 15536298 74 18343306955049779700 16945 1 18260259754860692966 1813 80 17458636604748197973 19591789 44 18335133194594817090 200 152 18267854146668106551 20028762 73 18052255395255238622 20600515 1 14779261973560465575 20691752 17 17967819331722752334 20739085 24 18260554377344330152 21041028 32 17902230010061755498 21421861 104 18116431432515242920 21427221 339 18198637531488216353 22445834 79 18409451384217302769 2255824 54 18187372077110369700 2334 1 18262225617411555526 23557571 272 17203051892871886632 23566358 27 18263371308665030022 23598288 3 17989197140907870063 23598291 2 18200864098079263902 25147074 1 18271792498313083951 2748010 2 18045484332051519452 34934 24 18337386050490428669 458136 41 18187375320058435362 474 4 18335140942061632928 5104073 3 18413387622923130906 633830 44 18412268367578595172 7097593 13 18337957787978345897 7832392 63 18341334387923612169 > <PUBCHEM_SHAPE_MULTIPOLES> 422.28 8.32 2.86 1.36 1.2 0.95 -0.07 -1.72 -2.9 1.17 -0.66 -0.94 0.07 -1.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 885.926 > <PUBCHEM_SHAPE_VOLUME> 233.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 9918 -OEChem-09031415193D 39 41 0 0 0 0 0 0 0999 V2000 -4.6002 -1.6017 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 -0.3774 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 -0.8491 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2606 1.0582 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -0.3899 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2185 1.9356 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 -1.2909 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 -0.9430 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 0.5239 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0441 1.5090 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 -1.9664 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -1.7464 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 1.5618 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6866 -0.8744 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1594 3.2894 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 -2.2038 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 2.9102 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1519 -1.7707 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 3.7734 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 -2.5479 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6456 -2.3519 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6518 -0.9382 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 0.0340 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 0.3876 2.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 2.0957 2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -2.9644 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 -2.0033 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 -2.0959 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 0.9214 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 -0.5524 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1798 3.9876 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6631 -2.8978 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0406 3.2857 -2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 -2.1281 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 4.8240 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9035 -1.5853 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4680 -2.2491 0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 -2.5616 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3314 -3.5612 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 9 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 14 18 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9918 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 12 8 9 5 3 4 10 2 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.9 10 -0.18 11 0.27 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.06 20 0.27 21 0.15 24 0.15 25 0.15 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.36 4 0.03 5 0.03 6 0.03 7 -0.29 8 0.14 9 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 3 5 12 14 16 18 rings 6 4 6 13 15 17 19 rings 7 2 3 4 5 6 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000026BE00000001 > <PUBCHEM_MMFF94_ENERGY> 68.7374 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.386 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 14614936524694211418 121448 382 17692235353435226988 12714826 92 18341051792208513190 12788726 201 18187934945412407362 13681431 1 18117292555903707109 14790565 3 17690277535533098881 15420108 30 17551217897662849184 15885798 251 18409172112501305955 1601671 61 18122624130573176008 16945 1 17981314591687493488 17357779 13 18269257033089088109 1813 80 18337118946469028659 18186145 218 17406824091259595140 19765921 60 17118313304861094812 20600515 1 17895184558293774303 20645476 183 17760080723043638420 20739085 24 18196930195856608168 21330990 113 18054525611929847809 21452121 99 17974550412869139040 22182313 1 17916285187986240618 23419403 2 17916851470022017489 23557571 272 18409727327466163862 23559900 14 17553471493786389518 2748010 2 17984667170086531784 3380486 145 17844216666691681348 3759504 43 17762619490907555156 5283268 108 18410011074306422953 57527585 103 16478000643884018222 576247 118 18410288142235211597 59554788 281 17258463692735385832 6442390 28 17618514177230804425 7364860 26 17978235181629688453 81228 2 18263372399369990587 9709674 26 17556562267883645398 9841814 1 17896594184273083931 9981440 41 17411297003366838826 > <PUBCHEM_SHAPE_MULTIPOLES> 406.61 6.92 4.21 1.49 4.72 3.38 -0.18 -9.63 -1.43 3.34 0.47 -0.41 0.42 2.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 879.82 > <PUBCHEM_SHAPE_VOLUME> 220.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 9801 -OEChem-09031415193D 52 54 0 1 0 0 0 0 0999 V2000 -1.3358 1.5159 -1.1127 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 0.4651 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 1.4245 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3101 1.2420 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 1.3461 -1.6909 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1682 -1.0061 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6641 0.7077 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7361 1.5555 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8227 2.3304 -2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 0.6129 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 -1.5854 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 0.4250 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -1.7053 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 1.2019 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2523 -0.6060 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 0.9838 1.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -2.9302 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9765 0.6469 2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -3.0502 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 1.4236 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -3.6625 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 1.1460 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1206 -1.4769 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 0.1127 2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3317 -1.1176 2.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 0.7037 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 1.2408 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 2.4668 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4195 0.2439 -2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 1.9564 -2.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7793 0.3228 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2271 2.4634 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 1.4359 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 2.5917 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 2.0186 -3.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5124 3.3450 -2.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 2.3893 -3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -1.0379 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 0.0346 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -1.2621 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 1.4156 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8664 -0.8958 -0.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 1.9410 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -3.4078 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 0.4301 3.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -3.6195 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 1.8084 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -4.7094 -1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 1.3174 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 -2.4354 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 0.3925 3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 -1.7960 3.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 19 2 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 15 42 1 0 0 0 0 16 24 2 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 22 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9801 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 111 20 87 77 80 52 68 54 106 92 126 129 37 90 43 75 12 107 128 82 123 89 38 47 78 121 22 36 96 132 73 10 71 81 34 131 116 4 67 98 72 95 48 3 53 130 41 84 26 109 110 39 60 74 114 88 35 113 85 120 50 44 17 21 63 115 62 101 13 9 64 11 93 79 28 97 69 57 66 30 27 32 16 46 103 49 19 100 133 2 117 118 94 29 6 83 119 70 18 24 104 51 40 33 25 112 42 108 56 102 45 99 76 125 59 23 65 7 55 127 14 91 105 58 61 31 1 5 86 124 122 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.9 10 -0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 32 0.36 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 6 -0.14 7 -0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 10 15 16 23 24 25 rings 6 6 11 13 17 19 21 rings 6 7 12 14 18 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000264900000008 > <PUBCHEM_MMFF94_ENERGY> 67.9072 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17968654909284649181 11578080 2 18270688545947762273 11582403 64 17176251163853894581 12160290 23 17769077279549093238 12363563 72 17024048106136433801 12422481 6 18408317779429677858 12553582 1 16951151507448827769 13034934 17 18408886230650383230 13583140 156 16951385737611397988 13726171 33 17026321771244028149 13994607 96 16915092078222222064 14020679 6 17257652214373390928 14114207 22 14060052653663087577 1813 80 12613031631137730048 19734167 9 18055941984522538379 20600515 1 17312825952947707013 20603629 256 18059295336020353711 21202864 24 18268992175309170838 21315764 371 17702680980894024451 21756936 100 17060060388816143192 22182313 1 18335986372225076902 23419403 2 18194695769460220902 23559900 14 17605281661890091190 25222932 49 16376108223022924883 392239 28 17416132908908991691 469060 322 18268135638819405279 484985 159 16227980727790716538 5080951 261 12037375751737858548 563151 74 18059019376361906313 56638632 33 16305965548675729506 57527293 21 17968105230278453184 57527585 103 17053827372961647106 59554788 248 18334574685041436116 59755656 520 17560527304191893022 633830 44 17203330043960849600 9862522 239 18338788026494596022 9981440 41 18123159382324911277 > <PUBCHEM_SHAPE_MULTIPOLES> 509.51 9.25 3.2 2.98 2.3 3.78 -0.69 -4.4 -5.59 0.99 2.04 -2.15 -1.08 3.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1083.905 > <PUBCHEM_SHAPE_VOLUME> 281.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 6857 -OEChem-09031415193D 44 45 0 0 0 0 0 0 0999 V2000 1.4437 1.1336 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -0.5094 0.4797 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -0.3377 0.2182 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6416 -2.3048 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 -3.1918 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 -0.8766 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 1.3167 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 -4.6442 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 1.7380 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -0.0188 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 0.7845 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 0.6791 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 0.1043 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 2.2476 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 3.0739 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2913 -5.5089 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9647 3.5729 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 3.9852 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1513 0.2256 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 -1.4695 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 -2.6755 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -2.3828 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -3.1449 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -2.8047 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -5.0489 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -4.6928 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 -0.3757 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 1.1128 -1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.5155 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 -0.2838 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -0.6947 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 1.9480 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 3.4230 -0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -5.5062 -1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 -5.1492 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 -6.5433 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7746 4.2838 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 5.0169 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 0.5943 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9172 -0.5250 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 1.0550 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4707 -2.1549 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5131 -1.1549 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 -2.0777 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 11 2 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6857 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 139 14 41 110 109 10 11 67 119 84 100 126 114 130 40 107 12 18 117 47 17 70 124 35 111 95 23 104 55 65 16 32 97 6 85 115 99 13 131 57 60 78 59 51 106 118 64 86 125 88 44 89 87 4 33 128 102 29 5 108 49 129 103 52 62 45 132 134 3 31 61 127 105 73 24 123 133 92 21 2 25 28 71 91 26 20 138 63 27 34 80 48 22 98 7 140 120 43 36 46 58 50 79 54 30 19 122 56 39 93 66 90 74 136 69 75 37 8 15 53 81 137 68 82 9 38 76 77 94 112 42 121 135 101 113 72 83 116 96 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.36 10 -0.15 11 0.39 12 0.27 13 0.28 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 0.27 2 -0.62 20 0.27 27 0.15 3 -0.81 32 0.15 33 0.15 37 0.15 38 0.15 4 0.14 6 0.17 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 16 hydrophobe 1 3 cation 6 2 6 7 9 10 11 rings 6 7 9 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00001AC900000001 > <PUBCHEM_MMFF94_ENERGY> 49.062 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.324 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18338496583958965432 10411042 1 18049162468924654114 11056379 131 18337966670450794574 12107183 9 17908441478267068091 12173636 292 18191303771688167332 12293681 25 17693342918469093933 12553582 1 17831315156434517522 12788726 201 18261382377692165147 13004483 165 18196083580440732194 13540713 4 17105389671755292929 138480 1 16680909939832551938 14508225 48 18123459738214946415 14844126 61 18334857238218442402 15042514 8 18335711571738222707 16087824 20 18408885145152486483 17539 30 18339072808553842047 19141452 34 18270693076700520243 20028762 73 18343310280193321131 20645477 70 16750422791902837539 20775438 99 17550062242781704477 21065198 57 18409449159952043584 21133410 171 17472078208146556730 21478907 32 18194119844336855835 22849339 104 18267888128380917510 23366157 5 17034167684445589961 23402539 116 18412258437545790717 23559900 14 18268710516382310240 23598288 3 18115608043770417110 23728640 28 18335985280991939088 257057 1 18050006893896321369 3071541 12 17112129638739920713 3298306 158 17908146477889111790 458136 41 17835524812885047913 532947 4 17619913851048072526 559249 180 18043810875902943466 7364860 26 17328860998609377321 77188 2 17905888437345013535 9709674 26 18341335505284853446 9981440 41 18120090576678562705 > <PUBCHEM_SHAPE_MULTIPOLES> 395.76 8.4 6.87 0.83 20.54 8.19 0.04 0.31 0.54 -11.01 2.41 -0.23 0.44 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 817.494 > <PUBCHEM_SHAPE_VOLUME> 229.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 6769 -OEChem-09031415193D 90 95 0 1 0 0 0 0 0999 V2000 -0.6749 2.7757 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8434 0.2006 -0.8905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 3.1860 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 3.7160 0.4341 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 -0.7048 -2.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4457 0.7596 0.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5869 -0.5535 -2.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4771 -1.0537 2.2081 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7795 -0.9492 0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5692 -0.0127 1.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8519 1.3626 0.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -2.1862 0.2245 N 0 0 1 0 0 0 0 0 0 0 0 0 5.6123 0.1347 1.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 0.5726 -0.7796 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7844 -0.6488 -1.4956 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5635 0.2668 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 1.8308 -1.0684 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3303 -1.0387 0.9929 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6206 -1.9053 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 -0.8499 -1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 1.6531 -0.7267 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5223 0.4041 -1.3926 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8175 -0.9449 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -3.4164 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6263 -1.9851 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0594 -3.3154 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 3.0200 -0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -1.5104 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 -0.1786 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 2.8992 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2097 -2.0792 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 -0.3635 -1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0797 0.6104 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3678 -1.3002 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3015 0.0237 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 4.2904 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -0.5194 -1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 -0.7175 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -0.4650 -1.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4643 -0.6088 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3997 -0.8612 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3146 2.1078 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5572 -0.8067 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0620 -1.7839 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -1.0968 2.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3583 0.2542 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2879 1.1254 2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6010 0.6623 2.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 0.7304 -1.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -0.4650 -2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5776 0.1835 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 1.1045 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 2.0687 -2.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 -1.2656 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 -2.7630 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5949 -1.7804 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1921 -1.1454 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 -1.6883 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 1.5949 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 0.5932 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1044 -4.2679 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5228 -3.6572 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 -4.1157 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 -3.4586 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2937 1.0326 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 2.4344 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 2.5239 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 3.9667 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 -3.1102 -0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9642 1.6321 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3271 -1.7407 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 5.2301 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 4.1617 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1288 4.3124 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 -0.7700 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 -0.3067 -2.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7167 2.7061 0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9343 2.1591 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3193 2.5430 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3155 -2.4860 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9643 -1.5760 -3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3116 -2.2252 -3.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 -1.2519 3.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7091 -0.1444 2.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6287 -1.9476 2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4796 1.8174 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6926 1.6323 2.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1776 1.5092 3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4260 -0.0447 3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2001 0.1373 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 30 1 0 0 0 0 2 22 1 0 0 0 0 2 32 1 0 0 0 0 3 27 1 0 0 0 0 3 36 1 0 0 0 0 4 27 2 0 0 0 0 5 32 2 0 0 0 0 6 35 1 0 0 0 0 6 42 1 0 0 0 0 7 40 1 0 0 0 0 7 44 1 0 0 0 0 8 41 1 0 0 0 0 8 45 1 0 0 0 0 9 43 1 0 0 0 0 9 46 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 46 2 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 13 65 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 17 53 1 0 0 0 0 18 23 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 33 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 34 2 0 0 0 0 31 69 1 0 0 0 0 32 37 1 0 0 0 0 33 35 2 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 41 1 0 0 0 0 38 75 1 0 0 0 0 39 40 2 0 0 0 0 39 76 1 0 0 0 0 40 43 1 0 0 0 0 41 43 2 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 42 79 1 0 0 0 0 44 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 45 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 47 48 1 0 0 0 0 47 86 1 0 0 0 0 47 87 1 0 0 0 0 48 88 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6769 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 8 11 9 6 5 4 10 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 48 1 -0.56 10 -0.43 11 -0.57 12 -0.81 13 0.03 17 0.06 18 0.45 19 0.27 2 -0.43 21 0.28 22 0.28 23 -0.33 24 0.27 25 -0.18 26 0.18 27 0.66 29 -0.15 3 -0.43 30 0.28 31 -0.15 32 0.63 33 -0.15 34 -0.15 35 0.08 36 0.28 37 0.09 38 -0.15 39 -0.15 4 -0.57 40 0.08 41 0.08 42 0.28 43 0.08 44 0.28 45 0.28 46 0.87 47 0.28 5 -0.57 6 -0.36 65 0.27 69 0.15 7 -0.36 70 0.15 71 0.15 75 0.15 76 0.15 8 -0.36 9 -0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 12 cation 1 13 cation 1 13 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 13 23 25 28 29 rings 6 12 14 15 16 18 19 rings 6 12 18 23 24 25 26 rings 6 14 15 17 20 21 22 rings 6 28 29 31 33 34 35 rings 6 37 38 39 40 41 43 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 48 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00001A7100000001 > <PUBCHEM_MMFF94_ENERGY> 160.6084 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.434 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 16950285096417440769 10190108 129 18411695474902340894 11456790 92 18335996307423539785 12089408 11 17632852032179361854 12144603 126 17918276433234562939 12664476 115 16805326596356726275 13811026 1 18259977172088440196 15289351 153 10591773073822447318 15776043 110 18335424526679364355 15840311 113 17703782670259766712 16992787 43 18411411852895818788 17852330 31 18337115674321141123 19315958 150 17561089064118205239 19611394 137 18187086166044586618 20105231 36 18342734101635848366 20501277 279 18339634630123004400 22149856 69 18342173328960962936 24771293 8 18060134336850006783 25269216 80 15357696371237908925 2747138 104 18260829289980108682 3178227 256 18335700568501378590 3552219 110 17988923354392306344 4149490 64 16443359713869264421 4461854 278 18343865524206229302 5028188 123 16845001434025845494 6523845 18 10663815260979143699 6691757 9 16630521869717792375 9962374 69 18337938099595411335 > <PUBCHEM_SHAPE_MULTIPOLES> 913.29 36.18 3.48 2.24 25.2 2.75 -0.14 -2.36 -22.02 -6.37 0.36 7.21 -0.41 -1.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1976.908 > <PUBCHEM_SHAPE_VOLUME> 493.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 6634 -OEChem-09031415193D 27 28 0 0 0 0 0 0 0999 V2000 4.2522 2.3349 0.4532 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -2.2090 0.2089 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 -3.1578 -0.4221 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2995 -2.4704 1.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 -2.0058 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 3.1465 0.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -0.9510 0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 0.0705 0.8539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 -0.6364 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 -0.3553 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 0.3391 1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 1.8763 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0854 0.9010 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 1.5954 1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 -0.8965 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5675 0.1377 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 1.1770 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 1.1039 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 -2.1796 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7741 -1.0967 -1.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 0.1434 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 1.1084 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 2.3474 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 0.1524 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5303 2.0172 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 3.3515 -0.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 3.8545 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 5 15 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 18 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6634 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 2 14 5 18 4 20 3 16 21 8 10 22 9 17 6 12 15 13 23 7 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.18 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 -0.15 15 0.51 16 -0.15 17 -0.15 18 0.49 19 0.42 2 1.45 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 3 -0.65 4 -0.65 5 -0.76 6 -0.9 7 -0.31 8 -0.31 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 1 8 acceptor 6 7 8 15 16 17 18 rings 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 000019EA00000001 > <PUBCHEM_MMFF94_ENERGY> 47.9292 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.286 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 70 18411128117590287596 11640471 11 18186516618235109296 12173636 292 18410857646757425037 13764800 53 18268445683375242986 13965767 371 17969779679208715380 15276787 5 15357976728869027012 15775835 57 18336548231003687700 16945 1 18341898532136489263 17980427 23 17693624079792190691 18186145 218 18057052315309640765 18522851 12 9222940538707631524 18981168 100 18195838269230773574 192875 21 18267562711103164540 19765921 60 18341326687432184281 20361792 2 10015286997658252937 20510252 161 18196376042101911690 20671657 1 18336829663289324742 21524375 3 18335145232828881119 23419403 2 16840214297220731779 23557571 272 18056205918957962390 23558518 356 18334018306240706179 23559900 14 18130788933113859202 2748010 2 18193020160857250703 305870 269 18190741925382695419 474 4 18264770948280711297 49207404 50 17974039204951359065 526903 126 18272370875678451081 7364860 26 17764025762153136383 7832392 63 17116920219460264369 81228 2 18050032139677514971 84936 182 18198619926090559905 9981440 41 18342448292424719002 > <PUBCHEM_SHAPE_MULTIPOLES> 344.49 6.11 3.29 1.25 4.34 0.36 0 -5.21 0.06 -2.11 -0.42 0.16 0.13 0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 711.865 > <PUBCHEM_SHAPE_VOLUME> 197.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 6234 -OEChem-09031415193D 13 13 0 1 0 0 0 0 0999 V2000 -1.7919 0.0017 0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3808 1.4506 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9168 1.0954 -0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -1.4060 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -0.7225 0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9581 -1.1481 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 0.7289 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -0.8084 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 -1.4043 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 -1.9939 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 1.9924 -0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 -2.4049 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -1.0862 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6234 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.32 11 0.37 12 0.36 13 0.36 2 -0.57 3 -0.39 4 -0.99 5 0.33 6 0.28 7 0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 1 3 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 0000185A00000001 > <PUBCHEM_MMFF94_ENERGY> 6.9503 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 17763749784513012078 20096714 4 18338234976361365249 21040471 1 18049721020641016969 29004967 10 18194407697039054483 5943 1 17413626915233368890 > <PUBCHEM_SHAPE_MULTIPOLES> 122.36 1.78 1.61 0.6 0.16 0.19 0.02 -0.11 -0.07 -0.43 -0.1 -0.01 0.05 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 243.766 > <PUBCHEM_SHAPE_VOLUME> 74.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5959 -OEChem-09031415193D 32 32 0 1 0 0 0 0 0999 V2000 -5.6487 1.8392 0.5707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.1225 -0.7375 -0.7207 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6465 0.9864 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -2.7009 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5739 0.8392 -1.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9774 -0.5362 -0.0210 O 0 5 0 0 0 0 0 0 0 0 0 0 5.4962 1.2406 -1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 -0.2485 0.3337 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 0.3025 -0.4580 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2974 -0.2614 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3259 -0.1677 1.0478 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1271 -0.0428 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.4926 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 -0.9644 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 0.9908 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 0.3097 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -0.8493 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.1061 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 0.1858 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0290 0.2009 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 0.6296 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4648 -1.0347 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -1.4876 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -1.5032 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -0.7328 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 -1.7751 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 1.7242 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 0.9159 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -1.5844 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1331 1.9267 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -3.4334 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 -0.2982 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 11 1 0 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 16 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 32 1 0 0 0 0 M CHG 2 6 -1 9 1 M END > <PUBCHEM_COMPOUND_CID> 5959 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 18 2 9 15 11 14 13 19 20 17 16 5 6 7 3 4 8 12 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.29 10 0.3 11 0.42 12 -0.14 13 0.28 14 -0.15 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 0.13 2 -0.29 20 0.64 25 0.37 26 0.15 27 0.15 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.4 4 -0.68 5 -0.57 6 -0.52 7 -0.52 8 -0.73 9 0.91 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 6 12 14 15 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000174700000001 > <PUBCHEM_MMFF94_ENERGY> 45.9179 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.835 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 13262679210196156219 11796584 16 16917348139017875086 12236239 1 18411982451120306048 12670543 26 17418098671994364061 12730499 353 17022907830704916066 12788726 201 17774727450254175216 12815109 37 14979956969197278180 12916748 109 15936412212635425061 13533116 47 17632016343486984118 14115302 16 18201719595666660562 14251752 14 17775287110257346245 14341114 176 17313107406570575177 14911166 2 17918274268090815419 15048467 5 17967253095961139453 15099037 51 18342740723382667502 15183329 4 18410295787540749220 16752209 62 17917147204221462176 17834072 33 18113613512840848503 18186145 218 17917414450446397961 187816 3 17704073997184468451 20374829 77 16056878026626267100 20645476 183 18410289246147873311 20645477 70 18114177476575694954 20681677 155 18341328976570845970 20871999 31 18269832167569828863 22079108 93 16081089307140422392 221357 26 17968088720566878277 22224240 67 14851607696043850185 22854114 59 15213297513235351633 23402539 116 17847059969538807553 23402655 69 18333452062526682640 23536379 177 18411419492424001720 23559900 14 17774998042611783136 26918003 58 11600004366613509789 29717793 49 18201446844369940964 3004659 81 18343022143343013590 347723 3 18201720634763955208 3545911 37 17676489449245265001 3759504 43 18408041840238816643 439807 62 10951178149303153189 542803 24 18411699876837760825 58051976 100 18336542836841314031 59682541 35 15285937887402553617 59755656 215 16773801350918665197 59755656 520 18342453751560494655 633830 44 17417513783849180737 69474 34 13118004422083536943 8272917 22 18188492358873221011 > <PUBCHEM_SHAPE_MULTIPOLES> 376.02 13.82 1.6 1.21 2.41 0.48 0.1 -3.24 -2.94 0.96 -0.13 0 -0.14 -1.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 754.646 > <PUBCHEM_SHAPE_VOLUME> 221.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5770 -OEChem-09031415193D 84 89 0 1 0 0 0 0 0999 V2000 -1.5548 2.9755 -0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 0.4039 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 3.2462 -0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 3.6875 0.9574 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 -0.2662 -2.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 0.5421 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5980 -0.1021 -1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2176 -1.1014 2.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6153 -0.7853 1.3552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 -2.1828 0.0356 N 0 0 1 0 0 0 0 0 0 0 0 0 4.7974 -0.0243 0.9147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4736 0.6751 -0.6418 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7838 -0.4496 -1.4382 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7371 0.2063 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 1.9741 -0.7355 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4838 -1.1362 0.8797 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6021 -1.7463 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.6591 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8173 1.7912 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4803 0.6331 -1.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9567 -1.0529 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 -3.4462 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -2.0592 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0793 -3.3311 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3046 3.0677 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0538 -1.6127 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -0.3340 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 3.0530 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2558 -2.1673 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 -0.0456 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2604 0.4152 0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4394 -1.4275 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4393 -0.1562 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3292 4.2648 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 -0.2420 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -0.5851 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2174 -0.0809 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4276 -0.2628 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2266 -0.7669 1.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5441 1.8371 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 -0.6057 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1430 -1.2571 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9429 -1.2468 3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1910 0.3608 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 0.8563 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -0.1515 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 0.9746 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 0.0927 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 2.3244 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3975 -1.4731 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.5895 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0639 -2.5367 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -1.0634 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -1.4221 -1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 1.6185 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5847 0.9381 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -3.7996 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 -4.2282 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -4.1904 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -3.3588 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5276 0.8384 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5944 2.6708 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 2.5695 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9577 4.1143 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2714 -3.1574 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1968 1.3967 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3660 -1.8569 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8443 5.2374 0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4334 4.0194 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3249 4.3069 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0571 -0.7167 1.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2232 0.1906 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 2.5189 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 1.7857 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5591 2.2480 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4523 -1.6394 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3604 -2.0362 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0770 -0.9697 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 -2.0722 2.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -0.3047 3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1253 -1.5091 4.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1259 0.0571 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4139 1.1321 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5199 0.7614 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 34 1 0 0 0 0 4 25 2 0 0 0 0 5 30 2 0 0 0 0 6 33 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 42 1 0 0 0 0 8 39 1 0 0 0 0 8 43 1 0 0 0 0 9 41 1 0 0 0 0 9 44 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 27 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 31 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 41 1 0 0 0 0 39 41 2 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5770 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 25 14 17 29 27 13 32 21 16 5 19 20 7 34 31 10 8 24 23 3 28 22 4 26 15 18 11 30 6 12 9 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.81 11 0.03 15 0.06 16 0.45 17 0.27 19 0.28 2 -0.43 20 0.28 21 -0.33 22 0.27 23 -0.18 24 0.18 25 0.66 27 -0.15 28 0.28 29 -0.15 3 -0.43 30 0.63 31 -0.15 32 -0.15 33 0.08 34 0.28 35 0.09 36 -0.15 37 -0.15 38 0.08 39 0.08 4 -0.57 40 0.28 41 0.08 42 0.28 43 0.28 44 0.28 5 -0.57 6 -0.36 61 0.27 65 0.15 66 0.15 67 0.15 7 -0.36 71 0.15 72 0.15 8 -0.36 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 cation 1 11 cation 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 11 21 23 26 27 rings 6 10 12 13 14 16 17 rings 6 10 16 21 22 23 24 rings 6 12 13 15 18 19 20 rings 6 26 27 29 31 32 33 rings 6 35 36 37 38 39 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000168A00000001 > <PUBCHEM_MMFF94_ENERGY> 159.9349 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.519 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18342455924544459274 10391435 84 17821731645382832427 10653451 467 18261394472899896706 10674148 151 15647054859674177341 12373685 5 14201114596791094224 12440605 4 17909830178078643911 12522641 126 18188773993017066100 12522641 24 17489016167760511888 12857493 111 18260269646224201605 13150687 139 9367345937940046848 13383668 251 18267286802646435303 13782708 43 17749962184855332411 13811026 1 18334292063350622405 14856354 85 16415471670935670455 150020 25 17821728321278325566 15131766 46 13540170772940427714 15347591 1 18120365455044266854 15392192 104 17060336327644080071 15444296 7 18335982056505442820 15721738 202 18342453734074508192 15840311 113 17489299828553445696 15927050 60 17908418405659646332 16992787 43 18341328972908829260 19611394 137 18261399957584079738 20105231 36 18201438052498767590 20501277 279 18341889723997257664 21049683 271 18260265248673108380 22149856 69 18271248218666667344 24771293 8 17989489606864107815 25269216 80 14779554513401279777 2747138 104 18334862706096606658 3178227 256 18409731781294372182 335507 130 18343297060072916476 3552219 110 17775006761290224128 394071 54 18273496771132018910 437795 51 18187080685170106484 44426699 60 17096096904582837948 4461854 278 18130792264970148086 5028188 123 16630237113100522526 6691757 9 16343701059104383935 9962374 69 18340193185707781407 > <PUBCHEM_SHAPE_MULTIPOLES> 842.71 29.84 3.64 1.85 9.71 3.12 -0.82 -8.79 -6 -5.54 -0.07 5.27 -0.65 1.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1833.057 > <PUBCHEM_SHAPE_VOLUME> 455.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5568 -OEChem-09031415193D 43 45 0 0 0 0 0 0 0999 V2000 -1.6947 3.1524 0.1221 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 1.7724 -0.3395 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 0.2439 1.0932 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -0.1244 -1.0361 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9856 0.1578 0.5636 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0991 -4.5701 -0.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -1.1406 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4407 -2.2057 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 1.0179 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3324 0.4252 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -3.6111 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 2.3925 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7703 1.7411 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 0.5386 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 -0.6066 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5184 1.3841 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 3.2396 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 1.9999 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 2.7367 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -0.3442 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 -5.8870 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2091 -4.1054 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 0.9607 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 0.8323 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -1.0744 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -1.4511 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 -1.8744 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 -2.2642 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 -3.9326 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 -3.5651 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6808 -0.5042 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -1.6496 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 4.3036 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4474 3.0172 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 3.4146 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 -1.1626 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -6.2480 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3045 -5.8721 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -6.6233 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -4.9053 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 -3.7937 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -3.2920 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0492 1.1703 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5568 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 8 3 9 6 5 7 4 10 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.2 10 0.1 11 0.27 12 0.1 13 0.1 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.27 22 0.27 23 -0.15 24 1.16 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.34 43 0.15 5 -0.57 6 -0.81 7 0.37 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 cation 1 6 cation 6 1 5 9 10 12 13 rings 6 10 13 15 18 20 23 rings 6 9 12 14 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000015C000000001 > <PUBCHEM_MMFF94_ENERGY> 74.7907 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.402 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17473542448490975907 10693767 8 18201425936074005927 10940486 97 18045223992962982692 12553582 1 16751847758760983978 12788726 201 17613708640948604627 12839892 36 18194098756036350744 13140716 1 18412267268120429489 13690498 29 17615716337002442326 138480 1 17906170646555799663 14251757 5 18193295197946939036 14790565 3 18409455794991486625 15196674 1 18335982073137548737 15403338 16 16880173530428726706 15961568 22 17616808834965656138 16719943 64 18410011048721696406 16728300 4 17534592985809512778 19591789 44 18265332992269950075 19930381 70 18266179430965075150 20028762 73 18199466735481902335 20775438 99 16544640356354136855 21267235 1 18336834177727402537 21478907 32 17473262557856349467 22033318 11 16679546034841582627 22849339 104 18121806047109851390 23366157 5 17900828145500157443 23402539 116 18412256263849552077 23559900 14 17979344262043842274 23566358 2 18047462327927451261 266924 87 18194403294708437340 283562 15 18343023268123597361 3084891 72 18410853278385301257 3084891 8 18263924341232990301 3298306 158 18410014303821454575 3380486 145 17471308712882639305 34934 24 18261950877455566880 352729 6 18336275633914119801 4017518 198 18201434767139079174 4280585 95 17328291455633542195 43471831 8 18338515218682494505 532947 4 18340210665634059382 57307002 85 17460057226086274547 59755656 215 18337954489828818541 6138700 20 18265897960884809286 7164475 11 17400077968398908556 9709674 26 18050850214783007545 > <PUBCHEM_SHAPE_MULTIPOLES> 465.97 7.72 6.61 0.87 2.75 11.06 0 -3.91 -1.46 -5.72 -0.6 -0.27 0.35 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 982.652 > <PUBCHEM_SHAPE_VOLUME> 266.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5566 -OEChem-09031415193D 52 55 0 0 0 0 0 0 0999 V2000 -0.9115 -2.6737 -1.4913 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1881 1.2890 -0.2607 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2253 1.4078 1.6792 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 2.7257 0.0705 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 1.3371 -0.4724 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3697 1.7702 -0.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -0.4324 0.5932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 2.4955 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 0.9237 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 1.6350 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 2.1841 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 0.6130 -1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 1.9354 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.8131 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7182 1.4707 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -0.4566 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 -1.5359 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 -1.4391 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3647 -2.6255 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 0.4714 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 -1.6142 1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9569 0.4403 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 -1.4628 -1.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 -3.7207 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 -0.5259 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 -2.7074 1.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -3.7602 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9701 1.4426 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5081 2.7622 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 3.3762 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 1.7018 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9729 0.0183 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 2.4922 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7747 0.7862 -1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 3.0876 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 1.4049 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -0.2666 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4149 0.3544 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 2.8635 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 2.1656 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 1.0993 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0416 0.7643 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 1.2063 -0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7294 0.6447 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1608 2.3514 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 1.2376 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -0.8699 2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 -2.2144 -2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1313 -4.5574 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2941 -0.5701 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -2.7374 2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9554 -4.6121 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 28 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5566 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 9 29 34 24 33 30 31 15 2 21 23 1 26 19 32 18 13 27 25 6 12 4 14 7 28 22 16 11 8 17 20 5 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.2 10 0.27 11 0.27 12 0.27 14 0.37 15 0.27 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 4 -0.34 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.57 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 5 cation 1 6 cation 1 7 cation 6 1 7 16 17 18 19 rings 6 16 18 20 22 23 25 rings 6 17 19 21 24 26 27 rings 6 5 6 8 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000015BE00000003 > <PUBCHEM_MMFF94_ENERGY> 78.7644 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.556 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17387156323097483460 11578080 2 16444450309445985095 12035759 4 18272377425281654578 12156800 1 16341981448118581934 12422481 6 17897137184024287472 12644460 14 18335991861367315115 12788726 201 17560526092521006097 14251751 93 18267304429092432967 144659 178 17048238125898634832 14713325 29 18043536225059703435 14790565 3 18412542115349866904 14840074 17 17967805072921868532 15664445 248 17983868778426461950 17913733 40 18337692874448263963 1813 80 17975410218225279955 20511986 3 18131340921662076828 21298829 104 18410569609598011768 22393880 68 18201713002886709973 23558518 356 17833269001413236716 25147074 1 18272358764498248607 3411729 13 18260833652749139617 38695281 34 18411702088566764990 404807 14 16336990528975848750 4098825 35 11455886941746046187 5265222 85 18191318263556833156 5283173 99 18057604459320874944 5385378 56 18337117773874339905 57091435 65 18337391526330832823 7226269 152 18130513023777039176 79837 15 18116998990362495747 > <PUBCHEM_SHAPE_MULTIPOLES> 543.31 11.74 4.19 1.43 0.27 3.37 -0.01 -11.31 0.79 1.94 -0.55 0.09 0.47 -2.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1151.608 > <PUBCHEM_SHAPE_VOLUME> 308.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5452 -OEChem-09031415193D 51 54 0 1 0 0 0 0 0999 V2000 -3.7686 -1.2561 -0.1060 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -4.0273 0.6462 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 2.5755 0.3773 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0269 0.1574 -0.4924 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 1.9435 -0.5987 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1376 0.9323 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 1.2965 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -0.0983 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 1.6114 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 0.5967 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 0.7512 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 3.6270 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 -1.2111 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1337 1.0140 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.9542 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4247 0.4913 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -1.8815 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 2.4178 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -3.3091 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 1.3451 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -3.2269 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 3.2615 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 -3.9422 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3457 2.7247 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 -3.8394 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 2.7343 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 1.4938 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 0.4349 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 2.0343 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 0.5212 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -0.7234 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -0.7649 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 1.0883 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 2.1400 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1897 -0.1491 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 1.1080 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -0.0016 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 1.5429 -1.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0987 4.3382 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 4.2029 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 3.2362 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 -1.3727 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 2.9165 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 -3.8867 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 0.9428 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 4.3376 0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 -4.9900 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1954 3.3758 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 -2.7884 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 -4.3268 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -4.3168 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5452 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 64 23 59 49 37 62 45 26 53 63 40 57 44 61 3 48 33 20 6 5 27 46 12 2 47 54 7 29 36 4 52 15 21 22 50 11 55 43 56 24 14 13 18 32 35 31 10 16 19 9 51 34 58 25 8 60 17 30 39 41 42 28 38 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.2 11 0.37 12 0.27 13 0.1 14 0.1 15 0.1 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 0.23 3 -0.81 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 25 hydrophobe 1 3 cation 1 4 cation 6 1 4 13 14 15 16 rings 6 13 15 17 19 21 23 rings 6 14 16 18 20 22 24 rings 6 3 5 6 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000154C00000001 > <PUBCHEM_MMFF94_ENERGY> 77.8809 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.553 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18196920271058060848 1100329 8 18050006584590390075 11049842 53 18189637049958011060 11370993 70 18411414033663103752 11513181 2 18272929380246282983 12173636 292 18266174113832174325 12422481 6 17899951886741731818 12553582 1 17112141192164861406 12788726 201 17683815684484488618 12925494 130 18122626051083505881 13140716 1 18048321334012947027 138480 1 17616813232404589555 14081887 123 17763458813495595920 14178342 30 18119519093094725952 14466204 15 18412257316601524624 14790565 3 17904494999567129958 14844126 61 17687731058217944256 14866123 147 18408882945111567834 14955137 171 17547877160942651603 15042514 8 18119251911742614363 15230672 131 18334580102113677126 15927050 60 18411703149276280174 16110190 28 18117534316167360138 19591789 44 18120378661599015183 20028762 73 17550399866035686863 20510252 161 18197220462889946905 20642791 178 17828503374468330388 20642791 35 17979077076713742110 23558518 356 18262801907327364582 23559900 14 18341901826735426516 25147074 1 17985537855095778805 3084891 72 18121777498335945455 3091708 16 9266996775979704787 3298306 158 18411983516193035348 338550 245 18261682475968421510 350125 39 18264497187349802045 352729 6 18118129297121710951 469060 322 18192454037582433345 5265222 85 18264222447293567452 5309563 4 16753250735339186384 532947 4 18194396693327385359 58807428 26 18408611353118056977 59755656 215 18409449155060899693 6443956 14 17977950077474301388 653340 110 18195520622340169978 79837 15 18335425698704549075 9709674 26 18270684306566867980 9981440 41 18335419050453916585 > <PUBCHEM_SHAPE_MULTIPOLES> 512.23 8.39 6.1 1.02 0.18 4.28 -0.06 -6.07 0.53 -1.54 1.42 -0.89 -0.17 0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 1064.011 > <PUBCHEM_SHAPE_VOLUME> 293.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5440 -OEChem-09031415193D 56 59 0 0 0 0 0 0 0999 V2000 -2.4841 -0.1625 -2.2022 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 4.8763 0.7776 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -1.6217 0.6693 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 -1.6872 -0.9437 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -0.0926 0.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -2.8071 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 -0.4070 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 -1.5309 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3005 -2.9024 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 -0.5019 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 -0.3823 1.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 -0.2624 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 -1.7782 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 1.1072 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5712 -1.1100 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 1.2072 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0425 -1.2296 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 2.2616 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0842 -2.0223 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 2.4020 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7003 3.4482 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 -2.2353 -1.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0457 3.5175 -1.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0014 -3.0168 1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 -3.1253 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 4.2509 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 3.8046 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 -2.7862 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -3.7132 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 0.4777 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 -0.2255 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -1.4189 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -2.4648 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -3.7727 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 -3.0774 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 -0.5225 0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8111 0.4033 -0.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0919 -0.5264 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 0.5732 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -1.1696 2.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 0.5450 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 -0.8890 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 -1.8773 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5318 -2.6386 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 2.2661 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 -1.9689 2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 2.4760 -3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3176 -2.3350 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 4.4283 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 -3.6949 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 -3.8951 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 3.4298 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1218 5.0617 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 2.9295 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 4.6073 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 3.5195 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 22 2 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5440 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 108 149 129 66 37 19 7 144 86 143 81 55 45 18 116 96 44 110 57 147 135 94 78 56 34 22 88 63 102 31 36 79 132 131 62 33 111 83 3 39 41 10 114 112 103 134 105 138 21 92 146 126 84 69 24 71 16 136 49 148 139 106 117 90 25 58 109 5 133 40 9 51 77 101 72 67 46 61 100 2 119 54 137 4 53 42 120 15 85 52 125 47 97 140 13 73 121 23 14 127 74 87 28 68 82 80 20 50 60 91 65 89 104 95 113 93 32 115 142 35 38 48 17 141 128 118 12 27 98 124 43 11 123 26 59 76 29 107 130 75 70 6 30 99 122 8 145 64 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.2 10 0.27 12 0.37 13 0.27 14 0.1 15 0.1 16 0.1 17 0.1 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.23 3 -0.81 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.27 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 27 hydrophobe 1 3 cation 1 4 cation 1 5 cation 6 1 5 14 15 16 17 rings 6 14 16 18 20 21 23 rings 6 15 17 19 22 24 25 rings 6 3 4 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000154000000001 > <PUBCHEM_MMFF94_ENERGY> 82.0745 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.63 > <PUBCHEM_SHAPE_FINGERPRINT> 11045515 52 18334017215608773511 11101153 10 18261690254760700468 11477941 20 18335151882071051134 11488393 25 18047739679186535491 11607047 141 18050308139568598875 12788726 201 18119237381741547475 1361 2 17908141328275687920 13761468 95 17105105997585333828 14251757 5 18194116322157198471 14659021 117 17834937704109299498 14713325 29 18196660596628319358 14955137 171 18262822721593638371 15463212 79 17402596460143967512 15475509 8 18338502077095659455 15849732 13 18337124371819605355 15876981 60 18263940860378311852 16991981 162 18050573941454212936 16994733 274 14129328560824866879 1813 80 18128836277092274343 19930381 70 18267303321175467392 20101258 96 18341058440675092392 20775438 99 17834627809038787589 20905425 154 17391310299829611537 21344244 246 17835238226686043678 21599406 157 17770249088952519326 22182313 1 17389641297514135075 22393880 68 18194125110531581526 22907989 373 18193265304674254967 23557571 272 18194373668213362378 24893989 43 16466059119183436717 38695281 34 17546716514628792075 4017518 198 17259348190254578620 469060 322 17846199051850065383 497634 4 17988657250549679210 5309563 4 18341050813040086430 532947 4 18049156971302549017 6287921 2 17981599674004079995 6669772 16 17621322768067302924 70251023 43 18410011065363391666 84936 31 17834105730162699275 > <PUBCHEM_SHAPE_MULTIPOLES> 548.4 9 6.46 1.84 9.27 7.77 -0.23 -13.18 -2.96 1.98 0.59 -1.09 0.31 2.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1129.636 > <PUBCHEM_SHAPE_VOLUME> 316.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5405 -OEChem-09031415193D 76 79 0 1 0 0 0 0 0999 V2000 2.6482 0.0636 -1.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -3.3124 -1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -2.3519 0.9006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3313 -0.6131 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 -2.0794 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -0.0714 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 0.2308 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -2.9118 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -0.9702 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -3.1868 1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 -0.3252 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 1.7417 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -2.9024 1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -3.2052 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 -0.9308 -1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 2.1985 1.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -0.2232 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3202 2.6546 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 -2.9599 -0.6134 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4794 -1.4345 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 3.5680 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 -0.7267 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 4.0242 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5336 -1.5280 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2529 -1.3323 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 4.4809 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8181 2.5291 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 1.1156 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 -1.2357 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8355 -0.4985 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 0.0861 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2543 0.8232 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 3.5962 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7928 2.9614 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2756 2.7255 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7115 -0.5975 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -2.5307 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0218 -2.1744 -0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4727 -0.0121 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 0.9358 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7285 -2.9698 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -3.9327 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -0.5413 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 -0.9287 2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -3.0497 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -4.2487 1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -3.5486 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6534 -1.8754 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 0.6542 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -2.6235 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -4.2549 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -1.0315 -2.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 1.5203 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0398 0.2280 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4224 2.3318 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 -3.6340 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8900 -1.9071 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 3.9240 2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3269 -0.6506 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 4.7352 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2652 -1.7254 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 5.5473 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2036 -2.0275 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 -0.7067 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1098 -3.0431 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9418 0.2853 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 1.5835 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3483 4.6077 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 3.5928 -0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9668 3.4252 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0937 4.0089 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4736 2.3589 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 2.8509 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9955 2.1170 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3524 2.4423 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5949 3.7700 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 49 1 0 0 0 0 2 19 1 0 0 0 0 2 65 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 9 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 13 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 19 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 20 1 0 0 0 0 15 52 1 0 0 0 0 16 21 1 0 0 0 0 16 53 1 0 0 0 0 17 22 2 0 0 0 0 17 54 1 0 0 0 0 18 23 2 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 20 25 2 0 0 0 0 20 57 1 0 0 0 0 21 26 2 0 0 0 0 21 58 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 64 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5405 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 177 90 194 172 11 72 45 77 120 178 15 95 113 83 39 110 115 125 86 29 148 44 52 104 97 154 139 91 123 6 145 85 135 53 73 55 101 69 18 118 185 167 71 161 96 181 188 89 127 147 203 133 105 149 129 60 112 56 48 31 182 130 169 176 175 186 57 122 150 168 88 7 141 152 206 159 8 119 191 93 156 184 67 199 34 207 99 38 13 70 201 41 124 174 46 98 189 183 30 107 24 37 163 144 140 205 204 50 151 102 103 200 51 84 4 157 49 179 32 54 134 62 81 137 198 158 171 25 100 22 106 155 138 64 126 114 43 208 196 202 192 142 36 166 165 80 121 190 10 170 65 160 197 116 164 82 33 75 153 66 146 79 14 136 19 27 68 16 195 26 193 47 132 78 162 58 109 21 20 173 143 180 187 87 128 12 23 63 76 131 111 35 3 28 61 92 17 42 5 40 9 108 94 117 2 74 59 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.68 10 0.27 11 -0.14 12 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.42 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 -0.14 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 49 0.4 52 0.15 53 0.15 54 0.15 55 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.4 66 0.15 67 0.15 7 0.57 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 4 27 33 34 35 hydrophobe 6 11 15 17 20 22 25 rings 6 12 16 18 21 23 26 rings 6 24 28 29 30 31 32 rings 6 3 4 5 6 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000151D00000001 > <PUBCHEM_MMFF94_ENERGY> 106.9818 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.746 > <PUBCHEM_SHAPE_FINGERPRINT> 10439779 11 18335692841539364970 10815517 723 18186801357376604492 10864689 126 18265891350603359701 11456790 92 18113897144255308426 11578080 2 17897451816686600220 13835254 42 17757843603170357851 14251764 38 18265330797061847624 14279260 333 18271244907210530086 14295345 954 17846503578358909596 15183329 4 17749384893157289838 15320291 9 18266457805498390973 15406563 228 18409455773506087920 15419009 47 18339923718979536774 15968369 26 17841964944600079913 15975801 100 17241599533860671076 16112460 7 18261679267285362724 16708801 149 18117547634207102305 16992727 255 18335710386395937684 21223535 225 18412256212378113767 23559900 14 18339359794590889266 249057 3 18341613676989023957 25223398 141 16271059649227792743 2747138 104 17896611772681437947 2838139 119 18410009970484666027 4144715 1 18337394962568693058 508180 173 18410019810359574290 6086070 43 18409448103063269018 613672 6 12031504432337933295 6431902 208 9799400127676155089 > <PUBCHEM_SHAPE_MULTIPOLES> 703.56 19.55 5.72 1.53 6.88 3.6 0.05 6.01 3.53 2.83 -0.62 -0.37 -0.26 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1495.646 > <PUBCHEM_SHAPE_VOLUME> 390.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5344 -OEChem-09031415193D 31 32 0 0 0 0 0 0 0999 V2000 0.3220 1.1320 -0.3603 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 1.1014 0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 1.7216 -1.6936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 1.9723 0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7014 -0.2540 -0.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 0.9303 0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -1.2182 0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 0.4418 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 -0.0680 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -1.0190 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 -0.3437 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 0.0677 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 0.2642 1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -2.4220 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 -0.4840 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6667 -0.2873 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -0.6615 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6230 -0.8738 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 -1.2064 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 0.1898 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8115 0.5427 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3592 -2.4961 -1.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 -3.0126 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -2.8802 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5396 -0.7730 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0393 -0.4218 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 -1.7603 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3175 -0.1383 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9938 -1.1562 -0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 -1.4913 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -1.3486 1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 11 2 0 0 0 0 7 17 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5344 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 2 19 1 18 11 7 16 12 3 8 5 14 9 10 17 6 13 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.45 10 -0.18 11 0.11 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.1 18 0.18 19 0.42 2 -0.02 20 0.15 21 0.15 25 0.15 26 0.15 3 -0.65 30 0.4 31 0.4 4 -0.65 5 -0.7 6 -0.41 7 -0.9 8 -0.01 9 0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 5 2 6 9 10 11 rings 6 8 12 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000014E000000004 > <PUBCHEM_MMFF94_ENERGY> 30.3629 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.613 > <PUBCHEM_SHAPE_FINGERPRINT> 11046707 91 18407758131614737788 11578080 2 18042665329961952468 12236239 1 18040720251226553212 12251169 10 16272205297473414900 12346177 29 18272078427307920503 12507557 5 13901901237148497339 12553582 1 17749378282721865482 12633257 1 16773790424585264682 12670546 177 14201402711196296491 13675066 3 17632858628900487909 13862211 1 18270399512271845551 14252887 29 17203337684654662014 14341114 176 17917712418007789824 14386348 63 17918278640636690934 14576447 43 17023181592352996346 15188451 53 17774430703023008935 15885798 251 18342177769292898329 17804303 29 18413389852032281753 1798214 20 17530679909608993842 1813 80 18041005020385171220 18186145 218 13695585542359841324 18915474 69 17895196640421958302 19141452 34 17989205979929628519 193927 3 18334590043712591267 19784866 140 16370721509025284312 200 152 16805603634194324172 20279233 1 17346885563137455647 20281475 54 18336825389574903542 204376 136 13470687057363827013 20645477 70 15213289799500488482 21033648 29 16415189032091375107 21267235 1 18335709342360305379 212847 35 9655580690979626286 221357 26 14129052621264265655 22646028 1 18333731333821297023 22646028 28 18260546740317490882 22854114 59 15697999626159219228 23402539 116 17240761740565154916 23402655 69 13551188875186179250 235170 7 13840255966527998674 23559900 14 18060431200689166468 26918003 58 17346878953061545778 351380 180 16056880221576121187 351380 3 18040433282955341050 42 15 18202567284698149339 4325135 7 18335702776225650348 465052 167 18041009478830606635 4990 188 13190335764541212576 5104073 3 18129388266589564291 5385378 56 18053674582004685465 559249 180 18261951856528274899 5924683 9 16987988527124153399 602551 16 18342738516265628798 9981440 41 17181658905758532241 > <PUBCHEM_SHAPE_MULTIPOLES> 341.73 11.45 1.66 1.17 1.33 0.12 -0.12 5.3 2.17 0.95 -0.21 -1.03 -0.19 -0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 709.706 > <PUBCHEM_SHAPE_VOLUME> 196.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5340 -OEChem-09031415193D 25 26 0 0 0 0 0 0 0999 V2000 0.4732 -2.0125 0.1703 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 1.2704 -1.5949 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 -3.2030 -0.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -2.1497 1.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -1.2522 -0.7466 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 1.9540 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 0.5233 0.8511 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 -0.8476 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7623 -0.9086 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 0.1440 1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 1.0135 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 0.0220 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 1.0746 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 0.0946 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7596 2.4271 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 1.8499 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 -1.6673 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 0.2010 1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 -1.4794 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5225 -0.0349 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 1.8395 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 1.9115 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0229 2.6743 0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 3.4393 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 2.3576 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5340 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 2 12 13 7 16 8 4 5 6 3 17 18 14 9 11 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.45 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 0.52 15 -0.11 16 0.08 17 0.15 18 0.15 19 0.42 2 -0.08 20 0.15 21 0.15 22 0.4 23 0.4 24 0.15 25 0.15 3 -0.65 4 -0.65 5 -0.7 6 -0.9 7 -0.57 8 -0.01 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 5 2 7 14 15 16 rings 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 000014DC00000001 > <PUBCHEM_MMFF94_ENERGY> 28.8804 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.615 > <PUBCHEM_SHAPE_FINGERPRINT> 11640471 11 17897149437386667032 12400797 245 8070024433038277528 13134695 92 17536570946850451302 13533116 47 9798538175422923461 13764800 53 18048045356483261170 14817 1 8068380723299898330 15276787 5 15358235152956856420 15775835 57 18411703187941288332 16945 1 18197232351037603827 17134986 127 18410859845311188541 18186145 218 18130517391473532933 18981168 100 18118707605957115556 19765921 60 18341323478922744153 20510252 161 17832427875065421658 20559304 39 18054505799166641955 20645476 183 18262242251846149788 20671657 1 18338518538644650590 21524375 3 18334576875485201894 21947302 44 17968663692270527441 22802520 49 17699879463720287772 23419403 2 16819186961941724170 23557571 272 17478056411541843004 25 1 18338815432754524396 2748010 2 18338535121555727778 305870 269 18335975411362807962 3060560 45 18198622125166420375 353137 74 18198332043328215267 474 4 18260547822929077829 5262128 65 16773252771910459216 526903 126 18057320797936739969 549884 4 18130802117803764284 7364860 26 18198056971863094703 81228 2 17617393108882263914 9981440 41 17983565597116800400 > <PUBCHEM_SHAPE_MULTIPOLES> 310.29 5.19 2.88 1.33 1.03 1.43 0 -4.63 -0.95 -0.27 0.11 -0.36 0 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 633.804 > <PUBCHEM_SHAPE_VOLUME> 180 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5337 -OEChem-09031415193D 32 34 0 0 0 0 0 0 0999 V2000 1.5284 -2.0214 -0.5670 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -1.9042 -1.9382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7135 -2.8644 -0.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -2.2427 0.5424 N 0 5 0 0 0 0 0 0 0 0 0 0 -1.1203 -0.8904 -0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3817 -0.4325 1.9557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 3.4143 0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 -0.3728 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -0.2611 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 0.6858 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -0.0914 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 0.1403 0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 -1.4538 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 2.1249 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 1.0140 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 1.9609 -0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 0.5187 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 0.9737 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 -1.2282 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 1.3511 -1.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4462 1.5794 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.1129 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 0.5837 -1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5915 1.1292 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6525 2.8184 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 0.3485 -2.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4574 1.1617 1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -1.6697 2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 1.8170 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3170 2.2257 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 4.2202 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4777 3.5343 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 12 1 0 0 0 0 6 19 2 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 10 16 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 M CHG 1 4 -1 M END > <PUBCHEM_COMPOUND_CID> 5337 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 16 13 18 2 15 20 17 19 7 8 5 6 11 4 12 3 10 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 0.85 10 -0.15 11 0.31 12 0.31 13 0.06 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.65 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.4 32 0.4 4 -0.29 5 -0.62 6 -0.62 7 -0.9 8 -0.01 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 6 11 12 17 18 20 21 rings 6 5 6 11 12 13 19 rings 6 8 9 10 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000014D900000001 > <PUBCHEM_MMFF94_ENERGY> 71.0831 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.815 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17760979294431129646 11221954 11 18334016128697120116 11640471 11 17703789232099226820 11725454 13 17606086590553813063 12077114 3 17967529107691827432 12633257 1 17385994105184756864 12788726 201 17622421154377003534 12892183 10 17459747223635953704 13134695 92 18196094331181756886 13726171 33 15504364512990054460 14115302 16 16701164280030616215 14250199 8 18199470974097132301 14251764 30 11747487260158887104 14957384 54 18264197188174187704 15295992 7 18042412343834657267 15664445 248 13901894614266781379 1813 80 17198278676963278166 18186145 218 18190468164573456307 18219364 16 18339369676603599560 18981168 100 18267326328961662275 19049666 15 17896884253014928535 192875 21 17846775196232877520 19930381 70 18340205301684162889 21033648 29 16733524053786428445 21475661 188 18042395842655228237 21713013 43 12031521998353675976 21731228 192 18262798609103685082 23175994 123 18048049471083666382 23557571 272 17604729861998687955 27216 239 18044938115074743273 474 4 18413102857700751377 49207404 50 18115323253432369227 7097593 13 16877932888981948936 81228 2 17315380226075955675 90316 7 15213018246030080895 9981440 41 18196359532300166152 > <PUBCHEM_SHAPE_MULTIPOLES> 404.36 7.89 2.93 1.58 2.84 0.34 -0.04 5.63 -0.52 -3.2 0.14 0.96 -0.35 1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 884.229 > <PUBCHEM_SHAPE_VOLUME> 220.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5335 -OEChem-09031415193D 36 38 0 0 0 0 0 0 0999 V2000 -0.2991 -2.1848 0.3841 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7039 -3.5281 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -1.9417 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 0.0561 -0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 -1.5721 -0.8441 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 0.0758 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 1.2731 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -1.1978 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -1.1560 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 1.2227 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1575 -2.0408 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -1.5475 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 0.0190 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 -1.2021 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -0.7360 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 0.8304 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 1.3675 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 2.2552 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 0.4529 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 2.5448 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 3.4323 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 3.5772 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -2.1407 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -3.1077 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -2.4644 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9982 0.3299 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 -1.4688 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6823 -1.0400 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 1.7550 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 0.6274 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 2.1692 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8968 2.6635 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 4.2356 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2789 4.4944 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1694 2.1366 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 1.0018 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 6 14 2 0 0 0 0 7 19 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5335 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 12 24 22 38 48 40 36 30 25 37 17 28 41 47 16 45 49 18 19 50 3 26 43 44 20 14 29 15 33 31 8 35 23 27 7 13 10 32 4 11 9 39 34 2 6 46 5 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 1.45 10 -0.02 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.42 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 4 0.59 5 -0.7 6 -0.71 7 -0.9 8 -0.01 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 5 4 6 8 11 14 rings 6 10 17 18 20 21 22 rings 6 9 12 13 15 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000014D700000001 > <PUBCHEM_MMFF94_ENERGY> 61.1249 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.69 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18046631096730248056 10708813 3 17984433936135238297 10967382 1 18410858750315814142 11370993 70 17908974749209866409 11646440 116 18339933610531884241 116883 192 18197224646362095222 12011746 2 18413395319631014980 12403259 226 18334575771984549079 12553582 1 18339662078309465788 12596599 1 17917445193489908991 12788726 201 18192158105603326866 13134695 92 18411135835872962780 13140716 1 18409173220312308947 13402501 40 18262234396651977381 14178342 30 17905036307148853936 14223421 5 17832711544506715443 14955137 171 18195836014742305907 15420108 30 17914313918182711562 17357779 13 18335975359638883372 17492 89 18197213865615121159 192875 21 18273210919720419725 20600515 1 18261121768241266486 20905425 154 17905045846207694031 22749437 52 18123745628381133289 23402539 116 18342731884535722934 23558518 356 17973159827239813643 23559900 14 18200869686032176096 3014063 31 18194117413263897565 345986 75 17535442865564622434 350125 39 17904777917584422890 3524813 1 18041836208347578629 474 4 18411984663392570827 5939293 188 18411415120295019904 6443956 14 18338801117644844837 7226269 152 18187921751736623442 7832392 63 18412260666053652935 81228 2 18047774606340568924 9709674 26 18123470737468020095 9981440 41 17620181478780975240 > <PUBCHEM_SHAPE_MULTIPOLES> 424.94 7.02 4.08 1.02 3.95 1.82 -0.13 -0.82 0.44 -1.66 -0.21 0.12 0.02 0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 913.572 > <PUBCHEM_SHAPE_VOLUME> 235.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5332 -OEChem-09031415193D 31 32 0 0 0 0 0 0 0999 V2000 1.3884 2.1448 -0.1330 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 2.7462 -1.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 2.7075 1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -1.6522 -1.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1412 2.1158 -0.9254 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 1.6923 0.8316 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -3.6285 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1467 -0.2005 0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 0.4497 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4906 -0.1935 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3795 -0.2616 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 1.2963 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -2.2594 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8017 -1.5481 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -1.6161 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 0.1887 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -0.5323 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 0.9069 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 -2.3559 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 2.0914 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 0.3381 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 0.2179 1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3548 -2.0387 -1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 -2.1594 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2126 -0.1044 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -4.0965 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4262 -4.1448 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 1.1961 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4283 -3.2160 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0276 -1.7262 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 -2.7328 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 6 12 1 0 0 0 0 6 18 2 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 17 2 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 11 15 2 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5332 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 8 55 50 20 49 23 48 2 39 35 53 15 28 24 22 25 36 10 46 4 21 3 37 5 52 51 7 40 32 27 9 26 14 30 38 54 31 29 47 6 42 13 12 11 16 41 45 44 34 43 19 18 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 1.45 10 -0.15 11 -0.15 12 0.51 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 0.39 18 0.47 19 0.28 2 -0.65 20 0.42 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.15 3 -0.65 4 -0.36 5 -0.76 6 -0.62 7 -0.9 8 -0.62 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 cation 1 7 donor 3 6 8 18 cation 6 6 8 12 16 17 18 rings 6 9 10 11 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000014D400000001 > <PUBCHEM_MMFF94_ENERGY> 56.4597 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.614 > <PUBCHEM_SHAPE_FINGERPRINT> 11725454 13 14275745142474583526 12553582 1 18265900155069778718 12596599 1 18200888278760795443 13533116 47 18269840968880971443 14178342 30 18341037528437136952 14251757 17 17827038954340829191 14787075 74 16763375000170351609 14863182 85 17975416029230992271 15375462 189 18265349325708862184 16752209 62 17398097258389534804 16945 1 18187937170305284036 17349148 13 17315374527071149618 18522851 12 18267037067219929814 18981168 100 10231466501343270013 20291156 8 18338803290665940998 20442098 301 18272091591118866727 20645477 70 18191011495243058823 21452121 199 18116137897249363066 21634736 98 18411140255305042190 21731516 1 18337108960437710047 22445834 79 18341904008283095097 2255824 54 18263369242643050180 23419403 2 13847224727307207784 23728640 28 17110988358254277154 238 59 18116721917763562762 7097593 13 18342185414471471521 7364860 26 18343016739693516632 74978 22 18339920411944421885 81228 2 17545021724797596576 90525 40 16820807418705343136 > <PUBCHEM_SHAPE_MULTIPOLES> 357.33 5.89 3.6 1.3 4.26 0.58 0.16 4.36 -0.52 -2.05 0.04 0 -0.17 -1.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 746.834 > <PUBCHEM_SHAPE_VOLUME> 202.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5329 -OEChem-09031415193D 28 29 0 0 0 0 0 0 0999 V2000 0.2645 -2.2031 -0.0845 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6416 0.9657 -0.9788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 -3.2030 0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 -2.5245 -1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1693 -1.7273 0.7438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9278 -0.2265 -0.9777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 2.7532 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -0.7477 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 -0.5114 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1228 0.1788 -1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 -0.5383 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.5778 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 0.6514 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 1.3415 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4539 0.3608 1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9493 1.3051 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7089 2.5476 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 -1.9185 1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1983 -1.2149 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 0.0078 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5527 0.8250 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 2.0525 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5324 0.3461 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 2.7346 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 3.4021 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 2.4929 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 2.9260 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 3.4259 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 16 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5329 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 6 7 15 10 4 9 5 13 12 1 11 14 16 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.45 10 -0.15 11 0.43 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.04 17 0.18 18 0.42 19 0.15 2 -0.02 20 0.15 21 0.15 22 0.15 23 0.15 27 0.4 28 0.4 3 -0.65 4 -0.65 5 -0.7 6 -0.41 7 -0.9 8 -0.01 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 5 2 6 11 15 16 rings 6 8 9 10 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 000014D100000002 > <PUBCHEM_MMFF94_ENERGY> 31.8062 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.615 > <PUBCHEM_SHAPE_FINGERPRINT> 10382601 240 18118127974308603176 11640471 11 18130775729582641989 12491281 212 18190459553174590472 13134695 92 17832137225806711695 13764800 53 18267600159107394441 14817 1 13229021964915856855 15775835 57 18337391646590131392 16945 1 18189325780234095434 18522851 12 8862664680394396769 18981168 100 18196960832032241467 20291156 8 8935003684916038689 20510252 161 18123474044418557010 20621476 13 18048026385777317109 20671657 1 18265903462278804271 21041028 32 17472984999641269177 21524375 3 18341894120920168019 21731228 192 18335142024398406568 21947302 44 18264777549703155827 23402539 116 17766559436075265534 23419403 2 13630503078490539155 305870 269 18410575059019947210 350125 39 18337686281341713099 474 4 18338510846685647825 49207404 50 18117583780952266929 5939293 188 17906453225412510201 6992083 37 17896587574260113532 7364860 26 18126288536492861455 81228 2 17692823995909490634 > <PUBCHEM_SHAPE_MULTIPOLES> 321.15 5.57 3.18 1.22 2.34 0.93 -0.14 -5.57 1 -0.9 0.02 -0.09 0.18 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 671.314 > <PUBCHEM_SHAPE_VOLUME> 182.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5328 -OEChem-09031415193D 27 28 0 0 0 0 0 0 0999 V2000 0.4282 2.2166 0.1150 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5733 -0.3326 -1.4850 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 3.1892 -0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0941 2.5246 1.5002 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 1.8559 -0.7588 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 0.3369 0.9034 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3852 -2.9402 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 -0.8032 1.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 0.7024 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1816 0.4350 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -0.2402 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6833 -1.7172 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -0.7748 -1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 -1.4499 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 0.7033 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -1.2543 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9412 -2.4518 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 2.0591 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 1.1508 -1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -0.0502 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 -0.9721 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6434 -2.1746 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -3.1353 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 -3.6245 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8798 -2.1922 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 -3.1963 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 -2.9193 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5328 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 18 14 2 16 7 13 8 10 17 3 11 6 9 15 5 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.45 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 -0.15 15 0.52 16 0.2 17 0.18 18 0.42 19 0.15 2 -0.08 20 0.15 21 0.15 22 0.15 23 0.4 24 0.4 3 -0.65 4 -0.65 5 -0.7 6 -0.34 7 -0.9 8 -0.34 9 -0.01 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 5 2 6 8 15 16 rings 6 9 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 000014D000000001 > <PUBCHEM_MMFF94_ENERGY> 30.0192 > <PUBCHEM_FEATURE_SELFOVERLAP> 47.184 > <PUBCHEM_SHAPE_FINGERPRINT> 12553582 1 18410862027207458647 14115302 16 18119527626709238788 14817 1 16747268954003027344 15375462 189 18339098045686448497 16752209 62 17760071931124634381 16945 1 18262245533159050292 17349148 13 17749965362724884070 18522851 12 18268168516308875831 18981168 100 8790330026822072309 20291156 8 18412549786140722271 20361792 2 18343014471813459095 20645476 183 17393606882939854645 20645477 70 18120926463809821847 21452121 199 18334283254678445602 21634736 98 18044109968614059982 21731228 192 10087629416668196302 21731516 1 18342177756370722343 2255824 54 18121785194663891981 23402539 116 18410295779404638078 23419403 2 14715292473040271160 23530152 11 17472137757144279164 23557571 272 18198324179369638770 23728640 28 17545032706585633587 3060560 45 17612304560542487037 59682541 52 17979884376796238983 7364860 26 18198339765383956009 81228 2 17981030930103275280 90525 40 17180534672261433728 94968 8 18264209278190646911 > <PUBCHEM_SHAPE_MULTIPOLES> 325.89 5.76 3.24 1.28 3.42 0.78 -0.04 -5.5 1.03 -1.46 -0.1 0.09 0.17 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 662.304 > <PUBCHEM_SHAPE_VOLUME> 189.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5323 -OEChem-09031415193D 35 36 0 0 0 0 0 0 0999 V2000 -1.2704 -2.2101 -0.5464 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2402 -2.8688 -1.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 -2.9255 0.6228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 2.6207 -1.3056 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -0.7487 1.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -1.7026 -1.5186 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7389 -1.2220 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 2.9439 1.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 0.9498 0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9667 -0.6973 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 -0.0850 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -0.1004 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9905 -0.7641 -0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 1.7211 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5157 1.1241 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 1.1088 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 0.5091 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 1.3341 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -0.3224 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1014 3.4258 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2053 -2.0906 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 -1.5271 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -0.5273 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 -0.5582 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 1.5925 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7339 1.5644 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 0.8477 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 3.3883 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3218 3.3765 2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 4.4144 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 3.0054 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 3.5524 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 -2.7963 1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 -2.2508 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -2.2778 2.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5323 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 26 4 22 37 34 30 20 9 38 11 23 3 41 40 25 39 42 36 16 29 2 35 10 13 43 18 6 12 5 32 14 31 24 7 28 15 33 21 27 19 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 1.45 10 -0.01 11 -0.15 12 -0.15 13 0.51 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 0.39 19 0.7 2 -0.65 20 0.28 21 0.28 22 0.42 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.65 4 -0.36 5 -0.36 6 -0.76 7 -0.62 8 -0.9 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 6 donor 1 8 cation 1 8 donor 3 7 9 19 cation 6 10 11 12 14 15 16 rings 6 7 9 13 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 000014CB00000001 > <PUBCHEM_MMFF94_ENERGY> 65.4386 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.613 > <PUBCHEM_SHAPE_FINGERPRINT> 11140007 195 14996861883502643409 11640471 11 18410298050740853980 12403259 327 17243043179827084513 12633257 1 17533517642068167025 12788726 201 18197777915464856663 13134695 92 17896035438849928492 13583140 156 17894354380160365241 13965767 371 17549818885238747305 14251751 93 18123210127759009852 14251757 17 17555217745377676084 14787075 74 16533422090238574070 15420108 30 17622989219599206463 15852999 172 17631729357434021759 17492 54 12821281392290726090 17980427 23 18129644323517429864 18981168 100 17985859053190600247 192875 21 18270100367066131541 20510252 161 17982181319929191151 20715895 44 18194389001954140309 21427221 339 18408600336484621272 21731516 1 8070024433069679109 22749437 52 18272650100155452673 23184049 59 18191014608545773954 23419403 2 17117129465802919470 23557571 272 17203323429589790647 23558518 356 18341616992967917047 23559900 14 17988926665126139630 23598291 2 18335982060220251574 474 4 18196382429103337817 5262128 65 14117523090700522176 6992083 37 18264473023463257970 7097593 13 18260541212953141450 7615 1 18336817705894293590 > <PUBCHEM_SHAPE_MULTIPOLES> 392.62 6.32 3.65 1.74 0.17 0.88 -0.37 3.24 -1.91 -0.54 0.3 -0.47 -0.36 -2.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 817.973 > <PUBCHEM_SHAPE_VOLUME> 224.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5318 -OEChem-09031415193D 39 41 0 1 0 0 0 0 0999 V2000 -1.4231 -0.1715 2.5837 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 -4.8512 0.0472 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6111 0.3473 -0.3506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 1.2333 -0.8367 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2515 1.7970 -0.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0215 2.4180 0.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 1.0010 -0.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8834 1.8074 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 -0.4746 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 0.3509 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -1.0653 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 -1.2009 -1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1442 0.3496 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 0.8877 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 2.6961 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 -2.4254 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5943 -2.5608 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -3.1732 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3005 1.2915 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 1.3771 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -0.6788 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 1.3764 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -0.6797 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 0.3480 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 1.4900 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9396 1.4391 -2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 2.8635 -1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4308 0.8174 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 -0.6889 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 -0.7487 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 0.0660 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2017 3.5254 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9836 -2.9045 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 -3.1312 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2765 0.8295 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 2.1850 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -1.4847 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 2.1838 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 -1.4872 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5318 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 14 35 25 46 51 18 29 33 44 8 37 20 9 56 45 59 38 21 49 36 39 57 3 23 50 34 2 5 13 11 54 17 4 43 40 30 32 24 7 6 27 42 12 28 15 41 26 55 60 47 19 53 31 52 48 10 22 58 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 0.37 11 0.18 12 -0.15 13 -0.14 14 -0.3 15 0.04 16 -0.15 17 -0.15 18 0.18 19 0.08 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 5 0.05 6 -0.57 7 0.37 8 0.26 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 3 5 6 15 cation 5 5 6 14 15 19 rings 6 13 20 21 22 23 24 rings 6 9 11 12 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000014C600000001 > <PUBCHEM_MMFF94_ENERGY> 52.8206 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 18410855447323141598 11405975 8 18410566310862902320 11578080 2 17772182265683361673 12549972 3 17702367615309836072 12643181 29 18411702050824773550 12788726 201 18192132996966630027 13583140 156 17631165463157501128 14713325 29 18340483465325542823 14790565 3 18194962942032000177 14866123 147 18409445925346291219 15042514 8 18264772241487763127 15064986 266 18269837669638862342 15849732 13 17749109971930908181 15927050 60 18340201904091160511 17980427 23 17386010632888520268 19141452 34 18407759240143789204 20197701 30 18337668612410266037 20681677 155 18409163303707660376 21424621 283 18200599073107125329 22224240 67 18411140196003662049 23198884 109 18272650121635752344 23559900 14 18271800251156509616 23598288 3 18042422385272983623 23728640 28 18335422395769170363 3383291 50 18409728495502485883 4015057 19 17988345074888585520 4073 2 18411133680611568360 5104073 3 18337939195766736952 59755656 520 18411132507083397805 6669772 16 18268430140036818543 > <PUBCHEM_SHAPE_MULTIPOLES> 493.41 13.5 3.9 1.4 24.82 4.82 -0.64 -6.84 0.84 -7.13 0.13 -0.78 0.19 0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 1018.762 > <PUBCHEM_SHAPE_VOLUME> 287.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5215 -OEChem-09031415193D 27 28 0 0 0 0 0 0 0999 V2000 0.1398 2.1322 -0.1283 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 3.2677 0.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 2.3289 -1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 1.4731 0.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 -2.2199 -0.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -0.8093 1.3641 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5685 0.0813 -0.6873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 0.8542 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 0.8146 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -0.1274 -1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9505 -1.1878 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -0.2065 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9743 -1.1484 -1.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 0.1704 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 -2.0175 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0241 -1.1541 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 -2.2516 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 1.5638 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -0.1174 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 1.6038 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -0.2274 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -1.9077 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -2.2502 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 -2.9327 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 -2.8194 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5544 -1.2408 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 -3.2316 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 14 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5215 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 2 6 3 10 12 8 11 9 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 1.45 10 -0.15 11 0.1 12 -0.15 13 -0.15 14 0.82 15 0.16 16 0.16 17 -0.15 18 0.15 19 0.15 2 -0.65 20 0.42 21 0.15 22 0.15 23 0.4 24 0.4 25 0.15 26 0.15 27 0.15 3 -0.65 4 -0.76 5 -0.9 6 -0.62 7 -0.62 8 -0.01 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 6 6 7 14 15 16 17 rings 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000145F00000001 > <PUBCHEM_MMFF94_ENERGY> 45.5226 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.613 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18409728417955444138 12553582 1 18410577257996113323 13533116 47 18121792887905699315 14817 1 12095200046888480772 15276787 5 15554168060517588594 15375462 189 18335150781794700443 16752209 62 17904469715211033921 16945 1 18053933224117800125 18186145 218 10953733361841406827 18522851 12 18337687312144199226 18981168 100 9294428633183036312 20291156 8 18411705378495870019 20361792 2 18336257981398073039 20442098 301 17988638635855430591 20559304 39 18056200404378092889 20645476 183 17324931356872985988 20645477 70 18048588511497359519 21731516 1 18337106774378549218 22445834 79 18200594842605756691 2255824 54 18048037668544828269 23402539 116 18260550000888700094 23728640 28 17327720817535440402 2748010 2 18268408218312190525 49207404 50 10447086251079017575 598444 67 17337323969409227495 7364860 26 18054228996977406993 81228 2 18122323706158726329 90525 40 17687188586600030722 94968 8 18335140942030237659 > <PUBCHEM_SHAPE_MULTIPOLES> 322.04 5.32 2.97 1.26 0.64 1.39 0.08 -4.56 -0.13 0.2 0.02 -0.2 0.03 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 674.516 > <PUBCHEM_SHAPE_VOLUME> 181.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 5154 -OEChem-09031415193D 39 44 0 0 0 0 0 0 0999 V2000 -4.4631 1.8357 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 -0.0135 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 1.8104 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9136 -0.4145 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 1.3017 -0.0004 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3506 0.0834 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 -1.0577 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 -0.8787 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 -0.0377 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 0.4388 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -1.3440 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 1.5059 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 0.6328 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -2.3199 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 -2.4600 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 1.0682 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -1.9429 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7019 -0.4179 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -1.5271 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 0.8486 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 -0.4152 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4348 2.6036 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 -1.7196 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8417 1.4177 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.0017 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 2.5218 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -3.2383 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 -3.4658 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4791 2.1186 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5587 -2.9806 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -2.5206 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 2.7150 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 2.7316 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 3.4461 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -2.5515 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 1.8256 -0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3325 1.8267 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 1.2482 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7759 1.2439 -0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 19 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 23 2 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M CHG 1 5 1 M END > <PUBCHEM_COMPOUND_CID> 5154 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 12 0.21 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.49 23 -0.15 24 0.56 25 0.56 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 35 0.15 4 -0.36 5 -0.21 6 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 2 13 18 24 rings 5 3 4 20 21 25 rings 6 5 6 7 8 10 12 rings 6 6 7 9 11 14 15 rings 6 8 10 13 17 18 23 rings 6 9 11 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000142200000001 > <PUBCHEM_MMFF94_ENERGY> 113.4665 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.128 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186524323279864105 10411042 1 17618223244747209527 10906281 52 18336284382530262978 10967382 1 18410855425779206790 1100329 8 18339643472284429128 11112241 14 16556193886656709624 11578080 2 16807554090375535631 12011746 2 18412826888850924340 12107183 9 17690561883794432083 12236239 1 18408322185374767150 12403259 415 18130221674585489008 12516196 113 18131067143003061865 12788726 201 17417252014019024481 12838862 33 18339060649374956321 13140716 1 18266746955617810049 13402501 40 18410012143304873448 13785724 45 17905603299316244026 14528608 73 18413388747977643518 14787075 74 18409447007276545018 14790565 3 18410296951413978956 15196674 1 18410575089032152582 15927050 60 17622724645435174972 1601671 61 18411698789857555088 1813 80 17022906730945375005 18608769 82 18336269050515641467 18681886 176 18341888649158012136 19591789 44 18267020737727565254 200 152 18131631183999229155 20511986 3 18336532872152852551 20642791 178 18115601472581724669 21033648 29 18059000804548558098 21236236 1 18411699924246048239 21267235 1 18410582794145550279 21279426 13 18339362946363330118 21304253 335 18335145279888814645 21421861 104 17896874357452828050 21792934 111 18266444439058291824 23402539 116 18342452673096058414 23559900 14 18342450486905308121 23622692 118 17986382511711350703 3004659 81 18334577928411377508 335352 9 18410573993762498172 34797466 226 17346324833603076516 34934 24 18410852140514431679 350125 39 18410009919282135796 3545911 37 18411420604815146143 3680242 22 18262515888602517322 4073 2 18041003985604417226 4214541 1 18410855464845258661 474229 33 18411136952612062134 5104073 3 18408604742699210947 5486654 2 18411704305101919916 59755656 215 18339367375102736574 59755656 520 17312820489643980514 6138700 20 18410013213311068242 9709674 26 18411424981471898967 > <PUBCHEM_SHAPE_MULTIPOLES> 486.03 13.3 2.51 0.6 1.09 0.19 0 -3.54 0.01 -0.16 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1142.307 > <PUBCHEM_SHAPE_VOLUME> 245.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4993 -OEChem-09031415193D 30 31 0 0 0 0 0 0 0999 V2000 5.3314 0.1055 0.0311 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -0.9466 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 1.4132 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 2.5708 -0.4429 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 0.2531 0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.2127 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.9236 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 -2.2366 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 0.1877 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 1.3636 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 -0.0688 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 0.4194 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -3.0276 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 0.2393 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 -0.0940 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9207 0.3943 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 0.1376 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 -2.1290 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 -2.8320 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 -0.2439 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 0.6208 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4014 -3.2104 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -3.9990 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2134 -2.5113 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -0.2938 -2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 0.5763 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2471 2.7167 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 3.3900 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 -0.6038 0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2127 1.1196 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 14 2 0 0 0 0 3 10 2 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 17 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4993 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.41 11 -0.15 12 -0.15 14 0.72 15 -0.15 16 -0.15 17 0.18 2 -0.62 20 0.15 21 0.15 25 0.15 26 0.15 27 0.4 28 0.4 29 0.4 3 -0.62 30 0.4 4 -0.9 5 -0.9 7 0.17 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 13 hydrophobe 1 4 donor 1 5 donor 4 2 3 5 14 cation 6 2 3 6 7 10 14 rings 6 9 11 12 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 17 > <PUBCHEM_CONFORMER_ID> 0000138100000001 > <PUBCHEM_MMFF94_ENERGY> 59.1645 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 11132069 177 18409169904982639037 116883 192 17767961300927280303 12119455 92 17418091022847397190 12236239 1 17385443219752031560 124424 183 17917994984201598818 12500047 106 18341327864385332190 13140716 1 18264779938142829033 13538477 17 17749390420294195194 13581323 91 18333445435276132888 14115302 16 18410019861936084964 14614273 12 18116148875069941573 14993402 34 18113899368436196933 15042514 8 18335707207993973203 15207287 21 17918277549667668230 15279308 132 18343584048928045186 15309172 13 18409738348046251443 15375358 24 17917994997017902882 15669948 3 18262799687209243006 15775835 57 18409728443561704930 16945 1 18113336418698929993 18175812 5 17988359377250422204 18186145 218 18059580148128461913 200 152 15502373434871350824 20028762 73 18056486277956164335 20279233 1 17988932184280317046 20510252 161 18341613659593033056 20600515 1 18340496646057947876 20645476 183 17458345268653227899 20645477 56 18410854391230119792 20645477 70 16988572252060764598 21501502 16 18050851014078843763 23175994 123 17346324799617936736 23402539 116 18412819200822489541 23419403 2 16542359891495745829 23526113 38 17774730753511448918 23557571 272 18197505240965474896 23559900 14 18342461444125989526 2748010 2 18265342715944312231 350125 39 17760655767625153505 366044 4 18411699885322414699 4072396 5 18187912942637139689 43471831 8 18262235500152578203 465052 167 17751663154554240603 474 4 14188706672564840194 69090 78 18272366490237156582 7364860 26 17909827639620648479 77492 1 17385443228305003912 81228 2 18051958514066735227 > <PUBCHEM_SHAPE_MULTIPOLES> 331.8 7.41 2.13 1.02 3.59 1.19 -0.03 -1.31 -0.25 -1.51 0.35 0.68 0.05 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 704.956 > <PUBCHEM_SHAPE_VOLUME> 187 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4976 -OEChem-09031415193D 41 43 0 0 0 0 0 0 0999 V2000 4.6930 -1.5511 0.0999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1033 -0.3919 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -1.2778 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 1.0911 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5424 -0.8081 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3332 -0.9641 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 1.7450 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1969 -0.5834 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -1.8715 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 1.8360 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 -1.4700 1.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 1.0724 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 0.0720 -1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 3.1108 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5155 -1.0438 -0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 3.1927 1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5534 -1.9064 1.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7386 3.8302 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 -1.6953 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -2.3869 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -0.5765 1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -2.3330 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 -1.1650 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5907 0.0764 0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4269 -1.0955 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 -2.9197 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -1.7340 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9282 1.3576 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7617 -1.6586 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 1.4615 -2.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.2862 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 3.6338 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -0.8923 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 3.7468 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0726 -2.4152 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 -1.6919 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 4.8854 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 -2.0379 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -2.2308 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 -3.4488 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6695 -2.1227 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 13 1 0 0 0 0 8 15 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4976 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 9 11 4 12 3 2 15 10 17 8 6 7 13 16 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.9 10 -0.15 11 -0.15 12 -0.18 13 -0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 0.27 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.36 37 0.15 38 0.15 4 -0.14 5 -0.14 7 0.03 8 0.03 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 4 7 10 14 16 18 rings 6 5 8 11 15 17 19 rings 7 2 4 5 7 8 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000137000000001 > <PUBCHEM_MMFF94_ENERGY> 57.1711 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.388 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 14329511037296504662 11045515 52 18408886217976445246 11101153 10 18337686252515885460 12788726 201 17977372850585299626 13134695 92 18341334495466469813 15309172 13 17471563803896245009 16945 1 16015477256734508677 17093844 174 8069155828524113246 17980427 23 17417823803167946233 17980427 26 17697879520304127989 1813 80 18059590086925618694 20600515 1 18117021959837077478 21041028 32 18341622516121149801 21061003 4 18411418414582727027 21304303 282 17252832015948288740 21339142 36 18337948991785265758 23175994 123 18409731759461229315 23419403 2 18263629796659995364 23557571 272 18267307526127830950 23558518 356 17185862905551906235 23559900 14 17750232689799935359 23566358 27 18052253191925998679 2748010 2 17533196786678665815 283562 15 18263930938841022330 3729539 64 17974310990724885012 458136 41 17761502782272657689 4663303 62 18191581067787799039 576247 118 18409439276266743065 59554788 248 16960398670531064053 7364860 26 18194120952416780017 81228 2 18123481470490734930 84936 31 18054220200731085703 9981440 41 17194856966881601126 > <PUBCHEM_SHAPE_MULTIPOLES> 406.61 6.98 4.04 1.63 6.17 4.12 -0.23 -10.32 -0.48 3.22 0.59 -0.84 0.48 1.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 871.026 > <PUBCHEM_SHAPE_VOLUME> 221.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4917 -OEChem-09031415193D 49 52 0 0 0 0 0 0 0999 V2000 -1.4866 -4.8788 0.2745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 0.6694 0.2443 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -0.4644 -0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9844 0.3076 0.5266 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 0.2163 -0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 0.7365 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5931 -0.7416 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -0.3191 -1.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7669 0.5851 1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -0.8923 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 -0.1220 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 0.0140 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1381 0.1605 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 -0.9401 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 1.5494 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5407 -0.8592 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 1.8770 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5955 -2.2119 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9088 2.5985 -0.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -2.0081 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 3.1994 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2775 -3.3497 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 3.9102 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 -3.2482 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 4.2117 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6734 1.6325 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 0.9031 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4716 -1.6758 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 0.0565 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 0.5197 -2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 -1.2261 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 1.5188 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 -0.2131 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6807 -1.7853 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 -1.0513 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9844 0.7618 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8109 -0.9536 0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 -0.8661 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 0.8367 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0515 -0.0015 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0217 -0.6765 2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2950 1.0754 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5747 -2.3614 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 2.4526 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2568 -1.9482 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 3.4553 0.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 4.6938 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1424 -4.1215 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 5.2297 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4917 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 22 29 21 3 31 35 15 18 19 20 17 2 24 10 13 4 6 33 26 30 14 28 7 5 16 11 12 34 23 9 27 8 25 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.18 10 0.27 12 0.37 13 0.27 14 0.1 15 0.1 16 0.1 17 0.1 18 -0.15 19 -0.15 2 -0.2 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 3 -0.81 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 0.27 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 cation 1 4 cation 1 5 cation 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings 6 2 5 14 15 16 17 rings 6 3 4 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000133500000001 > <PUBCHEM_MMFF94_ENERGY> 77.2673 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.556 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18409740538674777465 10319926 262 18341045213004391810 10411042 1 18194970862506088719 10930396 42 18266433546989619840 1100329 8 18337684100363158509 11049842 53 17975161780384859334 11056379 131 18338250309732274558 11135609 187 18047181957264309517 11552529 35 18335411413822813062 12035758 1 18340787987412866097 12107183 9 17902786367678578514 12523318 42 18410575089237712202 12553582 1 18123211231623731199 12596602 18 17894906365447687392 12788726 201 18117296923906754126 12930653 34 18340770343017528246 13140716 1 18267605644614321449 13402501 40 18060134302242594840 13583140 156 17989202642840045366 138480 1 16391560235458601719 14081887 123 18411702084086837059 14178342 30 18335423439636192750 14565420 104 17552092697151124361 14844126 61 18335420205367738851 15042514 8 18409174337462728599 15230672 131 17975705987660747750 15326921 28 17901930960280368748 15927050 60 18051981320881140839 15950262 2 15336617539427403219 17780758 139 18334006220603064134 17844677 252 18410579505049817136 17980427 26 17475503985366044765 20600515 1 18127994068570514495 20642791 105 18187087265555844061 20642791 13 18200881678277101285 21033648 29 18121220866206141988 21650355 55 18338239374835189863 22122407 14 15985112924245810019 22956985 138 17399510616093582779 23522609 53 17750256742102031820 23557571 272 18272101478276189292 23559900 14 18125742105437420134 23845131 108 17905900175934427545 25147074 1 17750249131002953108 283562 15 18268989796420106293 3178227 256 18264229023236274067 3383291 50 18409450323767342475 3882209 13 17335598187258093662 4073 2 18411981331083576298 4409770 3 18261100873420420197 508706 21 18342732988553158496 5364581 5 18199175377811941128 6004065 56 18053376888894732119 653340 110 18410856542893151682 7288768 16 17629497301785808017 9981440 41 18119538639538142385 > <PUBCHEM_SHAPE_MULTIPOLES> 505.26 12.84 5.39 1.11 28.97 0.8 0.07 0.94 -4.49 -9.39 -1.09 1.22 0.05 0.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 1054.681 > <PUBCHEM_SHAPE_VOLUME> 287.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4908 -OEChem-09031415193D 40 41 0 1 0 0 0 0 0999 V2000 -2.5851 -2.8603 -0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 -0.0521 0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 1.4442 -1.7003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 2.1552 0.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 -1.1688 0.7589 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3965 -0.6686 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7125 0.1505 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6566 -1.9312 2.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 -0.1773 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1435 0.6856 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 0.9423 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 -1.4537 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4847 0.7633 -0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -1.6228 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -0.5173 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 1.8931 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 3.1442 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 3.2201 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6646 -3.9466 -0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 -1.8381 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 -1.5244 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5877 -0.0468 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -0.4805 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 0.9956 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 0.8551 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3433 -2.7785 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -2.3290 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -1.2859 2.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2866 1.3339 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 -0.1403 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1369 -2.3059 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -0.6545 -0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 1.8043 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 2.2100 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 0.8513 -2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 4.0283 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 4.1715 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3213 -4.0945 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 -3.8378 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 -4.8539 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 11 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4908 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 35 46 7 40 41 55 37 27 22 8 45 2 42 3 32 10 44 17 14 9 36 18 43 51 34 28 56 12 25 33 47 29 49 31 23 30 38 39 53 50 16 15 11 20 26 21 4 19 52 6 57 48 5 13 54 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.36 10 0.27 11 0.31 12 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.16 19 0.28 2 -0.87 25 0.4 3 -0.99 31 0.15 32 0.15 33 0.15 34 0.36 35 0.36 36 0.15 37 0.15 4 -0.62 5 0.37 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 1 4 acceptor 6 4 11 13 16 17 18 rings 6 9 11 12 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000132C00000001 > <PUBCHEM_MMFF94_ENERGY> 61.8801 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.626 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17979909733275721095 10871710 139 18261120694198995748 10906281 52 18267026047420713521 11640471 11 18041569039922605396 12173636 292 18197202668571505101 12390115 104 17987247629430145161 12553582 1 18195794383482374307 12788726 201 18336537309107985363 13583140 156 16737206155272332769 14251757 5 18340488962287374911 14787075 74 17968101966551740539 14790565 3 18270404858957918881 15342168 16 17168443605252895788 15475509 35 11667779419023899949 15669948 3 18339630166433418283 15842332 3 18115290203754504874 16752209 62 18198319811319599443 16945 1 18198039453123913795 18785283 64 17475806351189886811 20510252 161 18129369428688651057 20642791 35 18267859661179352057 20645476 183 18264486200338168595 20871999 31 18343014514910942143 21421566 26 17986953144654181398 21618674 53 18335427815906992216 22620623 9 17846490465407075847 22907989 373 18339062844435242903 23419403 2 16229165069459876209 235170 7 17632031831286513140 23557571 272 18130515214209749420 23559900 14 17986106302264434638 23598288 3 18407755928423667891 23598291 2 18115857521631676058 23598294 1 18339067225407671955 238078 22 18268432510789758286 266924 1 18187915175836037098 2748010 2 17982986124186768555 2838139 119 16591379070700316317 3071541 12 17118317699018424147 352729 6 18052803759662350083 394222 165 17899695656944483617 458136 41 17768537084316315353 474 4 17748832882600985952 621550 5 17487344982393717954 633830 44 17749116561059527746 7615 1 18042102316100089610 81228 2 18056447713138091779 > <PUBCHEM_SHAPE_MULTIPOLES> 370.2 7.94 4.09 1.17 12.78 1.36 -0.21 -4.31 3.12 -4.29 0.46 1.22 0.34 -2.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 772.818 > <PUBCHEM_SHAPE_VOLUME> 210.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4822 -OEChem-09031415193D 40 43 0 0 0 0 0 0 0999 V2000 2.4441 0.2132 1.5889 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -0.1858 0.8076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -0.1350 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.0553 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9248 -1.4678 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 0.7217 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -1.5021 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 -0.0033 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9301 -1.2254 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 1.3580 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9855 -0.3229 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 -1.2156 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7497 1.5495 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6876 -2.3803 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2022 2.4560 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -2.3596 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 2.8272 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -3.5108 -0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 3.7216 -0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 -3.5021 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 3.9080 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 1.8666 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 1.3919 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3457 -1.6523 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -2.3471 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1186 1.6613 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1219 0.2769 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -2.1930 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 -1.9306 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6838 -0.7377 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 0.6494 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9836 -0.9738 2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 -2.4012 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4936 2.3636 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 -2.3729 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1351 2.9951 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -4.3873 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 4.5540 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -4.3797 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 4.8912 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4822 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.2 10 0.03 11 0.27 12 0.1 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 3 -0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 5 0.14 6 0.27 7 0.27 8 -0.06 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 cation 6 1 8 9 10 12 13 rings 6 10 13 15 17 19 21 rings 6 2 3 4 5 6 7 rings 6 9 12 14 16 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000012D600000001 > <PUBCHEM_MMFF94_ENERGY> 91.5796 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.401 > <PUBCHEM_SHAPE_FINGERPRINT> 108634 29 17116624446241779878 1100329 8 16248004290795578631 11578080 2 16661187170815029334 12553582 1 18339636729243913814 12633257 1 18042111206402720443 12716301 132 17112950991021096050 12788726 201 17399512329980849155 12954195 1 16389594983074015044 13140716 1 18195249042630466481 14022347 108 17829322489040083763 14223421 5 18262237841209921491 14363568 33 18411984654839559456 14790565 3 18337956809069557604 14866123 147 17761765570442833928 14955137 171 18411710897855711138 15309172 13 17904758126480663517 15420108 30 18201422723211380458 15906896 17 17190105349708116022 1601671 61 18411420618196037240 16945 1 18340754996814094540 17357779 13 17836061400012253693 18785283 64 18337399334681610259 19049666 15 17189241704763034542 19591789 44 18265612276797645388 20157964 124 18338513149579019591 20510252 161 17331672453941044702 20739085 24 18412266112499069280 21049683 271 18263101979744601950 21524375 3 17839184356748506877 21731228 192 17977949312627484705 22182313 1 17267764492309204462 2255824 54 18339368577097090471 23419403 2 17896855725831658148 23557571 272 17548976664038801310 23558518 356 17691967481020694230 23559900 14 18410011040168412323 2748010 2 17909235046166544240 3091708 16 9143379808602023540 31174 14 18408046204115012651 3380486 145 18123722332161898606 352729 6 17329975306410063630 3610482 184 16090675107601056492 3729539 64 18121250738288469236 4409770 3 17399235252955509183 458136 41 18193572270260605769 58807428 26 18123184868549985184 6442390 28 17762922243289010491 6786 2 16965826851720755361 7097593 13 18413390930142809331 7364860 26 18411141363374475253 81228 2 17617378385639174060 8809292 202 17332233200692456686 > <PUBCHEM_SHAPE_MULTIPOLES> 431.04 5.82 5.03 1.22 8.44 1.61 -0.22 -1.76 -2.84 -5.51 1.23 0.07 -0.02 0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 935.539 > <PUBCHEM_SHAPE_VOLUME> 235 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4748 -OEChem-09031415193D 53 56 0 0 0 0 0 0 0999 V2000 2.2203 -4.8841 -0.2752 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0903 0.7149 -0.3992 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.8792 -0.1118 -1.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6932 -0.4739 0.6765 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 0.3041 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2057 0.2112 0.6447 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 -0.7072 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 0.7002 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 -0.8705 0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1215 0.5355 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -0.3144 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 -0.1352 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5012 0.1463 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0459 -0.0114 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7551 0.0222 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.9333 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 1.5496 0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 -0.8295 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 1.8993 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -2.2155 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 2.5817 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -1.9665 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 3.2268 -0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -3.3415 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 3.8985 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 -3.2174 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 4.2219 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 0.1176 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 -1.6238 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 0.8286 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9654 1.6195 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9670 -1.0023 1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 -1.7884 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9651 -0.2904 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 1.4513 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 0.5396 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -1.2089 2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 -0.9762 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 0.7390 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4146 -0.7224 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6170 1.0192 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 -0.8985 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 0.8016 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9000 0.9095 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7585 -0.8674 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 -2.3793 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 2.4223 0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -1.8889 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 3.5000 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6675 -0.1716 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 4.6691 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 -4.0810 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 5.2440 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 50 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 26 2 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4748 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 61 105 65 25 42 9 100 38 97 21 108 112 35 72 66 45 98 24 49 30 91 103 80 54 67 85 19 37 59 39 87 22 17 50 88 14 83 71 111 7 51 93 41 110 20 104 76 107 47 84 99 69 90 32 102 52 8 96 56 13 57 63 73 62 101 33 68 64 74 60 31 53 29 40 27 5 16 78 86 6 43 46 81 44 106 94 2 4 48 28 109 79 82 26 23 36 92 55 15 10 11 58 70 95 12 75 77 18 34 89 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 0.27 11 0.27 13 0.27 14 0.37 15 0.28 16 0.1 17 0.1 18 0.1 19 0.1 2 -0.2 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 3 -0.68 4 -0.81 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.4 51 0.15 52 0.15 53 0.15 6 -0.57 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 1 6 cation 6 16 18 20 22 24 26 rings 6 17 19 21 23 25 27 rings 6 2 6 16 17 18 19 rings 6 4 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000128C00000001 > <PUBCHEM_MMFF94_ENERGY> 79.4894 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.704 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18194682554368278886 10693767 8 18059024891411443630 11135609 127 18269265923476984713 11135609 149 18122883366404517614 11719270 70 18339357569797875264 12107183 9 17983306924111590329 12730499 353 18263652916447759800 13533116 47 18342736326001151873 1361 2 18411980256297487855 13773456 30 18338232803282091090 13911987 19 18191333575278241110 14117953 113 18411707595658714116 15183329 4 18411420592621522897 15483637 11 18123190374783188527 15484559 13 18340777017955732790 15950262 2 15215867214139265006 16989378 47 17487365714606927806 17844677 252 18411706452712473657 17899979 129 18337398256687887356 19311894 1 17761207713820024153 20157964 124 18410574015601486989 20642791 105 17694500743574677656 20645477 70 18408890641845585930 21033648 29 17386568106152490569 21304303 282 16979532346514545488 221357 26 18335419041378866589 22289505 5 18333731329753546808 23522609 53 17774463650065303097 23559900 14 18410011048404938995 25147074 1 17774174417986836921 255183 451 18128543660949344742 3004659 81 18131064909899753115 34797466 226 18333445457320603537 3882209 13 17395555213450728354 44317340 157 18341050830647204065 46194498 28 18334853913729067085 5309563 4 18196376918591907358 59682541 52 18411411800823344637 6025842 7 18412263960541157502 9658208 31 16950288442218109931 > <PUBCHEM_SHAPE_MULTIPOLES> 540.55 16.96 5.06 1.16 46.31 0.64 0.22 1.4 -6.67 -11.38 -1.13 1 0.12 0.82 > <PUBCHEM_SHAPE_SELFOVERLAP> 1123.15 > <PUBCHEM_SHAPE_VOLUME> 308.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4746 -OEChem-09031415193D 55 57 0 1 0 0 0 0 0999 V2000 -2.6167 -0.7223 1.1045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -0.2900 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 -0.7758 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 1.2188 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -1.0027 -0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -0.4370 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 -2.2757 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 1.5785 -1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 1.9589 1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1022 -0.4912 -0.2511 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4349 -1.3494 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -2.7540 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 3.0755 -1.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 3.3330 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2053 -1.9221 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 3.9513 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -1.1913 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 -0.7506 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -0.2370 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -0.9170 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -0.4998 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.3241 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 1.5880 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -2.0714 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 -0.9750 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 0.4976 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -0.4524 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 -2.8494 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 -2.5295 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 1.5417 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 1.0533 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5865 2.1003 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 1.4358 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 0.5779 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -2.1811 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -0.8053 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 -2.7341 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -3.8044 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 3.3936 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 3.2609 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 4.0002 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 3.2311 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6497 -1.0995 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 -2.5393 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 4.0924 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 4.9477 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6217 -0.9683 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -2.2805 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -0.2375 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 0.3011 -1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0672 -1.3339 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0201 0.8515 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 -0.4450 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0062 -1.9857 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9387 -0.4967 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4746 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 4 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.9 10 0.27 19 0.27 49 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 1 10 17 18 19 20 rings 6 3 6 7 11 12 15 rings 6 4 8 9 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000128A00000001 > <PUBCHEM_MMFF94_ENERGY> 59.4543 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 16962717476003284089 104564 63 18121783828795551127 11265709 11 18340209596487512702 11578080 2 18057304133527072064 11582403 64 15263948925730027608 121448 382 7852985240161989123 12553582 1 18411699842140944955 12643181 29 16540458316608032774 12707595 3 18408322181280721147 12788726 201 17902225611720072850 13009979 54 17846508040856473155 13134695 92 18409446990228466893 13140716 1 17906449179611664776 13149001 5 18191042276846686786 13533116 47 18265622155634318099 13681431 1 18340777017275009884 13911987 19 17824856496790234710 13955234 65 18194127541160330569 14181834 199 18200592617438300461 14347329 18 16228837119175027245 14347332 77 18053394202118866510 14468879 13 14421838407592374006 14955137 171 18056790704551672315 17357779 13 18268974424093454613 17980427 23 17346594175566051769 1813 80 18271535203633075830 18222031 100 18131063805739853735 18785283 64 18044381766380456808 19078846 21 18341620256984059283 20097449 115 18411136905103405048 20369508 70 18409725179613620803 20600515 1 17917716790253199110 20671657 1 18267871760133723871 20671657 53 18411979144122199035 21041028 32 18338245872946927705 21524375 3 17620465152859919009 21641784 216 18043550334501602692 22112679 90 18054536658459320824 22182313 1 18190717834959008053 2255824 54 18340769363617109479 22849341 161 18128277643548849899 23175994 123 18261398810679936263 23402539 116 18339083666468854974 23419403 2 17556821846568539688 23526113 38 17458637721629508123 23557571 272 18196933271697010454 23558518 356 17762330718702592590 23559900 14 17677055763007664887 23598288 3 17761483704123329050 23598291 2 18202567306415657055 283562 15 18118686517953120138 3091708 16 9357031423617775000 312423 11 17987525969428551067 314173 85 18270961233041693806 352729 6 17331106205363335598 4409770 3 17760077424403325021 474 4 18051122889656253681 5895379 119 16199056957952143921 6049 1 17894627097999413559 6442390 28 17183369728681265571 70251023 43 18269008492238750614 7164475 11 18047756997107030934 7364860 26 18270962482628899829 7471813 234 18202277013955652529 7495541 125 18115036298162447347 7615 1 17703512207368017627 81228 2 18050013190339385536 9981440 41 17478316995539261225 > <PUBCHEM_SHAPE_MULTIPOLES> 406.61 7.49 4.04 1.42 7.57 4.76 0.12 -7.07 0.45 -3.94 -0.21 0.19 0.16 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 823.117 > <PUBCHEM_SHAPE_VOLUME> 231.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4735 -OEChem-09031415193D 49 50 0 0 0 0 0 0 0999 V2000 3.6669 1.6417 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 1.6313 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1993 -1.3605 1.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5761 -2.5251 -0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5360 -2.4390 -0.6569 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1446 -1.2890 1.2908 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 1.0239 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 1.6400 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 1.6515 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 1.0519 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 1.0158 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 0.8679 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 0.8631 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 -0.1033 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6903 1.0920 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6852 1.0535 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 -0.1459 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 -0.7038 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0948 -0.6972 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 -0.8891 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8409 0.3118 1.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 0.2675 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1981 -0.9260 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2910 -1.5225 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2947 -1.5104 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.1670 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 -0.0571 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 2.7267 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 1.4893 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 1.5455 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 2.7308 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5009 -0.0329 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 1.2492 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4895 -0.0592 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 1.1646 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 -0.2599 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 1.8769 1.7254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 1.8090 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -0.3374 -1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 -1.6322 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5181 0.5165 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 0.4532 1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3506 -1.6922 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0307 -1.9406 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0890 -0.6835 2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4197 -3.0806 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9803 -2.7613 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4185 -2.9056 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9196 -1.9558 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 24 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 25 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 24 2 0 0 0 0 5 48 1 0 0 0 0 6 25 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 16 38 1 0 0 0 0 17 23 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4735 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 22 77 33 54 73 2 58 3 10 47 51 68 53 79 19 13 50 4 32 45 16 28 43 15 11 56 57 44 63 60 71 48 17 26 18 23 80 39 42 66 30 7 29 67 21 12 40 46 5 52 36 38 64 6 25 74 69 20 37 72 24 34 35 76 61 14 31 41 62 59 27 75 8 55 70 65 78 9 49 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.36 10 0.28 11 0.28 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.41 25 0.41 3 -0.85 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.85 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.4 47 0.4 48 0.4 49 0.4 5 -0.85 6 -0.85 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 3 3 5 24 cation 3 4 6 25 cation 6 12 14 16 18 20 22 rings 6 13 15 17 19 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000127F00000001 > <PUBCHEM_MMFF94_ENERGY> 83.3476 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.832 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16128660768986387053 10299344 5 18411422821071375853 10533779 47 16056327129353678542 10625338 86 13398636022031123675 11386260 185 15213028176047386246 11409948 41 14924494232366666720 11456790 92 16917350333371318328 11578821 258 10303823064525506115 11607047 74 18115878559283930028 11638347 137 18202003226906968218 11991303 11 15502382274172406147 13627175 4 18187072953970940002 13668630 136 18040994046554085309 14251757 52 10231755583107787204 150020 25 13695873640033528637 15183329 4 17095242518605258920 15461852 350 13479135722909274921 15510794 2 18335696139546577949 155225 1 10592044656792973731 15690457 1 18261109673528698024 15706992 2 12607404433510801900 15716309 27 18343021116650547125 1754908 1 17489867154566922947 1754911 235 11241970373860080866 1768 4 10159704621111333239 1818759 1 18113341916315117235 18335252 114 12396302544038981422 2026 5 18187925045280720579 21130990 3 18341899529376420022 21150785 3 13912328967151362236 23576562 1 12974468707021841423 246663 6 18040718052287856064 24771293 8 11815892353588285449 3178227 256 16845573127968399288 33532 11 18408603660404179910 3383291 50 18408887364917999011 3711267 37 10591769822179230947 406291 66 18333731316551945484 5758199 1 11671785966327823189 5937810 71 11674866772466206295 59682541 35 18060413625925350312 636775 72 10807942557412124411 68570916 9 17131258203062993172 9953998 17 16415480472199229733 9962374 69 18334292111128084276 > <PUBCHEM_SHAPE_MULTIPOLES> 482.83 36.57 2.11 1.16 0.13 0.72 -0.16 27.45 -8.84 -0.09 0.14 0.07 0.09 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1006.659 > <PUBCHEM_SHAPE_VOLUME> 274.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4621 -OEChem-09031415193D 75 76 0 0 0 0 0 0 0999 V2000 -3.3646 -0.8803 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -1.5969 1.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5015 -5.4271 1.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 0.3710 -0.9517 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -2.3297 -0.5837 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 -2.6333 0.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4414 1.3285 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -1.1689 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9277 2.0549 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -1.1507 0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7180 0.5523 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 2.3180 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 -1.1810 -2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0148 0.0952 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -1.5919 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 -3.2193 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -0.6828 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -2.3065 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 2.8756 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9036 0.0285 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9872 0.5902 -2.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 -3.5189 -1.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 -3.6718 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4204 2.2878 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 -0.0407 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7566 4.2203 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 1.1858 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -4.4438 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 3.0446 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9671 1.0471 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 4.9770 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4591 2.2737 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 4.3890 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 2.2042 0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 2.7278 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 1.3624 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -1.1983 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 -2.0732 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5985 -0.0953 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 -0.0788 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5367 1.2430 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2711 1.8434 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 3.0521 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 2.9127 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 -1.2915 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -0.2345 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -1.9682 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 0.9825 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 0.0318 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 0.3178 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 -0.9598 -1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -2.0299 -1.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0894 -4.1753 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 -3.3986 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 0.4935 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -0.1406 -2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 1.5551 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 -3.4110 -2.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -4.4020 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -3.7056 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5395 -4.3574 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 -3.2533 0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 1.2461 1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 -0.9371 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 4.6924 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 1.2528 1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -4.9626 1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 -3.7772 2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 2.5908 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8944 0.9928 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6633 6.0242 -0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2127 3.1741 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 4.9786 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3294 3.0511 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 -5.8952 2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 28 1 0 0 0 0 3 75 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 20 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 18 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 19 24 2 0 0 0 0 19 26 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 28 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 29 1 0 0 0 0 24 63 1 0 0 0 0 25 30 1 0 0 0 0 25 64 1 0 0 0 0 26 31 2 0 0 0 0 26 65 1 0 0 0 0 27 32 2 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 33 2 0 0 0 0 29 69 1 0 0 0 0 30 34 2 0 0 0 0 30 70 1 0 0 0 0 31 33 1 0 0 0 0 31 71 1 0 0 0 0 32 34 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4621 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 13 92 69 61 94 33 16 95 70 74 34 59 83 31 72 29 51 25 18 66 37 55 5 82 15 62 86 88 89 96 11 90 35 58 41 97 43 38 27 10 8 47 46 79 63 4 22 76 80 24 19 54 42 26 65 85 57 56 73 45 64 21 93 68 60 78 48 23 91 44 75 52 17 12 84 30 77 71 49 14 53 81 6 67 32 36 40 50 1 39 87 7 9 20 28 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.57 10 0.14 15 0.33 16 0.33 17 0.57 18 0.57 19 -0.14 2 -0.57 20 -0.14 21 0.3 22 0.3 23 0.27 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.66 5 -0.66 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 69 0.15 7 0.3 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 8 0.3 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 6 cation 3 7 11 12 hydrophobe 3 8 13 14 hydrophobe 6 19 24 26 29 31 33 rings 6 20 25 27 30 32 34 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000120D00000003 > <PUBCHEM_MMFF94_ENERGY> 122.6954 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.671 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 18056735703132258728 10675989 125 17905033764802761821 10871710 139 18198898120387515605 12107183 9 18189601762765845434 13402501 40 18343861139001784968 13561361 72 18341322397098148096 14092694 8 17273401778191312615 14394314 77 18342181008300373473 14765038 42 17916320358925477401 14840074 17 17917986179039237661 15001296 14 18049439249612581017 15320467 1 18412543215263109880 15776043 110 17825100420968519490 16067690 210 18262503905870537152 16112460 7 17915190017748124688 16992787 43 18340199675862918485 19611394 137 18117566343121814339 20764821 26 18194689382490612260 21033648 144 18200607929118686182 21033648 29 18115029593770856455 21344244 246 16973066174377129687 21795232 40 18188473765986586885 22956985 138 16530610630316917115 325973 47 18196929092419979520 437795 96 18269265923566324448 46194498 28 17487905510122715326 463206 1 18341613741419360520 50150288 127 16126992697808384032 550186 7 18272657874362464982 5776283 40 18053404114691979846 6036956 94 18408325466715120276 6371009 1 18051110524540146274 6608658 132 18200577194305790782 7288768 16 18260268508157360771 9981440 41 18117566115772760555 > <PUBCHEM_SHAPE_MULTIPOLES> 667.15 13.79 7.08 1.47 18.66 1.75 0.48 -7.36 0.63 -6.84 -2.58 -0.52 0.68 2.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 1373.335 > <PUBCHEM_SHAPE_VOLUME> 383.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4583 -OEChem-09031415193D 46 49 0 1 0 0 0 0 0999 V2000 -1.6951 -2.9042 0.0812 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 1.7712 -0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -2.4092 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 -1.2858 0.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 0.6585 -0.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 -0.3460 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 1.3819 -0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5700 -0.1483 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5162 -0.8102 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 -0.2962 -1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 2.7213 0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3383 -0.5598 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 0.3039 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 0.5143 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8482 -0.0590 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 0.4392 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 2.7283 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 -1.0212 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.8647 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 1.1325 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 -2.1007 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 3.1440 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8785 -1.2713 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8639 0.5268 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -0.0805 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -0.1651 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 -1.8875 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 -0.6429 2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 0.2250 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 -1.3179 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 3.4427 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 -0.5000 2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6637 0.9902 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 1.5040 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 0.3706 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 3.7140 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 2.5231 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 2.0425 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -3.1261 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1341 3.1737 1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7058 4.1433 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 2.4530 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 1.5935 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4822 0.0649 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4177 0.4290 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5993 -1.3780 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 23 2 0 0 0 0 4 26 1 0 0 0 0 4 46 1 0 0 0 0 5 26 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 20 25 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4583 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 3 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.19 10 0.37 11 0.37 12 0.1 13 0.1 14 0.08 15 0.27 16 0.27 17 0.28 18 0.09 19 0.19 2 -0.36 20 -0.05 21 -0.15 23 0.47 24 0.27 25 0.03 26 0.71 3 -0.57 38 0.15 39 0.15 4 -0.65 46 0.5 5 -0.57 6 -0.84 7 -0.57 8 -0.81 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 2 acceptor 1 25 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 cation 3 4 5 26 anion 6 12 13 14 18 19 21 rings 6 2 7 11 13 14 17 rings 6 6 8 9 10 15 16 rings 6 7 13 18 20 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000011E700000001 > <PUBCHEM_MMFF94_ENERGY> 89.0159 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.454 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18122626042039870686 10688039 33 18040998397361374108 10906281 52 18341630208286056134 10967382 1 18410292514833899582 1100329 8 18339080500898265522 11421498 54 13334723614178794797 11578080 2 17129563898778542306 11646440 116 18343587347415332753 12011746 2 18411140233740073668 12035758 1 18336818775235766024 12166972 35 18131067186474877113 12236239 1 17775565347472144639 12516196 113 18272087201593815904 12553582 1 18411130351405310874 12760667 363 18340484466042028766 12788726 201 18335980862098469136 12838862 33 18338218441196464868 13140716 1 18267304429060459682 13402501 40 18260827077671252285 13862211 1 18410851053771583334 13899415 154 18342747329390794800 14170010 4 18412542128741352849 14178342 30 17690833888394901225 14347332 77 17983582905920016310 14464042 87 18131356271838295569 14790565 3 18410301276298593324 14849402 71 18341057423190668049 15081414 286 18341058436395968734 15099037 51 18409729581759582791 15196674 1 18337673147473665878 15475509 8 17844273781415028484 15527383 91 18412545418443779761 15927050 60 17765996482538688996 1601671 61 18411419513904008938 16087824 20 18337392626412926325 16945 1 18411417358083737868 17492 89 17976535019079671010 17980427 23 17417823841511623265 17980427 26 17557122206475116292 18681886 176 17988634238246743347 19141452 34 18272368706540534230 19591789 44 18266178335732278485 20510252 161 18268991986594392952 20642791 105 18118953695157736456 20642791 178 17898581031880946764 20832881 197 18341891896153625657 21029758 11 18342453733947763936 21033648 29 18041543815817429797 21033650 10 15911673235486047235 21236236 1 18339080372234278549 21267235 1 18336831884394084574 21279426 13 18191302668034098501 21285901 2 18341337678190172134 21641784 216 18115324280109674740 21792934 111 18338504267080626352 21792961 116 17968093071790514574 221357 26 18409440363584812525 23184049 59 18411986879405615879 2334 1 17762053646240757988 23352939 185 18273216378655716392 23402539 116 18343295972491616239 23557571 272 18201447918085404324 23559900 14 18270675502010758504 23569914 2 15578895187836089284 23569943 247 17629500595773068606 3004659 81 18113618959413345798 3178227 256 18335432265978414115 335352 9 18410575106385939638 345986 75 18130218238384773256 34934 24 18409726287920989486 350125 39 18409730634417518989 4340502 62 16443064984866435626 5104073 3 18265892634893105146 59755656 215 18338804416707203654 6328613 192 18339370772058162704 > <PUBCHEM_SHAPE_MULTIPOLES> 489.37 12.21 2.83 0.96 6.3 1.07 -0.1 -1.27 0.18 -1.72 -0.41 0.77 0.29 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 1072.596 > <PUBCHEM_SHAPE_VOLUME> 265.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4543 -OEChem-09031415193D 41 43 0 0 0 0 0 0 0999 V2000 4.5685 -1.6438 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 0.9950 -1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 1.3405 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -0.1934 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 1.8689 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 -0.3940 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 -0.8273 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 1.0201 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -1.3179 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 -0.6570 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 3.2101 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 -1.8896 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 1.5253 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -0.9888 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 -1.7185 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 3.7023 0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -1.9904 -0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.3345 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 2.8613 1.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3894 -2.5684 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7038 0.8074 -2.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 1.8730 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 2.1008 -2.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2191 0.4750 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -2.3753 0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5466 -0.1782 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 3.8824 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -2.3813 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 0.8925 2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -1.0267 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 0.0037 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -3.0032 0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 -1.9819 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 -2.0540 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 4.7432 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6298 -3.1550 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9099 3.2468 2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -1.6695 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2862 -3.5960 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 -2.2835 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1327 -2.5369 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4543 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 18 15 19 20 12 17 13 5 3 8 4 16 2 14 10 6 9 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 -0.15 16 -0.15 17 0.27 18 -0.15 19 -0.15 2 0.14 20 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.14 34 0.15 35 0.15 36 0.15 37 0.15 38 0.36 4 -0.14 5 -0.14 6 -0.06 7 0.03 8 0.03 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 4 7 10 12 15 18 rings 6 5 8 11 13 16 19 rings 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000011BF00000001 > <PUBCHEM_MMFF94_ENERGY> 63.6734 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.386 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18267591195490295665 11680986 33 18189330354827868315 12788726 201 17978783506966382810 12839892 36 17330265585679568715 13027679 85 18338233761033553973 13533116 47 18197220463475821195 14790565 3 17688869731100029652 16945 1 16956154452569152905 17980427 23 17131564846927340929 17980427 26 17485360406665694872 1813 80 17917446310339869502 20028762 73 16395229979633636175 20600515 1 18264794106428029486 21339142 36 18339360747588195470 22182313 1 18263340620759423949 22907989 373 18122919637814678694 23175994 123 18341896268519958055 23419403 2 18340753918999089652 23557571 272 18196940968135980470 23558518 356 17114935600745561115 23559900 14 18189048854049809423 23566358 27 18125154098471103287 238078 22 18263929851986962158 2748010 2 17969203707399314023 283562 15 18264778653774183706 3729539 64 18049465900459991236 458136 41 17834968842084164225 4663303 62 18267015240438412771 57262259 84 18268155249471279750 59554788 248 17469009595029196661 6442390 28 16972244842883624411 7364860 26 18194401319239161289 81228 2 17982453698307392376 84936 31 18058161924199632406 > <PUBCHEM_SHAPE_MULTIPOLES> 406.61 7.01 4.17 1.44 3.77 2.78 -0.12 -9.43 -1.48 3.44 0.44 -0.11 0.62 2.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 873.036 > <PUBCHEM_SHAPE_VOLUME> 222.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4539 -OEChem-09031415193D 41 43 0 0 0 0 0 0 0999 V2000 -2.1109 -2.6635 -0.3503 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 -2.2970 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -1.1914 -0.6774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 0.5750 0.7183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 -0.0884 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8499 0.5568 0.2392 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 1.5161 0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -0.7432 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 1.2032 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 -0.7768 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 1.1010 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 -0.3487 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 0.4821 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7988 0.7042 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -0.8505 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 -1.6502 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 -1.9057 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.8864 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 -1.1540 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8903 1.2068 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 -0.0124 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 3.5996 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8738 -0.1493 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 -0.1908 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 -1.7711 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0298 1.5248 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 1.9684 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 -1.4607 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9702 -1.1676 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4386 2.0975 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1859 0.4742 -1.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8274 0.4956 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 1.7067 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -2.9289 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 2.9583 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 3.4434 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5212 2.0821 0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 3.6116 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 3.1146 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 4.6367 -0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 -1.3155 -0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 2 0 0 0 0 3 23 1 0 0 0 0 3 41 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 34 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4539 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.19 10 0.27 11 0.27 12 0.1 13 0.1 14 -0.15 15 0.09 16 0.19 17 -0.15 18 0.37 19 0.47 2 -0.57 20 -0.05 21 0.03 23 0.71 3 -0.65 32 0.36 33 0.15 34 0.15 37 0.15 4 -0.57 41 0.5 5 -0.84 6 -0.9 7 -0.57 8 0.37 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 21 anion 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 7 cation 3 3 4 23 anion 6 12 13 14 15 16 17 rings 6 5 6 8 9 10 11 rings 6 7 13 15 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000011BB00000001 > <PUBCHEM_MMFF94_ENERGY> 72.0128 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.319 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18335133241776037424 10366900 7 17458341966303003155 10688039 33 18113618941490016204 10967382 1 18411981338771300942 1100329 8 18339924934397012304 11578080 2 16915081065773075106 11646440 116 18273218603211412033 12011746 2 18411982429576845892 12035758 1 18409724079911933552 12166972 35 18130506422522724425 12293681 4 18040443187007546681 12403259 415 18408597063814889885 12507557 5 18411421722123958289 12553582 1 18337941342675241410 12788726 201 18261673650159008992 12838862 33 18340466920905523864 13140716 1 18196371648139092248 13402501 40 18335135354757749341 13533116 47 17060342877685197534 13583140 156 18041002860423095627 13862211 1 18412539890731166538 14170010 4 18413387640145307801 14341114 176 18410018758066420361 14790565 3 18339367370301658952 15081414 286 18342464711910552780 15099037 51 18411699893748507213 15131766 46 14403459994242429530 15196674 1 18340767156146188162 1601671 61 18410573981083473576 17349148 13 17704077295824859683 18785283 64 18117565234545244332 19141452 34 18273212032022250958 19591789 44 18266177236210094719 200 152 17917707985875775065 20642791 178 18117845632133919244 21033648 29 18130490969077516769 21267235 1 18340778057105722142 21279426 13 18195528090871449444 21285901 2 18270687442035295828 21421861 104 17969491607715938250 21641784 216 18043267772714329420 21709351 56 18410567414616340797 221357 26 18410849924569893525 23227448 37 18340767152088844951 23366157 5 17826226586862432004 23402539 116 18272643545734399527 23558518 356 17902506326487688778 23559900 14 18343014540480409329 3004659 81 18187086118773494174 335352 9 18412544323205689366 34934 24 18411692188978442538 350125 39 18267026244361117299 3545911 37 18342459248443217898 4340502 62 17022624152320584642 5104073 3 18268425909504153058 59755656 215 18339365154784161502 7495541 125 18040723609796117721 7832392 63 18340761641281631566 9709674 26 18265616678854663899 9981440 41 17186152613954803736 9999458 23 18186802525454441797 > <PUBCHEM_SHAPE_MULTIPOLES> 433.5 11.36 2.84 0.8 4 1.67 -0.01 -0.79 -0.74 -0.97 0.52 0.25 0.12 0.78 > <PUBCHEM_SHAPE_SELFOVERLAP> 934.79 > <PUBCHEM_SHAPE_VOLUME> 238.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4477 -OEChem-09031415193D 29 30 0 0 0 0 0 0 0999 V2000 -1.2079 2.7969 0.6947 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 2.8903 -0.6560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -2.6467 0.6113 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -1.9799 -0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 -1.2380 -0.3545 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0191 0.8972 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 0.1977 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 -0.1311 -0.0821 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1603 0.1414 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -0.4380 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 -0.8288 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9223 1.2696 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 -1.0755 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5463 -1.3587 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9232 -0.0382 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 0.8759 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3133 1.1796 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1418 -1.1657 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 -0.9655 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 1.2691 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 0.3484 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6101 1.1055 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 -2.0009 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 1.6074 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 2.0704 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 -2.1308 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 -1.6777 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2865 0.6407 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -2.7661 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 14 19 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 28 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > <PUBCHEM_COMPOUND_CID> 4477 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 13 12 7 3 14 6 1 11 10 5 15 9 8 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 0.09 11 0.54 12 0.18 13 -0.15 14 0.08 15 0.13 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.15 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.53 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 10 14 16 19 20 21 rings 6 9 12 13 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 7 > <PUBCHEM_CONFORMER_ID> 0000117D00000004 > <PUBCHEM_MMFF94_ENERGY> 69.4839 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.675 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18334572451547704191 10366900 7 17603878754315409176 10595046 47 18410855477592932549 10670039 82 18340504283195557244 10906281 52 18201175294957130097 11578080 2 13480576103530146228 12107183 9 17617940236117852506 12166972 35 18113621192089763812 12236239 1 18409166614800320047 12403260 363 18338234865029877808 12788726 201 17846509114213409393 13167823 11 18411135809955666994 13533116 47 17241036622661695306 14341114 176 18409172077977829346 14528608 73 18411984697488526204 14787075 74 18410291441171041051 14790565 3 18342463629790050809 15196674 1 18411700959037741445 15342168 16 17896606274690451004 15442244 35 18194119604245558938 15927050 60 17409363322758381533 17492 89 18268429018981872818 17834072 33 18410291427869485695 17844677 252 18337397041105900420 18681886 176 18343579634519173562 19489759 90 15791446016066792101 200 152 18411133624096530951 20645477 70 18410293567190928262 20715895 44 17905885877708970837 21033648 29 16588292899899334413 21065198 48 18338518530344833970 21267235 1 18411989031184497550 21652331 79 18411982464079294636 21792934 111 18341601582767352793 23352939 185 18060423538230393777 23402539 116 18272363166528269783 23522609 53 17986416519025283513 23557571 272 17775012245283010764 23558518 356 17981337698484809225 23559900 14 18411132545764353778 239999 70 18342182137849852910 245318 6 17172100748452515060 26918003 58 18040999544291442427 3004659 81 18407759222958372176 34797466 226 15482670233936110505 350125 39 18410572873425146340 3545911 37 18407761434819128294 4073 2 17895481426517949739 4214541 1 18338234856054970536 4325135 7 18412825789365657485 4340502 62 17458063784970440962 474 4 17968382355154971316 474229 33 18342457045341396391 5104073 3 18339364063197206929 5283173 99 18115297866081850781 5374978 207 18411976949351524562 542803 24 18260266352046497471 59755656 215 18341620283023336990 67856867 119 18409442605446776112 7495541 125 17988918998255841603 8272917 22 18409450267747923702 9709674 26 18339086981977989514 > <PUBCHEM_SHAPE_MULTIPOLES> 402.47 13.28 2.57 0.72 6.82 0.98 -0.01 1.06 0.58 -2.16 -0.13 -0.2 0.09 -1.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 855.339 > <PUBCHEM_SHAPE_VOLUME> 226.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4472 -OEChem-09031415193D 40 41 0 0 0 0 0 0 0999 V2000 -1.9449 0.7227 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -0.5399 1.9592 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 1.6620 0.1334 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 1.3254 0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 0.9719 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 -0.8637 -0.9873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 1.5139 0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4321 1.0610 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 1.5142 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 1.2452 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 0.2003 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 -0.9072 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 0.1043 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5223 -2.1280 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6739 -1.1166 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 0.0274 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4041 -2.2327 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 -0.2841 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -0.7318 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -0.1158 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0472 -1.0085 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1483 -0.4200 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 2.5902 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 0.9891 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 1.5853 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3851 -0.0122 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3639 1.6201 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 2.3472 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2775 2.0692 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 2.3241 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2289 -0.8388 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2775 0.9666 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0254 1.4856 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 -2.9968 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3602 -1.1985 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8809 -3.1833 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7966 -0.8656 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 0.2049 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9182 -1.3642 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3046 -0.3184 -2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 30 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 21 2 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4472 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 396 406 394 16 410 63 268 164 411 54 47 329 330 414 134 13 378 62 353 389 237 257 297 143 133 431 19 266 188 294 393 340 417 175 432 126 65 18 195 144 386 99 203 235 14 91 261 176 405 153 293 124 364 87 192 137 75 45 420 216 8 419 159 150 284 271 110 422 145 281 412 74 158 372 95 106 259 367 242 187 427 434 231 81 84 196 3 33 310 178 295 243 104 288 200 379 21 296 6 107 169 23 49 433 78 423 228 384 88 5 395 155 2 302 402 29 274 363 245 58 118 116 418 156 277 219 102 387 27 83 120 218 375 140 262 35 172 286 7 390 287 428 342 208 11 269 241 103 244 52 350 256 71 381 160 173 426 15 247 70 40 26 132 403 226 152 202 112 251 409 312 170 371 9 210 34 191 189 43 57 151 41 382 429 73 117 12 108 301 365 101 300 105 332 201 424 352 408 77 348 50 229 177 246 324 341 207 199 292 254 309 331 399 354 214 376 263 157 168 415 39 283 225 380 204 82 289 109 68 121 46 370 407 44 127 236 317 385 368 32 250 85 349 303 190 233 270 305 377 61 248 55 326 181 298 17 198 180 366 362 69 60 86 323 327 206 98 97 325 122 351 230 339 224 38 90 28 347 255 37 115 162 163 223 113 267 320 240 25 24 111 358 369 328 92 59 400 147 313 249 359 76 197 67 142 265 234 232 333 100 227 316 280 22 279 30 285 421 209 31 373 185 304 174 10 282 131 290 193 4 166 322 264 404 217 238 20 66 275 136 171 361 56 89 413 306 318 205 51 179 53 253 336 314 391 212 278 64 346 260 392 252 36 401 272 315 119 430 148 128 239 125 308 335 94 273 141 165 343 72 356 416 154 211 186 222 194 355 135 388 114 307 357 345 220 435 319 321 398 360 213 338 397 383 123 139 183 337 146 130 258 374 129 80 344 167 182 161 48 276 299 311 291 138 149 184 79 425 96 42 93 215 221 334 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 0.57 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.16 22 0.16 29 0.37 3 -0.73 30 0.36 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.64 40 0.15 5 -0.42 6 -0.62 7 0.06 8 0.27 9 0.44 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 acceptor 6 11 12 13 14 15 17 rings 6 6 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 6 > <PUBCHEM_CONFORMER_ID> 0000117800000001 > <PUBCHEM_MMFF94_ENERGY> 44.7785 > <PUBCHEM_FEATURE_SELFOVERLAP> 42.082 > <PUBCHEM_SHAPE_FINGERPRINT> 10087517 78 10159703486749778667 10299344 5 18113340795059608033 10693767 8 17388252348409937610 11524674 6 17274821368199245487 11646440 116 17060621092596601122 11963148 33 18410004412813276974 13167372 99 11600003258654502202 13668630 136 18408888400183724758 13673619 4 18411416228650257585 13685833 64 17989768887001695016 13690498 29 18040148514218834045 14123256 34 18341897402306687857 14251764 18 13110955431557545345 14251764 30 18342174453583323032 14344974 204 17915738872178504687 14347424 109 12031790237269399686 14556957 393 16298394517579911741 14598715 104 11025798742497021358 14729087 3 8718825379642740422 14767858 380 17240203231212363272 15003188 100 14923952266921904406 15183329 4 16587740940830539770 15348495 7 16415189135339524563 15352257 5 18271810103194477102 15461852 350 11169923787897289945 15876981 60 17458631060468074805 16079462 125 12324242771577161964 17780758 139 17846781806815195993 18927931 339 18410289221226837117 20281389 69 9079117765111650989 20621476 21 18201723972091012647 21130935 74 13182729343522791396 21150785 3 15574716915191702089 21196832 93 16951422081503396339 21315759 40 18041278769227302050 21623969 137 17132117931351439094 21774942 28 11458689609000301534 220451 1 18040995090600533409 2303208 19 18131346406055712768 23081809 10 17095801023526270888 23424782 7 18335139838772106552 23522609 53 17970374562212821500 2748736 6 9223230745421485331 2767999 5 9223232944549904451 312425 54 15769770277621736662 351380 3 18334571356684120865 3663271 9 13829838141246608548 445580 167 17385731326337673788 465052 167 18273216404699852476 5104073 3 14548436081713925742 54076057 127 17774160244827303648 543368 44 8430325641187256055 57307002 103 17774153660204608632 636775 8 18272099279759251582 8863177 126 18272082859228788587 9995097 26 18131641076247740278 999808 66 17988926660503949198 > <PUBCHEM_SHAPE_MULTIPOLES> 421.09 23.86 1.86 1.39 9.81 0.26 0.05 13.64 0.87 -3.24 0.04 1.1 0.23 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 881.023 > <PUBCHEM_SHAPE_VOLUME> 235.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4189 -OEChem-09031415193D 39 41 0 1 0 0 0 0 0999 V2000 -2.6934 0.0757 -2.6928 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7330 3.8524 0.5550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 2.7721 1.1594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 1.9490 0.2919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -0.5234 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 -3.2719 0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -5.2241 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1786 -0.9279 -0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5337 -2.0832 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 0.2743 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 0.4890 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 0.7806 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 0.8509 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9885 0.8755 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 -3.5386 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9922 -4.2995 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 1.8914 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 1.9616 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 2.4818 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -4.7561 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 1.8976 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 0.1856 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 2.2297 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 0.5178 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 1.5398 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -1.3444 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 -1.8021 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 -2.3889 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 1.3805 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 0.0965 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 0.4712 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -2.8736 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8757 -4.3286 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 2.2986 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 2.4136 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7369 -5.3188 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8012 -0.6155 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 3.0265 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -0.0289 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 25 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4189 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 106 56 64 109 35 88 156 33 10 134 161 42 98 126 49 154 47 16 143 74 99 55 82 50 147 149 59 108 30 102 152 66 80 84 68 20 101 58 79 70 144 73 7 43 86 69 100 131 32 71 46 11 95 107 103 22 51 83 19 28 37 97 17 75 14 87 142 157 81 91 39 65 123 139 132 129 13 3 85 26 155 89 140 57 160 27 76 90 24 77 62 124 141 38 36 150 72 119 104 34 40 18 135 158 12 116 21 78 23 127 2 137 136 44 120 5 112 153 94 8 164 9 45 121 145 48 162 151 93 165 53 67 110 138 54 92 122 159 146 118 148 4 117 6 130 128 15 63 113 60 115 25 125 111 163 61 105 29 96 41 114 133 52 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 -0.14 11 0.42 12 0.18 13 -0.15 14 -0.14 15 -0.3 16 0.04 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.08 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 0.18 3 -0.18 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 5 -0.56 6 0.05 7 -0.57 8 0.42 9 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 acceptor 3 6 7 16 cation 5 6 7 15 16 20 rings 6 10 12 13 17 18 19 rings 6 14 21 22 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000105D00000001 > <PUBCHEM_MMFF94_ENERGY> 57.3483 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18339092575090259667 10940486 97 18116724100372458020 1100329 8 18266180526672742250 11036077 51 18410854408061829506 11056379 131 18049456026123727988 11552529 35 18048029968042843988 12160290 23 17897161548972876187 12173636 292 18410298033882673365 12553582 1 17182239435055079382 12633257 1 17767431306188849418 12788726 201 18122609806804931514 13004483 165 17760375786991288819 13140716 1 18335708174234877882 133893 2 17753585985278650511 13681431 1 17613709324006536315 13690498 29 17834135395807716542 14955137 171 17403180297030121439 15230672 131 18334586720726982238 15664445 248 17480306664862055279 15927050 60 18412267207442169958 17913733 40 18194704604466237089 17980427 23 16832902059855133537 17980427 26 18196645198991014509 18785283 64 17899709968102541051 19784866 34 18339081488609147529 20600515 1 17621346927326979539 21033648 29 18412826893278722312 21041028 32 17185034964937936213 21120745 212 17398139495018685932 23559900 14 17690272038353858688 255183 313 18125463018658152851 266924 1 18127953245148959749 283562 15 18339358677931046903 3380486 145 17048506939332167110 5265222 85 18044404698023065334 5385378 56 18122074104509086849 59755656 520 18409444812532439285 77188 2 17113258837038955387 81228 2 17829618609860957803 9981440 41 18409169887681665705 > <PUBCHEM_SHAPE_MULTIPOLES> 506.14 9.06 6.44 1.51 9.07 11.37 0.7 -13.1 0.54 -1.94 -2.3 -1.07 -0.17 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1054.903 > <PUBCHEM_SHAPE_VOLUME> 292.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4167 -OEChem-09031415193D 45 48 0 1 0 0 0 0 0999 V2000 2.5136 -1.0552 -1.6055 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 0.6988 -0.8378 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8406 0.5240 -0.1324 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4194 0.9972 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2354 0.8744 1.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8402 1.1321 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 0.3276 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 0.4946 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6198 1.0971 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -1.1836 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9793 0.9195 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1443 1.2400 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3296 -1.8831 -0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 0.3882 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 -1.9019 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 2.0645 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -3.2744 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 1.0013 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 -3.2860 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5893 2.6640 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 -3.9718 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 2.1327 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -0.5573 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 2.0894 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 0.7795 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 1.9600 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 0.4286 2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 2.2283 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 0.8057 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 0.5513 1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -0.5983 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9872 0.8435 2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6378 0.7423 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 2.1906 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 0.8778 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 0.9023 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1621 2.3359 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 -1.4285 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 2.5019 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 -3.8328 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 0.6049 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -3.8286 1.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 3.5472 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2004 -5.0499 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 2.5990 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4167 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 10 4 6 2 9 3 11 7 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.2 10 -0.14 11 -0.14 12 0.27 13 0.1 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 6 0.27 7 0.29 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 cation 6 1 7 10 11 13 14 rings 6 10 13 15 17 19 21 rings 6 11 14 16 18 20 22 rings 6 2 3 5 6 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000104700000001 > <PUBCHEM_MMFF94_ENERGY> 59.2986 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.403 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18118996691615965836 105312 117 18262240031469494268 10688039 33 17542229403049276323 10871710 139 16673340390744084140 10930396 42 17973978711023265234 1100329 8 18411139091923059266 11582403 64 17677871557142379201 11725454 13 17967533484289830811 121448 382 18196920270324285047 12532896 13 18338230578446930878 12553582 1 17546736945762443139 12643181 29 18339932597874247892 12730499 353 18408891711524401473 12788726 201 17693917992999705606 12969540 114 18335413603865880549 13009979 54 16843042988361996963 13034934 17 18188789339156260291 13140716 1 18409736153133788730 13533116 47 18268430123737533633 13540713 4 17842008972952544348 13583140 156 16154535635846239004 13681431 1 17833260926843104154 13911987 19 18335706086791413365 15842332 3 17630889292523189809 16945 1 18270404858566794346 17138139 8 17555980871003691911 1813 80 17268920078222648719 18186145 218 18342744030761147704 18915476 22 18335981952993690521 204376 136 18408605893829625201 20567600 347 18261664918031533759 20645477 70 18193546784446644799 21033648 29 18335409205783069476 21285901 2 17766295536083767591 21452121 199 17687738338124811154 22182313 1 18265637517782795986 2255824 54 18199748042342796039 22907989 373 17762345012469324476 23419403 2 17196065583151796814 23559900 14 16806168722645872131 23598291 2 17702670921642559449 238 59 18339642235444552695 25 1 18272378572396761592 25222932 49 14930755108429372121 2748010 2 18194709126850657438 3060560 45 18409442566491396764 3380486 145 16542130217908848930 4340502 62 18410862074942222145 4409770 3 17907569582044952694 469060 322 17896319306645974479 474 4 18272089421986776792 495365 180 18116136789084529533 633830 44 18130240275994278833 6442390 28 18338244872061331099 6669772 16 18410573977337515942 70251023 43 18052533267054093911 7471813 234 17837484159437181039 81228 2 17758395562375659130 84936 182 18269556044122317264 9862522 239 18191312769507379155 > <PUBCHEM_SHAPE_MULTIPOLES> 451.62 8.42 3.89 1.5 6.25 4.58 -0.2 -8.43 -2.19 -2.48 0.65 1.03 -0.15 1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 962.975 > <PUBCHEM_SHAPE_VOLUME> 251 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4135 -OEChem-09031415193D 75 76 0 0 0 0 0 0 0999 V2000 1.5972 -2.1957 -0.2639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 -2.2664 1.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0526 -1.1148 -1.0112 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.3785 0.8777 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1945 1.1864 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 1.7776 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 0.0235 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6862 0.0626 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 1.8399 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 0.3803 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3979 0.3190 -2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1459 2.3836 -2.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -0.9755 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 0.6659 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 0.2150 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2434 -1.3359 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 -1.5402 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 -2.1729 -2.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7391 -0.1077 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0055 -2.3135 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -2.1096 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 -1.4956 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 1.3155 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 0.5660 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 -3.4313 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 -3.2371 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 2.1301 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 1.5109 0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2052 3.1531 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 2.5340 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 3.3550 1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5819 2.5313 -0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3062 2.3620 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 -0.7228 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5586 0.7148 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7990 -0.4161 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3321 2.4288 2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 1.2850 2.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 2.5573 2.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 0.1542 -3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0261 0.9423 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9366 -0.5877 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3479 0.7953 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4048 0.1523 -3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3617 -0.6725 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2978 3.0414 -2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0609 2.9839 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0394 2.0487 -3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1349 -0.6184 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -0.2469 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 1.7438 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7392 0.0402 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2104 0.4805 -2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 -1.8647 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 -1.4160 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 -2.6003 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 -0.9439 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1691 -3.1737 -1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 -1.9610 -2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4309 -2.1020 -2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 -2.6507 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 -3.0862 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -3.1890 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 1.6535 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 0.3516 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 0.2228 1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 -3.7497 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -4.1945 -0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -2.8980 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -4.1814 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 1.9903 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3481 0.8911 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 3.7936 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0422 2.6936 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 4.1523 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 20 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 51 1 0 0 0 0 15 23 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 21 2 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 22 1 0 0 0 0 21 63 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 28 30 2 0 0 0 0 28 72 1 0 0 0 0 29 31 2 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 74 1 0 0 0 0 31 75 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 4135 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 193 14 33 356 80 285 388 149 198 192 164 355 389 9 6 133 402 249 323 225 318 299 83 130 163 94 217 84 218 188 143 382 115 254 385 100 224 282 312 181 297 186 69 48 124 270 322 226 202 371 387 58 157 376 331 221 243 97 327 275 17 95 77 315 205 28 337 125 394 310 67 114 175 359 341 334 99 361 38 68 256 151 207 351 185 288 363 139 183 329 326 398 400 291 127 246 184 333 57 373 386 264 395 189 290 345 141 283 272 105 26 145 273 369 214 223 146 25 343 237 21 384 191 253 70 366 269 172 87 194 314 187 128 200 340 319 281 375 267 152 325 380 383 294 178 358 324 336 129 171 59 101 348 266 365 76 271 255 12 239 121 263 62 350 174 89 320 278 300 54 211 244 401 112 242 353 349 248 53 287 229 309 134 46 219 308 259 110 332 113 286 86 15 372 276 24 397 305 306 173 352 13 258 170 357 347 212 367 153 209 216 328 344 30 321 160 11 203 92 190 303 307 396 335 317 236 182 50 231 126 161 403 167 235 61 122 31 136 338 71 104 79 36 159 74 3 41 140 284 232 108 257 245 302 91 390 34 368 391 370 176 155 166 52 279 222 404 66 210 354 82 392 201 292 213 311 168 98 204 304 73 137 197 230 241 227 234 40 274 102 117 228 208 330 289 4 150 7 316 119 301 42 35 116 106 138 247 90 169 374 10 362 5 342 63 142 238 51 399 75 346 381 123 252 44 179 135 56 295 215 147 313 154 16 43 64 268 18 144 280 81 85 293 27 37 378 199 148 265 78 360 132 296 109 19 339 118 377 65 277 262 23 32 240 195 206 233 47 111 8 72 260 251 39 55 103 96 379 180 20 196 131 298 364 261 177 29 93 162 220 158 107 2 165 88 49 22 60 156 250 120 393 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 13 0.5 14 -0.15 15 0.65 16 -0.15 17 0.5 18 0.5 19 -0.14 2 -0.36 20 0.28 21 -0.15 22 0.08 23 -0.14 24 0.14 25 0.28 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -1.01 30 -0.15 31 -0.15 4 0.14 51 0.15 54 0.15 63 0.15 7 -0.14 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 3 4 8 9 hydrophobe 4 5 10 11 12 hydrophobe 6 23 27 28 29 30 31 rings 6 7 14 16 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000102700000001 > <PUBCHEM_MMFF94_ENERGY> 127.3838 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 12422481 6 17458623432352188670 13878862 14 18411130330357866278 13947947 63 15864334823182842789 14556957 393 16629980836032397290 14904385 31 18113614625369865036 15082195 135 18342447115234927439 15183329 4 18410582794277725000 15530120 55 16916777504951574244 15799311 1 13686031881367592046 16067689 134 17696781877145739320 16989378 47 14836111195740477385 1768 210 18341323474812367045 18470217 77 17532385351387125307 20715895 44 18343026610224695634 21033648 29 17821730528701436566 21859007 373 17968085392225491732 23559900 14 18413116069315637888 23569914 2 17900783232827242140 2748736 6 18412541011706769880 2838139 119 18340207384247279679 3459 39 17530679913819688422 4015057 19 18202566189297087464 4173938 306 18127948975941528760 4371632 12 17201344424528920624 437795 171 17834950146430206808 4403749 210 17625250198512884696 44249763 50 18261951942143102551 4918590 3 17060049384793893571 50009960 94 10806552663014006188 58902169 19 17346039952954560398 6371009 1 18342454786657727250 7918774 8 11095880492643607567 > <PUBCHEM_SHAPE_MULTIPOLES> 621.25 20.95 4.04 2.28 6.49 0.67 1.43 -12.99 4.14 5.19 -0.6 -3.22 -0.94 4.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 1267.388 > <PUBCHEM_SHAPE_VOLUME> 363.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4106 -OEChem-09031415193D 48 51 0 1 0 0 0 0 0999 V2000 -0.1399 0.9853 1.8756 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 -2.2773 -0.4135 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 -0.9799 -0.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5592 -2.7899 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1039 -0.4808 -0.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4695 -0.8753 -1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 -2.3677 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 -1.4021 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4061 -2.8932 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 0.9217 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -0.5561 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 2.1713 -0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 0.0937 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7708 -3.2905 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -1.2752 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 2.2968 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 3.3422 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 0.0026 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4223 -1.3549 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 3.5652 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -0.7156 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 4.5881 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8577 4.6993 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -1.4075 -1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 -1.1319 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2957 -1.4172 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.1661 -1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 -2.4532 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8756 -3.0204 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 -1.3487 -1.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -0.7531 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.3378 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -3.9430 1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 0.9054 -2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6345 1.1196 -2.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6468 -4.3402 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 -3.2530 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -2.7153 1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 -1.7805 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 3.2828 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 0.4888 2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 3.6883 2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -0.7663 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 5.4633 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 5.6628 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0868 -1.8241 -2.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3363 -0.3425 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3584 -1.5321 -2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 18 21 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4106 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 11 7 5 4 8 6 10 2 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.2 10 0.14 11 -0.14 12 -0.14 13 0.1 14 0.27 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 0.1 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.23 3 -0.81 39 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.41 6 0.27 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 24 hydrophobe 1 3 cation 1 4 cation 6 11 13 15 18 19 21 rings 6 12 16 17 20 22 23 rings 6 3 4 6 7 8 9 rings 7 1 5 10 11 12 13 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000100A00000001 > <PUBCHEM_MMFF94_ENERGY> 78.3263 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.536 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17621046356757008560 10764073 3 16986056508667597955 107951 10 17695062198014518076 11582403 64 15290124582187384285 12160290 23 17978761576784202940 12549972 3 17628047037770260866 12714826 92 18130227052164585886 12788726 201 18261389984126647306 13140716 1 18337660971272893921 133893 2 17403705222904660327 13540713 4 17773863222227035610 13681431 1 18193559097437367592 13955234 65 17761222407087617523 14022347 108 18263906826445820363 14251757 5 18336266725998928191 14713325 29 18197222451634047326 14955137 171 17979074121865679408 15463212 79 17901665969418710536 15664445 248 18123481741596388300 15842332 3 17533214164264285418 17980427 26 12926472790754200892 1813 80 18338517555123955322 18785283 64 17614554165648528137 20600515 1 18043783503232275756 20739085 24 18128550425280028075 21120745 212 18266485185787581836 22182313 1 17559937863281279362 22849341 161 18266200463958078771 22907989 373 18339642227065413940 23419403 2 17487022705312032865 23557571 272 18338498795313117128 283562 15 18334859381544746722 3380486 145 17841395367352766678 35225 105 18048316648118926569 3729539 64 17613735025566168076 3759504 43 17836649621964564312 4409770 3 18192990418398486981 44802255 64 16102558152358291687 458136 41 17114383637260434741 59554788 281 17259011296807646896 59755656 520 17693377741995500900 621550 5 18131358522464390538 6442390 28 17835241143063900233 6786 2 17474685952745753529 7364860 26 17831857224283046383 77188 2 18339082704137107151 81228 2 18339073783405656777 84936 31 17620741121667249529 9981440 41 17051837016977608778 > <PUBCHEM_SHAPE_MULTIPOLES> 491.65 7.16 5.85 1.77 9.5 4.09 0.16 -7.91 -1.73 -9.3 0.16 0.92 0.7 0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1025.695 > <PUBCHEM_SHAPE_VOLUME> 279.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4055 -OEChem-09031415193D 21 22 0 0 0 0 0 0 0999 V2000 1.3588 2.3003 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0774 -2.8887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 0.6927 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 -0.6604 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 0.0500 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0574 1.1120 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 -1.6942 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 -1.2427 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 1.6652 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -1.0435 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5295 0.4998 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7075 1.2804 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0473 -0.0711 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5103 -2.0229 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 2.7254 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 -2.0911 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.3454 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7397 1.1035 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 1.1028 -0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 2.0358 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 -0.3678 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 2 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4055 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 2 -0.57 20 0.15 21 0.15 3 0.09 4 0.09 5 -0.12 6 0.47 7 0.47 8 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings 6 3 4 9 10 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00000FD700000001 > <PUBCHEM_MMFF94_ENERGY> 32.2437 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.319 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410575063219923431 11132069 177 18410849932832423016 11206711 2 18409729577485747285 11471102 20 18338513037329783517 12423570 1 16548029609003459671 12524768 44 17979920406426966623 13140716 1 17978229683818589178 13380535 76 18336262362491620139 14325111 11 18410856533949282464 14614273 12 18188484658123245453 15775835 57 18411706465043305677 16945 1 18410575114764825223 193761 8 17689999354832292004 20201158 50 18409164381475283329 20645476 183 17823154452563603254 21501502 16 18266173929454515955 2334 1 18122625221631856741 23402655 69 18268977706097640181 23463225 33 18262795151755394594 23552423 10 18265054630833396471 23559900 14 18343029921992809236 241688 4 16753813058232871834 2748010 2 18338799992299674502 2897 32 18410293583985240269 5084963 1 18131071566724093321 528886 8 18410849954017037745 53812653 166 18342452634436103944 54173680 148 18120938570916564034 63268167 104 18339926995933939025 66348 1 18410011082532347377 7364860 26 18054225432112522262 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 4.29 2.38 0.6 0.38 0.7 0 -1.07 0 0.19 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 561.316 > <PUBCHEM_SHAPE_VOLUME> 137.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4046 -OEChem-09031415193D 42 44 0 1 0 0 0 0 0999 V2000 -0.0541 3.9101 0.3361 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 3.5624 0.8721 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 3.4129 -1.2061 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -1.9670 -0.7526 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -0.2518 -1.7142 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4743 -0.1325 0.3721 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 0.4453 2.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3651 -1.2131 0.5253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7458 0.7981 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 -0.7530 0.0346 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2082 0.5442 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -0.5397 1.2245 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2016 0.3722 -1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 -0.1879 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3017 -1.4508 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 -0.1035 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -1.0248 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 1.2534 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 -0.5218 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7264 1.6505 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 -2.4088 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5448 -1.4340 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 -3.2984 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 -2.8100 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 3.1041 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -0.9561 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 -1.5308 -0.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 0.8418 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 1.3716 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0659 -1.4405 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 -0.3118 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 1.3323 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0268 0.5711 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1853 -0.4096 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -0.5039 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 -1.7872 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 -2.2648 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 1.9896 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4527 0.0530 2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -2.8432 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 -4.3674 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 -3.5173 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 39 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 35 1 0 0 0 0 9 19 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4046 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 7 8 10 11 5 4 6 9 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.34 10 0.27 12 0.42 15 0.27 16 -0.14 18 -0.15 19 0.31 2 -0.34 20 0.17 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 1.16 26 1.16 3 -0.34 35 0.36 38 0.15 39 0.4 4 -0.34 40 0.15 41 0.15 42 0.15 5 -0.34 6 -0.34 7 -0.68 8 -0.9 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 7 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 acceptor 6 17 19 21 22 23 24 rings 6 8 10 11 13 14 15 rings 6 9 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000FCE00000002 > <PUBCHEM_MMFF94_ENERGY> 49.7742 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.63 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17470480741940640673 10693767 8 18201431458948703086 10930396 42 18119215529675862304 11045515 52 18263363603456453069 11115154 58 17916849242015931629 12035758 1 18265037202109434472 12236239 1 17704355459698562755 12553582 1 18338245855434664994 12730499 353 18261955275654655955 12788726 201 17760078523830466025 13140716 1 18194135237478273458 13149001 5 18265909123045914710 13911987 19 18261409853072561806 13944108 23 16313552127937683941 14537116 161 17398902204924912517 14790565 3 18121818038738416048 15210252 30 17895476912581252804 17357779 13 18337947904963426060 17492 54 18263376909560398902 1813 80 17988934339931796517 200 152 18130785646978828043 20645477 70 18337102492744353187 20771845 165 18044653341637782132 221357 26 18335691716521073421 221490 88 18265053716248520835 22182313 1 17972325289450789979 22393880 68 18261381287403513063 23402539 116 18270689649553851498 23559900 14 18339348765088213299 23566358 2 17981612880970908439 238 59 18334571395391794887 24771293 8 18201434818250905736 266924 87 18119814608266669390 2748010 2 17975711793659030802 283562 15 18266182730196031082 3060560 45 18410565219192194150 350125 39 17903937886453379298 46194498 28 18114457968067613943 532947 4 18340203119608492528 6287921 2 17971469852509088109 6443956 14 18410853273995602577 6669772 16 18125157392705478172 70251023 43 17906733605305397307 7164475 11 17977943480288918886 7471813 234 17989203759246900697 81228 2 17902232208948212040 > <PUBCHEM_SHAPE_MULTIPOLES> 475.59 9.07 3.86 1.34 7.04 3.23 0.12 -4.2 4.43 -3.4 -0.37 0.94 0.18 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1038.264 > <PUBCHEM_SHAPE_VOLUME> 259.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4034 -OEChem-09031415193D 55 58 0 1 0 0 0 0 0999 V2000 -6.5085 3.3198 -0.2186 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 0.1454 -0.1554 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0638 1.2361 -0.2621 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -0.6699 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 1.5613 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -0.1800 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 2.0519 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8002 -0.3218 0.5551 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2516 1.7028 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 0.6020 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -1.7672 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4815 0.9279 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 1.6419 1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 0.3718 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7695 -2.5394 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -2.2627 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 0.6678 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3531 0.4855 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 2.4880 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 1.2180 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -3.8644 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -3.5878 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8672 -0.0493 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1582 2.2762 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7644 -4.3886 -0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4931 -0.2318 -1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 -0.4991 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 -0.3346 2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 -1.7279 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -0.6264 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2244 1.7349 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 2.2055 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 -0.3403 -1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 -0.8230 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 3.0966 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7097 2.0322 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5678 -0.3111 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 2.7573 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 1.6455 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5188 1.8109 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 -0.4217 -1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0235 -2.1397 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 -1.6607 -1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 1.0251 1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1649 0.6880 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 3.3066 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 1.0445 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5777 -4.4878 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -3.9943 -2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -5.4197 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1804 -0.5822 -1.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6410 -1.0604 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6144 -1.2412 2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2141 -0.4761 2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 0.4978 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 7 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 16 22 2 0 0 0 0 16 43 1 0 0 0 0 17 23 2 0 0 0 0 17 44 1 0 0 0 0 18 26 1 0 0 0 0 18 45 1 0 0 0 0 19 24 2 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4034 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 57 63 39 88 73 83 37 61 26 21 38 91 79 74 89 62 59 76 35 84 40 66 90 60 13 77 86 30 52 14 58 42 22 82 49 64 47 25 53 43 33 36 12 80 48 24 46 32 27 81 51 17 45 56 68 54 18 29 44 50 15 75 31 55 67 28 9 23 78 87 16 65 34 20 85 11 19 8 10 41 7 69 71 2 72 70 6 5 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.18 10 -0.14 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.14 3 -0.81 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 6 0.27 7 0.27 8 0.56 9 0.41 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 cation 1 3 cation 6 10 13 14 19 20 24 rings 6 11 15 16 21 22 25 rings 6 12 17 18 23 26 27 rings 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000FC200000001 > <PUBCHEM_MMFF94_ENERGY> 89.7992 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.451 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18193560184128137572 10319688 77 16981502649359901815 10622 236 18118116103209310190 11405975 8 18337954592665433736 11545043 162 18130229358672436506 11796584 16 18411422817604232676 11809386 21 18261671596553068762 11991303 11 18260830402018007655 12107183 9 18260544485908241992 12293681 160 17845652539448661529 12616971 3 17240757381421217506 12643181 29 18411989027512061934 13073987 5 18189335848222759392 13540713 5 18042975452760274180 13583140 156 17131549548443735782 14118638 360 18044379563705819004 14347332 77 18193841671989561703 14844126 61 18269833275803429211 14856354 85 16081386136651830409 15131766 46 15866066691425007764 15183329 4 18186801357587750108 15250474 111 18187357779539112594 15301273 46 13118285841647756209 15439362 3 18123755245197667325 15484559 13 14936553468887108374 15537594 2 17748545927404047000 15799311 1 16732986436062075050 15927050 60 18411137996606308391 17492 89 18122348153423538670 17844677 252 18267309909908117084 19489759 90 17775004561607792776 20554085 129 18057589998276571361 21033648 29 17632571669841215602 21315763 178 17894908547507059304 21424621 283 18058176020704960777 21703447 108 17908417309810138920 22182313 1 17844836786934097238 23522609 53 17604733126432536564 23559900 14 18272374209021725448 3383291 50 18272087232123213439 3610482 184 17749970941364786108 4015057 19 16773507849944095609 4017518 198 18129947776169180398 4058900 60 18193002513385556489 4073 2 18342457071796463106 4403749 210 17917138529447716582 44062 13 18337111266998645998 4409770 3 18339082696481446723 497634 4 16515971496322989555 504843 32 18259703372862170651 5080951 261 18193529320914544398 5085150 59 18201432584330133791 5104073 3 18337107981892360744 559249 180 18408322189659204390 58260988 114 17095817623796248011 59755656 520 18408601444813141173 6669772 16 18198912414070234791 6691757 9 18272093777215107361 6712543 237 18194651867143422434 70251023 43 17761214714758713051 7226269 152 18272091560854357048 9981440 41 17989209226856423711 > <PUBCHEM_SHAPE_MULTIPOLES> 568.13 16.53 4.35 1.48 21.53 4.88 -0.45 -8.22 -1.37 -10.04 0.28 1.81 0.26 -0.76 > <PUBCHEM_SHAPE_SELFOVERLAP> 1220.307 > <PUBCHEM_SHAPE_VOLUME> 313.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 4011 -OEChem-09031415193D 44 47 0 0 0 0 0 0 0999 V2000 5.1037 -0.5222 -0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1332 -0.4514 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 0.7465 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -0.4287 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 0.2767 -2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 1.0251 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -1.1504 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -1.1494 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1625 1.6570 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 -0.4996 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6532 -0.4777 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8889 1.7469 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -2.2938 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 2.9869 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 -0.9880 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 -1.1591 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 3.0853 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -2.7838 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5481 3.7000 0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 -2.1371 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3133 -1.1834 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 1.2472 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -1.4477 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 0.1242 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 1.1296 -2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -0.4191 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4362 -1.1453 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 -2.2033 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 -0.6082 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 0.5942 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 1.3008 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -2.8138 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 3.4671 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -0.4893 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -1.0957 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -2.2205 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2799 3.6513 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -3.6770 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7513 4.7397 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 -2.5343 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 0.4597 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4039 -1.1304 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1889 -0.6913 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -2.2328 -0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 1 41 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 12 31 1 0 0 0 0 13 18 1 0 0 0 0 13 32 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4011 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 7 8 5 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.9 10 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 -0.15 21 0.27 3 0.29 31 0.15 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.36 6 -0.14 7 -0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 6 9 12 14 17 19 rings 6 7 10 13 15 18 20 rings 8 2 3 4 5 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000FAB00000001 > <PUBCHEM_MMFF94_ENERGY> 76.4633 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.393 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18129954355921771109 1100329 8 18339085895525389257 11036077 51 17905605506464391930 11315181 36 18186802444973961998 11578080 2 17823120393325363869 11680986 33 17975974577344406803 12293681 160 17980457002461663893 12596602 18 17968360296751176274 12788726 201 18267856181870538729 12969540 37 17614283694405163330 13027679 85 18409164433041277709 13134695 92 18196657508741531815 13140716 1 18341338850568927273 13631057 29 18114181960732736874 14142880 1 17824546274906438516 14787075 74 18124303909958552061 14790565 3 17979641134653363457 14817 1 13757227596208318749 14863182 85 16098833547775641595 16945 1 18115320994237574823 17804303 29 18261677085842922347 17980427 23 17417831555583714241 1813 80 17774455970051224028 18927931 339 18201718410857476710 20510252 161 18335983051930604274 20600515 1 18263100897450019887 21041028 32 18343587373101025881 21339142 36 18410569595737384614 21524375 3 17192622716119391504 2297311 6 18340499906528780830 23175994 123 18341613741170589478 23419403 2 18191288580546558037 23557571 272 18341339890436134158 23558518 356 18051704239333980094 23559900 14 18187639271315338476 2748010 2 18193815249587880197 3759504 43 18047471127809096668 497634 4 18113909226188125078 531348 171 17629756782968114718 59755656 520 17972603182493230278 7364860 26 17906742753764325779 81228 2 18054255166276224201 9981440 41 17771332077271043254 > <PUBCHEM_SHAPE_MULTIPOLES> 427.19 7.2 3.73 1.42 14.74 3.22 -0.67 -6.71 0.51 -2.01 2.01 -0.62 0.13 1.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 939.544 > <PUBCHEM_SHAPE_VOLUME> 225.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3955 -OEChem-09031415193D 67 70 0 0 0 0 0 0 0999 V2000 9.4863 1.4097 0.3868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -1.9095 0.7297 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 -0.4860 -2.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9732 -0.2168 -0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 1.1154 -2.6417 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.5999 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 -0.7055 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 0.2462 0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8498 -1.1110 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 -0.2194 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4283 -0.5939 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 0.4149 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 0.1390 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 -0.0916 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0626 -1.3098 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 1.1434 0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 0.2222 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2476 -0.7761 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 1.0560 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -1.4047 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0814 0.9354 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -2.3450 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 2.1626 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5617 -0.3120 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8543 1.5202 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8651 0.8361 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 -2.6878 2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8392 1.8340 1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1127 -3.6282 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 3.0611 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3049 2.4232 -2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 0.7806 -4.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3594 -3.7996 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 2.8968 2.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 0.2584 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -1.4502 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9911 0.2027 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 1.2980 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 -1.0649 -2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 -2.1547 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -1.2063 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 0.5008 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6725 -0.6001 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 -1.6087 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 1.4173 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1119 0.3785 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 -2.3235 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 -1.6792 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 1.6203 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -0.5724 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 0.1129 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 -2.2473 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 2.3439 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3397 -0.8565 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0771 2.4154 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6342 -2.8224 3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9149 1.7053 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0317 -4.4945 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 3.8894 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5286 2.7541 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 3.1560 -3.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 2.3793 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 0.9158 -4.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2544 -0.2563 -4.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 1.4467 -4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 -4.7989 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 3.5963 2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 47 1 0 0 0 0 3 17 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 17 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 25 2 0 0 0 0 19 49 1 0 0 0 0 20 27 1 0 0 0 0 20 50 1 0 0 0 0 21 28 1 0 0 0 0 21 51 1 0 0 0 0 22 29 2 0 0 0 0 22 52 1 0 0 0 0 23 30 2 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 27 33 2 0 0 0 0 27 56 1 0 0 0 0 28 34 2 0 0 0 0 28 57 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3955 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 36 12 13 26 32 17 39 37 24 31 21 33 16 28 15 7 27 19 18 29 14 42 43 25 11 10 22 8 40 4 35 6 2 41 5 38 23 34 3 20 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.18 10 0.27 11 0.27 13 0.35 14 -0.14 15 -0.14 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.3 32 0.3 33 -0.15 34 -0.15 4 -0.81 47 0.4 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.42 66 0.15 67 0.15 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 6 14 18 19 24 25 26 rings 6 15 20 22 27 29 33 rings 6 16 21 23 28 30 34 rings 6 4 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000F7300000001 > <PUBCHEM_MMFF94_ENERGY> 133.0937 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.597 > <PUBCHEM_SHAPE_FINGERPRINT> 10290309 65 17896877655956016738 10816530 145 18259990370460293113 10930396 42 17603585240466675105 11135926 11 18337384942942988202 11315181 36 18410570721097781575 11434127 23 18272369814906152598 12082328 90 18060699498990835172 12895837 130 17632577136839308377 13631057 29 18189049961708715162 14068700 675 18192155017680674623 14856354 85 18341905116062650933 15021287 119 16225768540945789494 15183329 4 14476965588979636540 15361156 5 17917990581470308888 15513586 35 17753341055994084876 1577012 14 17775279449074848828 16114785 44 18202009794397332307 17780758 139 18408609188195947163 17980427 26 17766842724408578047 20771845 165 16557923194924590101 21033648 144 18335695018871018886 21033648 29 18127717958208287187 21756936 100 18272653416059843129 21927370 108 17459199645655925827 23523787 8 14331700178445440293 32027 91 17753596954952991106 3383291 50 18337685191348545795 4073 2 18341620313230480554 44802255 64 17531515526120942591 4616759 239 18412259562763679450 469060 322 17095533911421020507 4938544 92 18341058470639825323 5080951 261 18187075191569695163 5104073 3 18334574625529403730 5364581 5 18269560605683664424 59755656 520 18339645534116547275 7288768 16 18268999691924094387 9953998 17 18260550039274270096 > <PUBCHEM_SHAPE_MULTIPOLES> 679.87 20.41 3.39 2.58 54.86 1.39 2.47 -9.01 -5.88 -6.77 -2.05 -4.82 -0.9 0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 1453.663 > <PUBCHEM_SHAPE_VOLUME> 377 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3948 -OEChem-09031415193D 44 46 0 1 0 0 0 0 0999 V2000 0.9191 -1.9713 -0.3670 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 2.5345 0.6021 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1086 2.3970 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 1.6255 -0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 -0.4817 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7743 -0.0474 0.1009 N 0 0 1 0 0 0 0 0 0 0 0 0 5.5823 -0.5238 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 -1.4292 -0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 0.3687 -0.7815 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7200 0.9974 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3006 -1.0404 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -1.5957 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 0.2667 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0728 1.4527 -1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -0.7323 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9157 -0.4508 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 1.5724 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 0.8848 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 1.8859 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 -2.8120 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7419 1.2499 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 -1.0624 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 0.1654 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4249 -3.6209 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 0.3669 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8707 -0.2102 -1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 1.6733 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 1.5833 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 -1.8784 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -0.5663 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 -2.2557 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -2.2085 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 0.0107 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0121 1.0105 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 2.1187 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 2.0653 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 2.9114 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 -3.2817 -1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6374 -2.9107 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -1.8946 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 -3.2310 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 -3.6070 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -4.6637 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4118 1.7993 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 21 2 0 0 0 0 4 25 1 0 0 0 0 4 44 1 0 0 0 0 5 25 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 37 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3948 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 6 1 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.19 10 0.37 11 0.37 12 0.27 13 0.1 15 0.19 16 0.1 17 0.19 18 0.09 19 -0.15 2 -0.19 20 0.37 21 0.47 22 -0.05 23 0.03 25 0.71 3 -0.57 33 0.36 37 0.15 4 -0.65 40 0.15 44 0.5 5 -0.57 6 -0.84 7 -0.9 8 -0.57 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 23 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 8 cation 3 4 5 25 anion 6 13 15 16 17 18 19 rings 6 6 7 9 10 11 12 rings 6 8 16 18 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000F6C00000002 > <PUBCHEM_MMFF94_ENERGY> 76.6434 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.319 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17275388698702491706 10411042 1 17690563404572648239 10616163 171 18339927120926282182 10906281 52 18272105880263986023 10967382 1 18341047437227446571 1100329 8 18340764935801064163 11578080 2 16915082173964197906 11607047 403 15330350688459260363 12011746 2 18342457036809120397 12107183 9 17614557039029161264 12236239 1 18114181921439116812 12390115 104 17916318151438666649 12403814 3 17894628128058556149 12553582 1 18340193155173251544 12788726 201 18059582351621128824 13140716 1 18269550718484007603 13583140 156 17531258278405590593 13760787 19 18333732455287893646 13862211 1 18342733009996067223 14251757 5 18339366361110418758 14790565 3 18338239262670616104 15042514 8 18339079414852229915 15099037 51 18341892995865369047 15196674 1 18340764939906049201 17349148 13 17989203741724016381 17804303 29 18271524290126256265 19319366 153 17967809449283073426 19591789 44 18339077064771233475 20028762 73 18059567032053409631 20511986 3 18260535750102835500 20681677 155 18408884079103941370 21267235 1 18412268315411233266 21279426 13 18197500631837650423 21859007 373 17972007328347903556 23175994 123 16630527349161839384 23402539 116 18272641347164798719 23522609 53 18196119744345563201 23559900 14 18129095787748755520 23569943 247 16843342098269172111 3004659 81 18335141952243889910 3178227 256 18337403694869851737 335352 9 18413669128059479789 34797466 226 17489595597471857116 34934 24 18410007775919271402 350125 39 18411419492988945825 3680242 22 18338238133178509754 3759504 43 18114184150775446595 4058900 60 18116154368512077689 4340502 62 16805611338922568203 474 4 17531537585278417548 484989 97 18193551401964509303 5104073 3 18270961362101255443 59755656 215 18271526394834506415 6138700 20 18339641114268450659 9709674 26 18054501671486818569 > <PUBCHEM_SHAPE_MULTIPOLES> 467.39 12.3 2.91 0.82 4.22 1.67 0.02 -2.85 1.9 -1.18 -0.3 0.54 0.05 -0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 1010.379 > <PUBCHEM_SHAPE_VOLUME> 256 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3926 -OEChem-09031415193D 71 74 0 0 0 0 0 0 0999 V2000 -6.2562 -4.9270 -1.6555 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 4.3626 -2.1747 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 1.1552 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 0.5963 1.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 1.1509 0.6209 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 0.0826 -0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 -0.1263 2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0717 1.9426 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 0.6622 2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -0.1951 1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 1.8749 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 0.8433 2.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 -0.3159 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 -0.2255 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2572 1.0838 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9754 -1.4943 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 1.0109 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 0.7948 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -2.2902 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7758 1.5775 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3212 -1.8579 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0637 1.5768 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 -0.3751 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -3.4499 -1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 2.7096 -1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -3.0175 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3258 2.7090 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8408 -3.8135 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3129 3.2755 -1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0571 -1.2607 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7105 0.0591 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3698 -1.7121 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0232 -0.3924 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 -1.7438 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3886 1.0076 -2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3529 -1.2779 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6778 -1.1529 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 0.3519 3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 2.4609 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 2.5521 2.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 1.4600 3.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -0.2747 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -0.8045 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8421 -0.7121 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 2.9010 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 1.3977 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 0.8660 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 1.8122 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 -1.2524 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 -0.3788 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 -0.1364 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 0.3480 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3438 2.0572 -0.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0112 -2.0361 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 1.1603 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0449 -1.2571 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8620 1.1569 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 0.1977 -1.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 -4.0680 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2511 3.1484 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8012 -3.3024 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3176 3.1514 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6430 -2.4002 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8015 -0.0651 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9055 -1.0351 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 -1.9249 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 -2.7046 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7354 0.5270 -3.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8991 1.9070 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2907 1.3379 -3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3750 -1.6292 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 18 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 58 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 11 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 12 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 51 1 0 0 0 0 15 18 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 19 24 1 0 0 0 0 19 54 1 0 0 0 0 20 25 1 0 0 0 0 20 55 1 0 0 0 0 21 26 2 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 57 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 28 2 0 0 0 0 24 59 1 0 0 0 0 25 29 2 0 0 0 0 25 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 62 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 35 1 0 0 0 0 32 36 2 0 0 0 0 32 63 1 0 0 0 0 33 36 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3926 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 18 22 15 2 19 6 8 20 25 4 7 10 13 21 3 5 14 24 23 9 16 12 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.19 10 0.27 11 0.27 14 0.29 15 0.33 16 -0.14 17 -0.14 18 0.57 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.19 3 -0.57 30 -0.14 31 -0.14 32 -0.15 33 -0.15 34 0.14 35 0.14 36 -0.15 4 -0.81 5 -0.81 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 0.27 71 0.15 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 16 19 21 24 26 28 rings 6 17 20 22 25 27 29 rings 6 23 30 31 32 33 36 rings 6 4 5 7 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00000F5600000001 > <PUBCHEM_MMFF94_ENERGY> 105.4422 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.599 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 9511168639112550776 10391435 84 17917706895006991850 10930396 42 10735886063091682403 10952577 141 17896879860192774789 11135926 11 17988933219098618019 11211813 163 18113338578914648770 12013929 27 18200035173659567142 12082328 90 17603877705710483954 12106331 60 17131839729123905610 13383668 90 18335424560612140143 13690498 29 18409727392122716987 13761468 95 17823973430029440589 13782708 43 18129094696805502131 15064986 266 17967542289690355545 15183329 4 16226045596348229592 15230672 131 18342736304542341371 15361156 5 17822295664920227725 15419008 91 18129361796775249536 15510800 12 17060068055227420742 21223535 225 17168145598366898724 22164985 6 18343869909678197376 3383291 50 17131838685368517702 392239 28 13110965322946096530 4107672 100 18335700520739994757 4169191 19 15647052655696409456 42767 23 18410857655700520850 48014 12 18412830170222321407 484985 159 17846788425449587131 6086070 43 18410012118305989784 > <PUBCHEM_SHAPE_MULTIPOLES> 705.5 29.46 4.37 2.27 54.55 2.35 -0.51 12.59 15.12 -14.46 3.26 0.38 -0.8 -0.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1498.959 > <PUBCHEM_SHAPE_VOLUME> 394.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3883 -OEChem-09031415193D 39 41 0 1 0 0 0 0 0999 V2000 -1.3874 -1.1002 0.9641 S 0 0 1 0 0 0 0 0 0 0 0 0 5.0313 2.5202 0.0806 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9569 1.8860 -0.7246 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4371 1.4396 1.3505 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 -0.1001 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5804 -2.5915 0.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 -0.8320 0.9604 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 0.7106 -0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -2.3469 -1.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 -0.6308 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9344 -1.1198 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -0.3249 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 -0.3583 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -0.0144 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 0.9403 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 -0.8267 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 1.0247 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 -0.0278 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -2.0877 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 1.9492 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -2.8014 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2241 0.9836 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5462 1.9555 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3252 0.2256 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 1.5270 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 0.4523 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -1.0826 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -1.6406 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4959 1.4637 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 1.7175 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 0.9790 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0566 -0.7832 1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 -2.5153 -0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 2.7089 -1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5502 -3.7906 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3097 1.0131 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1111 2.7291 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 0.3266 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 -0.5743 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3883 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 48 110 122 62 95 97 63 102 19 92 78 119 26 103 96 79 21 17 113 44 112 23 80 58 50 25 107 37 2 94 66 7 65 49 85 27 72 53 54 90 71 91 67 5 82 3 16 81 36 11 18 128 89 70 15 98 84 4 114 40 64 105 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<PUBCHEM_CONFORMER_ID> 00000F2B00000001 > <PUBCHEM_MMFF94_ENERGY> 59.2931 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.704 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113620105225180024 10411042 1 17766002701900046278 10595046 47 18130786720978861439 10835480 77 18337951199873475989 11719270 70 18343015571947955786 12236239 1 16200148747529329715 12403259 118 18116993493584383108 12403259 415 18335430023868659803 13402501 40 18335137583677107069 13911987 19 17632580448675532655 14556957 393 16702035187549962377 14840074 17 17346595253766731045 15475509 35 16661194829665306578 15961568 22 18261112962968070140 16079462 125 18261107452861879053 17980427 23 18041561467626588662 18335252 114 18202001019773995140 18335252 98 18341898519995639139 18608769 82 18337957900275509667 20157964 124 18342176631094870799 20281389 69 18186238411649422137 21033648 29 18113626647198895499 21033650 10 14476697290657135595 21150785 3 13542463194295769544 21315764 268 18114739313615271093 21859007 373 17314217878949499765 220451 1 16988839459092924415 23035841 295 12175621772387563367 23081809 10 16845292675420907915 23559900 14 18338521811716302327 23569943 247 9943537297442943549 2838139 119 18337382833396400292 2916195 48 18261111851103575283 335352 9 18272939306970030446 3411729 13 18407758132385338970 34797466 226 18059298665063087391 4073 2 18187089472425859395 4340502 62 17603583028537367194 5104073 3 18187370878830312451 59682541 52 16128384753260867052 > <PUBCHEM_SHAPE_MULTIPOLES> 469.83 19.44 2.62 1.02 4.88 0.39 0.03 -14.73 -0.46 -2.94 -0.48 0.08 0.13 2.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1005.363 > <PUBCHEM_SHAPE_VOLUME> 264 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3767 -OEChem-09031415193D 17 17 0 0 0 0 0 0 0999 V2000 1.8074 -1.4510 0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 0.7510 -0.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 0.2716 -0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5276 0.6185 -0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0944 -0.1299 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -1.2013 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 1.1419 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 -0.3392 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -0.9500 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 1.2884 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5765 -2.2084 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 2.0119 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -1.7512 -0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 2.2585 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 1.6434 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 0.8490 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 1.3490 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 2 0 0 0 0 3 10 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3767 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 10 0.16 11 0.15 12 0.15 13 0.15 14 0.15 15 0.37 16 0.36 17 0.36 2 -0.42 3 -0.62 4 -0.73 5 0.09 6 -0.15 7 -0.15 8 0.54 9 0.16 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 6 3 5 6 7 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00000EB700000001 > <PUBCHEM_MMFF94_ENERGY> 26.1081 > <PUBCHEM_FEATURE_SELFOVERLAP> 26.877 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18412262869529787020 12932764 1 17561073722257152675 14325111 11 18411138000262173024 14390081 3 18341611533689313584 15775835 57 18410017597913651217 16945 1 18340198691375527153 20871998 184 18059297681352273607 21040471 1 18198901414220697465 23552423 10 18263923250311258083 29004967 10 16081090359365120783 369184 2 15936404554819330705 5084963 1 18127684929276901275 > <PUBCHEM_SHAPE_MULTIPOLES> 184.98 4.33 1.44 0.62 2.29 0.07 -0.01 -0.6 0.34 -0.28 -0.06 0 0.02 -0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 383.804 > <PUBCHEM_SHAPE_VOLUME> 104.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3760 -OEChem-09031415193D 39 41 0 1 0 0 0 0 0999 V2000 -2.2210 -0.9694 -2.7301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 1.3636 0.3615 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 0.5197 -2.0282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 3.0424 1.2849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4511 -0.2224 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 -3.0521 0.6416 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 -4.4332 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 -1.1962 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3602 -2.4070 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9015 -0.5635 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 0.8771 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7232 -0.4205 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3344 -0.1108 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 1.8654 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -2.7394 1.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -4.0678 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9779 0.1755 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5889 0.4850 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4107 0.6283 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -3.6094 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 1.7651 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 2.8823 0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 2.6841 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 3.8011 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 3.7021 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -1.5561 -1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 -2.1172 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -3.1706 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 1.3806 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 0.5309 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -0.1994 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 -1.9587 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -4.5017 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6202 0.2881 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 0.8362 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -3.6834 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 2.6208 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9594 4.6005 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2092 4.4176 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 16 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3760 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 47 73 9 53 45 44 64 39 37 67 34 35 26 31 65 57 52 19 17 50 40 58 4 32 51 59 60 27 5 48 3 16 20 46 7 18 69 14 68 10 56 61 66 49 36 6 71 41 72 21 33 22 63 70 38 55 62 8 2 43 24 54 12 42 25 28 15 11 30 23 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 -0.14 11 0.42 12 0.18 13 -0.15 14 -0.14 15 -0.3 16 0.04 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.08 21 0.18 22 0.18 23 -0.15 24 -0.15 25 -0.15 3 -0.18 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 5 -0.56 6 0.05 7 -0.57 8 0.42 9 0.26 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 5 acceptor 3 6 7 16 cation 5 6 7 15 16 20 rings 6 10 12 13 17 18 19 rings 6 14 21 22 23 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000EB000000001 > <PUBCHEM_MMFF94_ENERGY> 59.4332 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18041862690994496029 10675989 125 18341623624123336248 1100329 8 18410292540930959010 12173636 292 18049443944027231229 12788726 201 17689736167990352174 13140716 1 18335703909548345010 133893 2 17898535822733526155 13681431 1 18190446173908455690 13878862 14 18116696436767828717 14081887 123 17041755968524470528 14856354 85 15865752270345609768 14955137 171 18195812864742440759 17913733 40 18265914599603627411 17980427 26 18341601659491123965 1813 80 17911240520626226495 18785283 64 18187087243379523571 21033648 29 18123754415837476225 21041028 32 18050005489510470389 21120745 212 17618515276947744926 21304303 282 17404824495629427391 21344244 78 18198330759386052809 22907989 373 17038944508248827404 23419403 2 17750506283031395919 23558518 356 17765994287119278445 23559900 14 18264201419043976491 3187 122 17685467885721463706 376196 1 17701536448960375680 5265222 85 17898310513650768700 5385378 56 18409738356847663481 59755656 520 18121497126843751877 6443956 14 18192142694748959306 7471813 234 18125149451495245541 81228 2 17181361509168743346 9925002 15 17546459881716710092 9981440 41 18194112147871071465 > <PUBCHEM_SHAPE_MULTIPOLES> 506.14 8.01 5.96 1.7 8.7 4.7 -0.95 -5.68 -0.6 -8.52 2.31 0.39 0.19 -1.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 1055.352 > <PUBCHEM_SHAPE_VOLUME> 291.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3634 -OEChem-09031415193D 49 51 0 0 0 0 0 0 0999 V2000 -3.6888 0.9843 0.0071 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -1.8154 -0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 4.2405 -1.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 -0.4126 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4921 -0.0832 -0.1056 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 -0.8553 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 0.3489 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 0.8191 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 0.4091 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 1.3660 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -1.5594 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4605 0.3728 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 2.7246 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2216 -1.0437 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 2.1705 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5863 -1.5954 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 3.1245 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 -0.7841 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8065 -2.3890 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 0.8956 1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 3.8162 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 -2.9928 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9793 -1.3883 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -3.5778 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 -2.7749 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 -1.5334 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -1.3949 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 1.0072 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9856 0.8990 0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -1.0735 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1214 -1.2244 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 -2.1975 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 1.2804 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 -0.1963 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7521 2.5441 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0018 4.1754 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9052 -3.0023 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7212 -1.7656 -2.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6368 -3.0848 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 0.1142 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1428 1.3634 0.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 1.6596 1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5373 3.5401 0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2207 4.6798 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 -3.6487 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8824 -0.7841 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0701 -4.6580 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0876 -3.2244 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 4.9676 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 49 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 20 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3634 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 11 21 22 20 19 13 15 4 7 9 6 16 3 14 10 8 18 2 17 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.2 10 0.1 11 0.27 12 0.27 13 -0.14 14 0.4 15 -0.15 16 0.09 17 -0.15 18 0.1 2 -0.57 21 0.42 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 30 0.4 35 0.15 36 0.15 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.87 6 0.27 7 0.37 8 0.1 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 1 5 donor 6 1 9 10 14 16 18 rings 6 16 18 22 23 24 25 rings 6 8 9 10 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 00000E3200000001 > <PUBCHEM_MMFF94_ENERGY> 83.6528 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.697 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18269256990836039986 10411042 1 18338237201597893459 1100329 8 18411142433470724257 11056379 131 18337394842013832676 12107183 9 18269289001180025627 12293681 160 17697863783808128473 12516196 113 18339642360104313738 12788726 201 18262533588136168326 13009979 54 18041575727234099861 13140716 1 18341055224298884913 138480 1 15815937268155904997 14790565 3 17619350909774269585 14866123 147 18340212891080700993 15042514 8 18411142433106265921 15131766 46 15480674676240100104 15230672 131 17759812447003426446 15250474 111 18116145576815055482 15927050 60 18051975814738049607 16087824 20 18337108961836143085 17492 89 18411420601464762334 17844677 252 18411143511575476480 19958102 18 18118960287346408910 21236236 1 18342455898400349505 21267235 1 18337399326012976483 21478907 32 18410014381341777657 22122407 14 15769776848889973761 2297311 6 18412554210378887518 23557571 272 18271814471534322180 23559900 14 18339915017328426137 255183 313 18196108668120428697 3004659 81 18113902714827851822 3103668 31 18261105245977098973 335352 9 18410292549879407991 3421961 26 18124597741007085881 3882209 13 16903523128998398406 4073 2 18340487760640498114 4409770 3 18262512599185218797 5104073 3 18272646806516735690 59755656 215 18338235959935821775 77188 2 18193840568720997837 7970288 3 18267022936852119455 > <PUBCHEM_SHAPE_MULTIPOLES> 496.64 14.12 4.8 0.85 25.7 2.6 -0.05 -9.79 1.61 -6.56 -0.62 0.88 -0.01 2.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1045.743 > <PUBCHEM_SHAPE_VOLUME> 280.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3627 -OEChem-09031415193D 45 47 0 1 0 0 0 0 0999 V2000 -3.5377 -4.5179 -0.2366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0562 0.3336 -0.3754 N 0 0 2 0 0 0 0 0 0 0 0 0 4.1040 -0.9101 0.0675 N 0 0 2 0 0 0 0 0 0 0 0 0 1.9531 1.4554 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 0.4016 0.4305 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6540 -0.9991 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 1.2193 0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0383 -1.1380 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 0.5059 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -0.8458 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 1.6744 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -1.4617 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 -0.8700 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 -1.9156 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 2.1958 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 2.2696 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 -2.0131 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -3.0589 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 3.3626 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 3.4366 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -3.1077 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 3.9830 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4189 2.3614 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 1.7422 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1413 0.4372 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 -1.7154 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 -1.3389 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6451 0.6926 1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 2.2009 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 -2.1760 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 -0.5082 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6607 1.0665 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0573 0.5743 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 -1.3350 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 -0.9855 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 -2.5397 -0.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1386 -0.0544 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0842 -1.8853 1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 1.7190 2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 1.8590 -1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 -2.0395 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 -3.9016 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0534 3.7877 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 3.9171 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 4.8908 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3627 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 13 16 9 3 14 17 10 7 11 4 12 15 6 2 8 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.18 10 -0.14 11 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 0.18 22 -0.15 3 -0.81 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.56 6 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 cation 1 3 cation 6 10 13 14 17 18 21 rings 6 11 15 16 19 20 22 rings 7 2 3 4 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000E2B00000001 > <PUBCHEM_MMFF94_ENERGY> 76.6582 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18266462203112145038 1100329 8 18337673126700598817 11045515 52 18192146216706642063 11101153 10 18191877936587325116 11578080 2 16557316410645020867 116883 192 18410572924389546228 121448 382 18124853708410909061 12403259 226 18270960262684754386 12500047 106 18265616468769998804 12549972 3 17774703291690636016 12553582 1 17976279133032202530 12643181 29 17980768139395371542 12730499 353 17616539454500695661 12788726 201 18336255799549626547 13004483 165 18268422602263575506 13134695 92 17836922670152221431 13140716 1 18339930427655272859 13540713 4 18131066031545152184 13681431 1 17832147503810897081 13690498 29 18270420359784534270 138480 1 16320903410180321535 13911987 19 17179703952851895748 13955234 65 17114670069215013307 14178342 30 18336535050424043026 14223421 5 18269549593619378856 14790565 3 17547296606097911288 14866123 147 18339080372033825323 14955137 171 17330842829632063536 15042514 8 18410863178743763547 15309172 13 17977108959242310528 15927050 60 18050570642677574414 17539 30 18411695491481102943 1813 80 17983314895016763119 18785283 64 17110439144059987875 19591789 44 18049726213509555507 20600515 1 17679284523978133084 20739085 24 17981070787452692051 21033648 29 18051122602263424736 21049683 271 17467917814516276213 21120745 212 18122651558324369668 21304303 282 17759757590846801749 21478907 32 18410292549019792059 21524375 3 18047199548536879633 2255824 54 17187005839335545879 23419403 2 17697008686036707233 23526113 38 17682391803984114611 23557571 272 18265600147482875832 23558518 356 18334579057724220848 23559900 14 18339632426182055018 283562 15 18335697295335788402 3091708 16 9202529140556736489 3380486 145 17625230363255801462 350125 39 18266465308446918009 3729539 64 17187585844857885990 3886686 26 17833509502929575714 59025328 239 17269440495315073495 59755656 520 18124595280075559180 6442390 28 18195254308598306361 6443956 14 17978508964256954187 6669772 16 17693661420122246894 7164475 11 18336830900345193220 7364860 26 17256805023763258657 7399639 24 17985253321769654552 77188 2 18122627420734077781 81228 2 18336266829110025537 9709674 26 18343581824572673398 9925002 15 18189355578722801733 9981440 41 16910820394408424312 > <PUBCHEM_SHAPE_MULTIPOLES> 444.66 7.14 5.76 1.14 10.16 1.81 0.03 -6.19 -0.46 -8.35 -0.27 -0.31 0.37 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 936.542 > <PUBCHEM_SHAPE_VOLUME> 250.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3607 -OEChem-09031415193D 69 69 0 1 0 0 0 0 0999 V2000 -1.1064 -1.1206 0.2665 N 0 0 2 0 0 0 0 0 0 0 0 0 1.3186 -0.9096 0.1091 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2306 -3.9408 -1.8093 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 -2.5557 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0747 -2.4423 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -2.2242 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -0.8793 1.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 -1.0139 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -0.5966 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 0.4413 1.5339 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6997 -0.1222 -0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0185 -1.6304 -2.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 1.3426 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 1.1213 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 0.5415 2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 0.1691 0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 0.9608 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 2.4085 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 -0.3038 3.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 -0.9824 1.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2833 1.8357 -1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 3.5714 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5544 1.4816 -2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 4.8476 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -2.5947 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -3.2319 0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 -3.0032 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2778 -2.2383 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -1.6017 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 0.1202 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1436 -1.4590 0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0774 -1.6107 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3481 0.1994 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 -1.4680 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.8837 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -0.9304 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 -1.7293 -3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -1.8741 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 -0.5752 -2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.3644 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 2.3750 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 1.3214 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 0.8814 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 -4.5801 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -4.1957 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9469 1.5891 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7374 0.2237 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 0.4091 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 1.0422 1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 1.0389 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0287 -0.0832 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 2.7202 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 2.2235 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 -1.3730 3.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 -0.0672 4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6982 -0.1063 4.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 -1.1269 2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4554 -0.7708 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5135 -1.9171 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4182 1.7131 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 2.8915 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 3.3184 -1.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3757 3.7460 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4397 1.6309 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6557 2.1149 -3.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 0.4375 -2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 5.1453 0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 5.6658 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 4.7149 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 24 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3607 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 87 84 113 134 167 170 93 152 90 120 166 110 201 191 193 86 21 56 177 187 200 88 108 186 197 178 117 179 26 23 144 95 118 60 122 138 168 158 195 115 128 165 135 180 188 181 202 109 68 62 136 199 133 77 22 174 189 54 28 51 173 50 94 123 107 129 71 172 204 97 92 161 194 85 196 141 7 70 175 156 147 81 58 96 160 91 157 55 130 112 150 102 31 106 142 19 145 127 52 163 64 80 149 190 192 37 41 154 79 73 33 125 27 131 99 29 42 65 8 47 203 48 101 44 76 25 124 119 43 104 24 10 3 132 182 169 155 72 139 153 146 40 105 35 176 140 126 83 32 148 15 205 114 30 75 12 69 143 82 14 162 57 49 137 66 183 78 121 53 61 39 151 103 18 5 38 2 45 164 184 198 111 63 67 46 116 100 34 36 159 59 185 17 98 171 89 16 13 20 74 6 11 4 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.81 2 -0.81 3 -0.99 4 0.27 44 0.36 45 0.36 5 0.27 6 0.27 7 0.54 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 cation 1 19 hydrophobe 1 2 cation 1 20 hydrophobe 1 23 hydrophobe 1 24 hydrophobe 1 3 cation 1 3 donor 5 10 13 15 17 21 hydrophobe 5 11 14 16 18 22 hydrophobe 6 1 2 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000E1700000001 > <PUBCHEM_MMFF94_ENERGY> 23.4993 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.851 > <PUBCHEM_SHAPE_FINGERPRINT> 11370993 144 16877656842901974698 11582403 64 17677874765905052727 11725454 13 17749941168820392303 12549972 3 16300879495985360792 12788726 201 17483404405913885182 12892183 10 16951140589246270586 13402501 40 17823124649432582997 13583140 156 17967256385969437899 14289585 56 17769100046832600100 14957384 54 18261103106228361744 21475661 188 17894622656265186461 21860390 5 18192707852115228341 22907989 373 17557991928814460079 238 59 18340195311510942253 2838139 119 18115288009078769381 5252454 2 17907036297473317176 633830 44 17274280347715743058 7615 1 18053093214983617650 > <PUBCHEM_SHAPE_MULTIPOLES> 478.97 10.4 4.42 2.85 0.81 3.61 -1.24 6.05 -1.64 -3.48 2.76 4.69 -0.86 0.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 904.954 > <PUBCHEM_SHAPE_VOLUME> 296 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3455 -OEChem-09031415193D 65 68 0 0 0 0 0 0 0999 V2000 -8.6280 -3.4349 -0.6568 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 5.1463 -0.7205 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -0.8194 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 0.2165 0.4889 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 -0.6883 0.4541 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.0864 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 -1.1937 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 0.7214 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 -1.5583 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 0.5636 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 -1.0358 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 0.1275 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -0.4729 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2357 0.5020 1.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 -0.3202 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4290 0.0449 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 -1.1564 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2512 1.1470 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9733 -1.2204 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9889 0.8867 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3926 -1.8164 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 1.6524 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3116 -1.2662 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8621 1.9926 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0775 -1.6436 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0931 0.4634 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6373 -0.8019 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5210 -2.5863 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 3.0035 -1.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4398 -2.0359 0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0379 3.3436 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5445 -2.6960 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6031 3.8490 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 2.1315 0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 1.0185 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0371 -1.4084 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 -1.8512 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 0.9347 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 1.3866 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5852 -2.6034 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -1.4903 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7896 1.6533 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 0.1399 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5329 -0.7057 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -2.1267 -0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 -0.9559 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8694 0.5983 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -0.9042 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 0.6147 0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2890 1.5880 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 0.0594 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8917 -0.4159 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 -1.8860 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5726 1.8738 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 -1.7387 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 1.0134 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 -0.7615 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2021 1.6150 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5010 -2.6289 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5288 1.1184 -2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4969 -1.1316 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6041 -3.0987 -2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 3.3971 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2365 -2.1222 1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5124 4.0025 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 52 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 53 1 0 0 0 0 20 26 2 0 0 0 0 20 54 1 0 0 0 0 21 28 1 0 0 0 0 21 55 1 0 0 0 0 22 29 1 0 0 0 0 22 56 1 0 0 0 0 23 30 2 0 0 0 0 23 57 1 0 0 0 0 24 31 2 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 29 33 2 0 0 0 0 29 63 1 0 0 0 0 30 32 1 0 0 0 0 30 64 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3455 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 13 41 10 36 18 28 20 26 32 40 15 7 42 37 34 12 29 30 24 11 39 9 38 2 19 25 27 21 23 33 16 35 4 14 43 31 17 22 6 3 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.19 10 0.27 11 0.27 13 0.28 14 0.14 15 0.57 16 -0.14 17 -0.14 18 -0.14 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 0.19 33 0.19 4 -0.81 5 -0.81 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 3 acceptor 1 4 cation 1 5 cation 6 16 19 20 25 26 27 rings 6 17 21 23 28 30 32 rings 6 18 22 24 29 31 33 rings 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000D7F00000001 > <PUBCHEM_MMFF94_ENERGY> 74.8042 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 11101153 10 18262519320640589085 11135926 11 15697999622154487604 11315181 36 14056715743215502663 12082328 90 18409446977728673822 12104220 1 18260269677148205355 12522641 33 12973877106037863456 12539745 222 18060423530214874489 14118638 360 18187357714444735731 14279260 333 15626236701343712531 15461852 350 18335417980405640286 15554971 5 17676482831766155512 1577012 14 18040994000026636272 16989713 51 18130778006290024895 17686467 74 18040998492003524721 21792961 116 17561082484069480219 21927370 108 18261961847255163201 232437 2 18131637803335571294 283562 15 18261666014266384179 335507 130 18342179989922963366 3711267 37 16298396760549794180 4353968 344 18412539916732942895 6126387 218 8358261436604082238 6523845 18 17060335249432863847 6691757 9 16370734724797800186 6703917 75 18113623400146240858 9953998 17 10303815380131719562 > <PUBCHEM_SHAPE_MULTIPOLES> 648.75 36.97 3.98 1.24 88.99 4.11 -0.18 -15.49 -8.57 -14.41 -1.19 0.13 0.16 -0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1374.296 > <PUBCHEM_SHAPE_VOLUME> 363.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3442 -OEChem-09031415193D 26 26 0 0 0 0 0 0 0999 V2000 -3.8158 1.3126 0.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 -0.9295 0.5897 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 1.1248 -0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 0.0089 0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 -0.1090 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 0.0525 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 -0.1170 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 0.2106 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0451 -1.3084 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 1.0621 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -1.2847 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -0.0535 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 0.0306 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8466 -0.8384 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 0.9170 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4145 -1.0236 -1.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 0.7218 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 -0.8674 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 0.8883 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 -0.6252 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 1.1399 1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4499 0.2377 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 -2.2575 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 2.0221 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8337 -2.2126 0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 1.3572 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 13 2 0 0 0 0 3 10 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3442 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 15 19 6 21 16 11 9 17 13 8 20 18 3 22 12 7 14 10 4 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.65 10 0.16 11 -0.15 12 0.4 13 0.63 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.5 3 -0.62 5 0.14 7 -0.14 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 1 2 13 anion 6 3 7 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000D7200000001 > <PUBCHEM_MMFF94_ENERGY> 24.1083 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.518 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 18040433304240169268 11132069 177 18412550894220763517 11401426 45 18410853257321596661 114248 4 8430311347150901650 12119455 92 17275101713256249646 12251169 10 18410009961994289100 124424 183 17458062677374988021 13214271 11 18343018887356337573 13675066 3 18409733954268463550 13690532 89 16153706527148798922 14943859 89 16774076271891241806 15048467 5 14045750305008771195 15219456 202 18059581235034873406 16945 1 18337126617464969583 17846911 113 18343584031869319740 17870717 6 10665222597566499176 187816 3 9871750204290916854 19026448 4 17131846334540981167 19026448 5 16298681550265381935 200 152 14634865349484045452 20374829 77 11097850804991306008 20645464 45 18131635594687964710 20645477 56 17989483039800920644 20645477 70 13479125775643808432 20871999 31 9079125461793557938 21119208 17 11384114154972704394 21293036 1 10519985958927182822 22485316 2 13262397782548442672 22926399 37 14836403653322947610 23402539 116 18341604936814589687 23402655 69 11095898033411480627 23532345 42 18410020939556177582 23559900 14 18270418091930856846 2748010 2 18048047272276071951 42 15 18040152903485122698 449060 50 17346602984390917190 > <PUBCHEM_SHAPE_MULTIPOLES> 250.81 9.12 1.2 0.89 7.23 0.04 -0.03 -0.95 -3.73 -0.91 0.04 0.6 -0.01 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 509.958 > <PUBCHEM_SHAPE_VOLUME> 145.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3396 -OEChem-09031415193D 66 70 0 1 0 0 0 0 0999 V2000 -3.1798 3.3759 -3.9442 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 -4.3594 0.5724 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 2.9173 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -0.3226 -0.3767 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1347 1.2038 1.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7109 1.4931 -0.2312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.6741 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 0.1831 1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 1.1665 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.0263 2.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 1.9422 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 1.8506 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 0.1839 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 1.9084 2.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -1.5945 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 2.0135 2.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7295 0.6223 1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1298 0.6803 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6656 -2.1281 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -2.4384 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 1.4111 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7961 -0.6877 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 -3.4065 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3446 -3.7169 -1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 -4.2009 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 2.7702 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 -0.7607 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 0.6899 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9992 -1.8036 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 3.4390 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7801 -2.0116 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 1.3588 -2.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -3.0544 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 2.7334 -2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -3.1584 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 0.1828 2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 -0.8556 1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 0.3389 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5738 1.8089 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8251 1.9953 2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.5054 3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4733 2.0927 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 2.9383 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7195 0.2778 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 -0.4059 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 1.3609 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 2.9135 3.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 2.1066 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 2.5026 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1135 2.6730 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 0.0192 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 0.1329 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 1.2520 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 -1.5643 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 -2.1097 -1.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -3.7840 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -4.3360 -2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 -5.1963 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5558 3.3287 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7876 0.1269 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -0.3725 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 -1.7669 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 4.5090 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8627 -2.0930 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 0.8112 -3.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 -3.9474 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 55 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 60 1 0 0 0 0 28 32 2 0 0 0 0 28 61 1 0 0 0 0 29 33 2 0 0 0 0 29 62 1 0 0 0 0 30 34 2 0 0 0 0 30 63 1 0 0 0 0 31 35 2 0 0 0 0 31 64 1 0 0 0 0 32 34 1 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3396 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 9 20 25 37 26 32 42 6 24 18 27 36 8 22 35 14 23 31 41 11 12 43 5 15 16 34 17 13 40 45 10 4 28 19 38 39 30 29 3 2 33 44 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.19 10 0.27 11 0.27 12 0.57 13 0.67 14 0.27 15 0.1 18 0.29 19 -0.15 2 -0.19 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.19 4 -0.84 48 0.37 5 -0.81 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 0.43 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 4 6 7 12 13 rings 6 15 19 20 23 24 25 rings 6 21 26 28 30 32 34 rings 6 22 27 29 31 33 35 rings 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00000D4400000001 > <PUBCHEM_MMFF94_ENERGY> 104.0035 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.678 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17916325865869570465 10842077 115 18195497377512855621 10928967 22 17132105849397601076 10974685 15 17894922818961269282 11135926 11 18131627894576747312 11227688 84 17917423228942858452 11377469 6 16844749598059840992 11434127 23 18041558143643323086 12633257 1 14549022086788483504 12788726 201 17241589754631256985 13402501 40 18198912585172841091 1361 87 18054239721711543894 14092694 8 18041295338652532184 14251757 17 18337111146644655194 14480069 147 18059857233727749919 14556957 393 16153695549428791911 14910302 57 18408326562426431247 15392192 29 17340144247300865046 15448158 6 17845096353763067895 15537594 2 17060340751217307248 16067690 210 16082805541849511526 17909252 39 17917443003579477522 18365409 1 15889969245901490037 19319366 153 17845934164701448680 19958102 18 18261388885236952863 21033650 10 17169000980186149376 21315759 227 18342741780198284690 22393880 68 18188774938041219762 235170 7 18334012791739763144 32027 91 18051411765305071274 3882209 13 16822200500239409454 4394409 98 17179671564118368211 46194498 28 18261680371477053500 497634 4 18340495555479263337 508706 21 18261669286234930687 613672 6 17913199859306038434 6376802 90 18264765467918532160 6700243 42 18259983769137035997 > <PUBCHEM_SHAPE_MULTIPOLES> 684.92 13.99 5.47 2.85 2.42 4.74 1.55 6.68 2.24 -1.5 1.9 -1.96 -2.61 6.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1485.75 > <PUBCHEM_SHAPE_VOLUME> 373.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3386 -OEChem-09031415193D 40 41 0 1 0 0 0 0 0999 V2000 -5.2489 -0.7521 -0.5604 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 -0.2326 1.5144 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2626 1.3340 0.0532 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9228 0.5594 -0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 3.4020 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 0.2582 0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0921 1.1338 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -1.2259 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 2.6305 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -1.8912 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -1.8928 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 0.4627 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -3.2615 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -3.2630 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 -0.4234 -1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9894 1.2454 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 0.2602 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6338 -3.9473 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 4.8307 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -0.5240 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 1.1448 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 0.1523 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 0.4993 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 0.8655 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 0.9177 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 2.9008 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 2.8564 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.3792 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -1.3685 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4496 3.1621 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 -3.7935 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -3.7970 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 -1.0365 -2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.9537 1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -5.0139 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 5.3862 -0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 5.1294 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0659 5.1274 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 -1.2181 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 1.7624 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3386 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 67 82 53 15 47 39 71 31 78 64 46 76 40 9 26 45 43 24 10 50 61 63 52 54 27 28 51 69 70 18 37 57 56 66 77 44 11 65 60 48 13 8 12 20 55 21 14 34 68 79 32 80 22 16 81 62 49 1 58 72 42 75 30 7 33 29 74 73 36 17 4 38 35 19 23 25 59 6 41 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.34 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 0.27 2 -0.34 20 -0.15 21 -0.15 22 1.16 28 0.15 29 0.15 3 -0.34 30 0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.36 40 0.15 5 -0.9 6 0.42 8 -0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 cation 1 5 donor 6 12 15 16 17 20 21 rings 6 8 10 11 13 14 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000D3A00000002 > <PUBCHEM_MMFF94_ENERGY> 54.3998 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18267018538773492221 11405975 8 18265616481723842913 12107183 9 17837497354278257033 12293681 160 17630056081510841560 12553582 1 18197208140618680190 12644460 14 18342465815421631835 12788726 201 17254293224030992938 13140716 1 18263921206439198386 13533116 47 18335427829419647811 13583140 156 18262511490677247405 13955234 65 18409453582971565874 14790565 3 18123752216592518204 14955137 171 18410852123920040738 15142526 21 17981602976824102200 15842332 3 17916847110899276591 1813 80 18053947251692303854 19784866 34 18268145555382381268 20600515 1 17552921724491071816 20645477 70 18336820910304107711 20832881 197 17899419684232406731 21049683 118 17836058432606967296 21344244 78 18128802067360958905 21421861 104 18341052921494411024 2255824 54 18412542115877303060 23557571 272 16515674516508624125 23559900 14 18338796706760365315 23566358 27 18341895194873157942 23845131 108 18119522395433596154 3091708 16 9328643120310613060 31174 14 18335134237759972438 3178227 256 18336273413975281576 3286 77 17897163528931856659 394222 165 18271526489413191074 458136 41 18337952397884125084 474 4 18338796844231532504 5104073 3 18338526249060597841 59755656 520 18121213449308947932 621550 34 18187921819876118077 633830 44 18199186368369351524 7097593 13 18200585887240404346 7364860 26 18413108338490295964 77188 2 18122342372740163740 81228 2 17042023682594775996 8988823 20 18336819815213885559 9709674 26 18335987484827470795 9841814 1 18265615390353815146 9999458 23 18410014364520598684 > <PUBCHEM_SHAPE_MULTIPOLES> 420.08 9.31 5.06 1.18 14.4 2.67 -0.08 2.59 -1.44 -11.28 -0.27 0.06 -0.74 -0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 884.438 > <PUBCHEM_SHAPE_VOLUME> 238.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3374 -OEChem-09031415193D 31 33 0 1 0 0 0 0 0999 V2000 -3.2560 3.0859 -0.2159 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 2.3970 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9855 1.2594 0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2703 -0.7833 -0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 -1.3372 0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -2.6948 0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8028 -2.7296 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7894 -1.7382 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 -0.2302 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -0.3787 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 1.0756 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 -3.2140 -1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 -1.1208 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9913 0.7456 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0951 0.0676 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2433 1.2786 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0681 2.1918 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4485 2.0219 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 0.1034 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -3.3693 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6451 -2.4813 1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -3.7396 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 -1.6802 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 -2.0782 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 -3.2870 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9897 -4.2114 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1285 -2.5537 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 -2.0439 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 0.6299 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 3.1966 -0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9645 1.3204 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 31 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3374 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.19 10 -0.14 11 0.09 13 -0.05 14 -0.15 15 0.03 16 0.47 17 -0.15 18 0.19 19 0.71 2 -0.57 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.5 4 -0.57 5 -0.57 6 0.37 8 0.14 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 15 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 19 anion 6 5 6 7 8 9 10 rings 6 5 9 11 13 15 16 rings 6 9 10 11 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000D2E00000001 > <PUBCHEM_MMFF94_ENERGY> 50.1814 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.139 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18268687542697301000 10411042 1 17905328785916803074 10493431 412 18267872692121028513 10608611 8 18341047505999813912 10967382 1 18049441439781709681 11578080 2 16986298645822664723 12173636 292 18410570673821616436 12553582 1 17545606011942582038 12730499 353 17828761743144331821 13140716 1 18048316940013269354 13380535 76 18265893562500239871 13583140 156 14476697298709103486 138480 1 16968575184461353387 14178342 30 18262783169039212776 14223421 5 18124312963517431872 14790565 3 18122078511056257628 15309172 13 18338524014770560441 15442244 35 18408320012701518706 16752209 62 18409722976068304299 16945 1 18335143110972488731 17804303 29 18411144670678660608 193761 8 18121501512000280900 19591789 44 18121221974053703858 20510252 161 18342740744878798289 20871998 184 18341899652843391631 21041028 32 17902238037208276483 21524375 3 18337104540985077127 22182313 1 18270418086945143326 23184049 29 18193274319936787304 2334 1 17761212519671513970 23388829 49 17116351217760435079 23402539 116 18199742712678973447 23419403 2 14689717909914070447 23558518 356 18187930641854669976 23559900 14 18341895135629461982 238 59 17177673820479000717 25 1 18122059806367305125 257057 1 17693084584465249279 2748010 2 18339370638707961126 3071541 12 17619631276611974729 3084891 72 18197494013694135896 3091708 16 9199438396370465625 335352 9 18265614273804334012 34934 24 17762335116906683555 350125 39 18409458006951949913 352729 6 18338802221203175624 5104073 3 18410854378477146048 54173680 148 18336267962902237794 559249 180 18263924350772575130 5939293 188 16969979265147130131 6992083 37 17838634588155692787 7364860 26 17692811493211855463 81228 2 18191576660750452849 84936 182 17695616364591715577 8809292 202 18408326604938286914 9709674 26 18341896316191684510 > <PUBCHEM_SHAPE_MULTIPOLES> 361.15 5.55 3.71 0.76 5.1 0.46 0.08 -1.41 -0.34 -2.81 0.5 -0.1 0.41 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 799.159 > <PUBCHEM_SHAPE_VOLUME> 194.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3372 -OEChem-09031415193D 56 59 0 0 0 0 0 0 0999 V2000 4.7264 -1.7160 0.3908 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 4.8643 0.6196 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 4.3454 -1.1054 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 4.1006 0.8983 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0801 0.5687 1.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 0.2513 -0.6959 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5847 -0.2312 0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 -0.9366 -0.6574 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -0.8789 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 0.5904 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4151 -0.5684 1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2805 0.8997 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 -0.0472 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4869 -0.3403 -0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7417 0.0657 1.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 -0.6132 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9791 0.3012 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 0.1393 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0645 -2.2910 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -0.0888 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -2.7600 0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 1.4761 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -3.2196 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 2.5354 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8022 0.9812 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4404 -4.1026 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 2.2880 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 -4.5518 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 -4.9944 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5353 3.9326 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3828 -1.7967 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 -1.0779 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8476 1.4766 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3109 -0.2281 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 0.2513 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 -1.4538 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0967 1.8157 -0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1004 1.1028 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9456 -0.8987 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 0.8168 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 0.5037 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 -1.1870 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 -0.7767 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 0.9345 1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5874 -1.4266 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 0.2418 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8928 1.1731 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2174 -0.5791 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 1.7401 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -2.9659 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8033 0.8066 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 -4.4685 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9657 3.0943 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8601 0.6981 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -5.2412 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 -6.0292 0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 17 1 0 0 0 0 5 54 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 29 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3372 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 33 23 36 13 42 40 9 16 22 18 26 34 30 14 2 8 35 27 38 37 28 5 10 32 6 29 31 39 25 19 21 20 11 24 4 7 41 12 3 15 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.2 10 0.27 11 0.27 12 0.27 13 0.27 15 0.27 16 0.37 17 0.28 18 0.1 19 0.1 2 -0.34 20 0.1 21 0.1 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 4 -0.34 49 0.15 5 -0.68 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.81 7 -0.81 8 -0.57 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 5 acceptor 1 5 donor 1 6 cation 1 7 cation 1 8 cation 6 1 8 18 19 20 21 rings 6 18 20 22 24 25 27 rings 6 19 21 23 26 28 29 rings 6 6 7 9 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000D2C00000001 > <PUBCHEM_MMFF94_ENERGY> 81.6168 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.704 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 18270668862460336855 10165383 225 18260556645392998798 10411042 1 18051132485004264958 10816530 23 18048316935686465570 1100329 8 18267010847483460592 11505856 67 17040086900983424989 13533116 47 18336271137574276275 13583140 156 18336535024359009503 13785724 45 17983585099920265255 13955234 65 18409726248933792707 14400156 188 18335143033912036954 14565420 104 18341610477174682315 15475509 84 17761768469213416638 15483637 11 18050283661500094781 15950262 2 15623658480284411570 19319366 153 18272646900293826537 19427546 62 18338518663230805339 1979834 28 18187086169648158669 21049683 271 18188780435905626030 21130935 74 18335711499636895555 21344244 78 18199737055689736130 21792934 111 18113903724751951269 22033318 11 17771366192412450209 22122407 14 18129958853237820825 23559900 14 18336257951776471919 23845131 108 18192427691451620906 3178227 256 18408038507865992722 394071 54 18271814493009463643 4058900 60 18267039425236440936 4144715 1 18260836952080809433 5104073 3 18265617572798179057 57527573 199 17271701061679236552 57816373 69 18269277855476733215 68570916 9 18271807952491618775 86090 222 17531537486035598131 8988823 20 18410578349540246775 9777508 108 17905885134847745178 9896288 288 17257924327255001840 > <PUBCHEM_SHAPE_MULTIPOLES> 578.6 16.2 6.3 1.16 48.56 0.93 0.23 2.36 -6.23 -13.12 -1.2 0.96 0.18 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1218.434 > <PUBCHEM_SHAPE_VOLUME> 329.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3336 -OEChem-09031415193D 49 51 0 1 0 0 0 0 0999 V2000 -1.5984 2.3597 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 0.4111 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 1.4889 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 1.3132 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1056 0.6155 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -1.0173 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 2.2006 -0.4816 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5440 0.8611 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8236 3.3655 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 0.1963 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -1.6438 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 1.2118 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 -1.6392 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 0.3028 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 0.2292 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 0.3827 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -2.9520 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6915 1.3982 1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -2.9473 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 0.9836 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 -3.6036 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -0.9301 1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9824 -1.0037 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -1.5834 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 0.5611 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.4326 1.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 2.4888 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 0.3194 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 1.3685 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 2.2562 -1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 3.2745 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 3.2840 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 4.3259 -0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 3.3898 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -0.2736 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 -1.1660 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 1.5326 1.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 -1.1400 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4422 0.7976 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 0.6735 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2421 0.0592 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -3.4613 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9194 1.8619 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -3.4546 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 1.1275 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 -4.6215 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -1.3790 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 -1.5123 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9933 -2.5427 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 18 2 0 0 0 0 12 37 1 0 0 0 0 13 19 2 0 0 0 0 13 38 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 23 2 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 2 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3336 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 35 45 39 31 49 50 7 36 30 2 11 43 28 42 37 41 24 48 40 23 29 14 22 18 6 38 4 25 32 47 12 9 27 10 17 13 5 21 16 33 46 8 15 19 26 34 44 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.9 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 31 0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.14 6 -0.14 7 0.41 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 1 1 donor 6 5 10 12 16 18 20 rings 6 6 11 13 17 19 21 rings 6 8 14 15 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000D0800000001 > <PUBCHEM_MMFF94_ENERGY> 70.1583 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17978766207318630794 10366900 7 18412536613950753249 10616163 171 18408890607665201829 1100329 8 18122058964469117757 11488393 25 17772485503460055014 12422481 6 18264190445233944562 12596602 18 16951127412413207048 12788726 201 17901673992481163334 12839892 36 18261099752001328770 12930653 34 18339081493136080677 13140716 1 17976538639145543106 13402501 40 18411140281438414131 14178342 30 18262527996168429013 14251751 93 18343582957953416247 14787075 74 18059570364309428480 14790565 3 18336270123751251564 14866123 147 18338505448318367530 17349148 13 17676214579928567341 17980427 23 17530977885697575772 18681886 176 18260269689732660428 19591789 44 18339080389587928934 20028762 73 18199468942409550351 20197701 30 18412259536962290818 20261772 1 18340207504553570366 20681651 13 18200595774951608361 21033648 29 18201707471075029864 22393880 68 18268998583036451365 22956985 138 17752759139676737074 23559900 14 17907568138819766859 392239 28 18342739671332159529 463206 1 18121500426328616623 469060 322 17970325204727516591 474229 33 18409730690035094974 5104073 3 18338799992115065233 5309563 4 18265340693594990571 59755656 215 18408318870282721325 6442390 28 18411136940022423054 81228 2 18050268560863586716 9709674 26 18194122911259483663 9981440 41 18260268538522962203 > <PUBCHEM_SHAPE_MULTIPOLES> 488.93 11.5 3.62 1.27 3.05 1.59 -0.16 -4.85 -1.24 -1.92 -0.08 0.17 0.3 0.81 > <PUBCHEM_SHAPE_SELFOVERLAP> 1046.319 > <PUBCHEM_SHAPE_VOLUME> 268.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3229 -OEChem-09031415193D 40 42 0 0 0 0 0 0 0999 V2000 -2.1154 2.6499 -0.4619 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 2.2611 -0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2271 1.3101 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 -0.8127 -0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 0.1116 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 -0.5684 0.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 -1.4794 0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7903 -0.6745 0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -1.2155 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 0.8073 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9642 -1.1588 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 0.7905 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 0.3609 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 -0.4328 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0289 0.8663 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.6599 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.9148 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -2.8059 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 1.1357 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -1.2162 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 -0.0191 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 -3.5675 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 0.0828 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -1.9319 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 -1.5742 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 1.8492 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 0.3090 1.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 -0.5842 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3221 -2.1742 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 1.2155 1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4543 1.4244 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7506 -0.5400 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4711 2.9286 -0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -3.3785 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.7698 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -2.1026 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -3.0580 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 -3.6714 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -4.5712 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 1.4170 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 2 0 0 0 0 3 23 1 0 0 0 0 3 40 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3229 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.19 10 0.37 11 0.27 12 0.27 13 0.41 14 0.41 15 0.09 16 0.19 17 -0.15 18 0.37 19 0.47 2 -0.57 20 -0.05 21 0.03 23 0.71 3 -0.65 32 0.36 33 0.15 36 0.15 4 -0.57 40 0.5 5 -0.84 6 -0.9 7 -0.57 8 -0.62 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 2 acceptor 1 21 anion 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 3 3 4 23 anion 3 7 8 14 cation 6 5 6 9 10 11 12 rings 6 7 14 15 19 20 21 rings 6 8 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000C9D00000001 > <PUBCHEM_MMFF94_ENERGY> 66.6836 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.322 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18186800287861162315 10616163 171 18411982468669849479 10906281 52 18187948156662672753 10967382 1 18408886247693004618 1100329 8 18265330792940875714 11488393 25 17772489914302121910 11578080 2 16807843235937081159 12107183 9 17622172265395613705 12236239 1 18131633395944231881 12553582 1 18337941342764827695 12596602 18 17561365097528983721 12839892 36 18265878199513550994 13140716 1 18263649630813453099 13583140 156 14045736024374263925 13836976 161 18334297591015717542 13862211 1 18334853905545353186 14178342 30 18122613968986470192 14787075 74 18342454872108809824 14790565 3 18411141380407093053 14863182 85 18336276660490821198 15196674 1 18410292510180028240 15927050 60 17619916496552670109 17349148 13 17966969421892679441 1813 80 17603878758436446437 18681886 176 18341325686636141616 19591789 44 18339078297527204086 200 152 18413668019894697985 20028762 73 18272647982504902950 20645477 70 18335136480038966263 21054139 6 18270953648308894999 21197605 99 18193004935573525659 21267235 1 18409738369568631835 21421861 104 18044092354668225979 21673915 165 18412263921849560971 21709351 56 18335135388864130917 23402539 116 18413385449506044269 23559900 14 17834383536646937242 26918003 58 17675928707374655897 2871803 45 18334852814101206127 335352 9 18408887347220476550 33824 294 18408041788487887810 34797466 226 16558477498913353624 34934 24 18337950091755517507 350125 39 18409730668708620580 465052 167 17894634755546391890 474229 33 18409165528184364482 5104073 3 18263922133867597368 5486654 2 18339645637232614100 59755656 215 18335702693624298295 9709674 26 18263088734297965571 > <PUBCHEM_SHAPE_MULTIPOLES> 428.52 11.23 2.84 0.77 3.44 1.58 0.02 -0.63 0.73 -0.84 -0.43 0.34 0.09 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 923.278 > <PUBCHEM_SHAPE_VOLUME> 235.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3213 -OEChem-09031415193D 33 36 0 0 0 0 0 0 0999 V2000 -1.4359 1.7331 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2492 -1.2304 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 1.0569 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -0.4337 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 1.5504 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1319 0.6270 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 -0.7559 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 0.8546 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -2.7022 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -1.5315 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8707 1.1030 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0552 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 -1.6243 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2247 -1.2993 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7279 -0.0005 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 0.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 2.7380 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 -3.0584 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -3.3013 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -2.9396 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -2.5596 -0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 3.3201 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 3.3195 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3987 3.6159 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 2.1144 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 2.1023 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -2.7037 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 -2.1424 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8032 0.1585 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 0.3955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 1 20 1 0 0 0 0 2 16 2 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3213 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 0.03 10 -0.15 11 0.14 12 -0.15 13 0.14 14 -0.15 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 0.16 2 -0.62 20 0.27 24 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.15 5 -0.14 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 cation 1 1 donor 1 2 acceptor 5 1 3 4 6 10 rings 6 2 8 9 15 16 19 rings 6 3 4 5 7 8 9 rings 6 6 10 12 14 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00000C8D00000001 > <PUBCHEM_MMFF94_ENERGY> 59.3521 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.726 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18411130342573068963 10608611 8 18408881854469306349 10616163 171 18411702123169375887 10967382 1 18410573968129993414 11132069 177 18410006624314109250 11471102 20 18410289216161690901 11680986 33 18119251906925069914 11806522 49 18410011056678141085 12011746 2 18410014346939698678 12032990 46 18411984628869146086 12236239 1 17847062199206751543 12403259 226 18408598184500693317 13140716 1 18194401314812325433 13221675 6 18410854360801312775 13862211 1 18410568479156845674 14790565 3 18337681930925120004 15196674 1 18410573989451719174 15230672 131 13290806466400182755 15442244 35 18411983529188986137 15536298 74 18342738541713445376 16945 1 18266741479312636484 17804303 29 18410578396304624685 18186145 218 17676479579885165847 19591789 44 18338517568235690887 200 152 18131063844984740303 20028762 73 18129942420181853871 20645477 70 18412261714284136215 21029758 11 18412824689759343857 21267235 1 18411146822130507639 21421861 104 17753893805120434483 221490 88 18263650730488773475 2334 1 18410855451939121358 23366157 5 17969499492975361964 23402539 116 18342730819641991142 23463225 33 18409449180561586820 23558518 356 17683801390823096554 23559900 14 18340763823230727504 2748010 2 18339073800981236412 2871803 45 18335135367204593223 335352 9 18338798905878566765 34934 24 18337947866777965319 350125 39 18410016571954648041 4214541 1 18410856534271204741 5104073 3 18411419509698726393 537710 114 18409454687089643884 69090 78 18341610438330377702 7364860 26 18268992153782158416 8809292 202 18260553346325533923 9709674 26 18337394949662802451 9981440 41 17401198370901412280 > <PUBCHEM_SHAPE_MULTIPOLES> 381.05 8.22 2.54 0.61 2.11 0.34 0 -1.09 0 -0.73 0 0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.744 > <PUBCHEM_SHAPE_VOLUME> 198.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3198 -OEChem-09031415193D 39 41 0 1 0 0 0 0 0999 V2000 2.6426 -0.1559 -2.6541 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 -3.7797 0.6805 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2144 -2.3560 0.4727 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2235 0.4157 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 3.2036 0.5094 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 5.1123 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 0.8583 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4187 2.0481 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0438 -0.3085 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 -0.6331 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7697 -0.8175 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 -0.8502 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -1.0607 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 3.4465 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 4.2185 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6301 -1.8951 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -1.9276 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -2.4501 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 4.6373 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 -2.0753 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 -0.4464 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -2.4759 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3838 -0.8468 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -1.8616 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1061 1.2500 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 1.7893 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 2.3854 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 -0.2864 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -1.5151 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.4688 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 2.7854 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 4.2616 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 -2.3039 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -2.3522 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9583 5.1760 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 -2.5599 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9199 0.3471 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -3.2676 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2154 -0.3588 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 18 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 15 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3198 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 25 63 6 43 27 32 26 53 60 45 42 22 35 12 33 9 56 55 18 4 59 37 14 58 20 48 57 23 73 47 61 2 8 36 41 17 29 7 24 51 44 30 69 46 68 11 66 38 10 16 34 13 15 72 28 21 67 5 64 62 3 39 71 54 19 50 52 65 40 49 70 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.18 10 0.42 11 0.18 12 -0.15 13 -0.14 14 -0.3 15 0.04 16 -0.15 17 -0.15 18 0.18 19 0.08 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 5 0.05 6 -0.57 7 0.42 8 0.26 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 3 5 6 15 cation 5 5 6 14 15 19 rings 6 13 20 21 22 23 24 rings 6 9 11 12 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000C7E00000001 > <PUBCHEM_MMFF94_ENERGY> 55.0388 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 17688843377527919658 121448 382 17478313245985884204 12160290 23 17770233660290007397 12293681 160 17901980700554190900 12403259 226 18334568075677578423 12553582 1 18340220616967711171 12707595 3 18410292553304372367 12788726 201 18265624190757596470 13009979 54 18189342273051008638 13052359 8 17835235641110313740 13134695 92 18339350954846489711 13140716 1 18342453690956101105 13533116 47 18191870231336893907 13583140 156 18192423298264514919 13681431 1 18270678800076039344 13878862 14 18194945556985522965 13911987 19 17900285262266985196 13955234 65 18050573134032198515 14114211 80 17109614502140085765 14251757 5 18192430775306237181 14866123 147 17618215109709411963 15042514 8 18123754158143842385 15842332 3 17826257111400551678 17868525 174 18411417345752932137 1813 80 18130517387115366287 20369508 70 18336824303149196239 20832881 197 18334574629681958835 21033648 29 16702028526414309923 21049683 271 18189059865997758276 21120745 212 18339656529465193500 21344244 78 18200582722361191483 21524375 3 17045130356308566484 22033318 11 17911838806187430339 23559900 14 18264763436762881131 23598288 3 17829917350895946120 23845131 108 17113248400521653491 266924 1 18116734936579648742 3091708 16 9426284171967136305 3380486 145 17838573981982305806 59025328 239 17555970876055592471 6086070 43 18337658764641067495 621550 5 18113332007873019135 6442390 28 17111853124444707353 6786 2 17255969390520567716 77188 2 18410290315557455920 81228 2 18127406757014289000 9841814 1 18340771554097948619 > <PUBCHEM_SHAPE_MULTIPOLES> 483.69 9.34 6.41 1.48 9.21 11.05 0.67 -15.08 -0.42 -0.77 -1.95 -1.17 -0.21 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1014.881 > <PUBCHEM_SHAPE_VOLUME> 276.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 3117 -OEChem-09031415193D 36 35 0 0 0 0 0 0 0999 V2000 0.4366 1.2142 1.2884 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 1.8943 -0.1414 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 2.5308 -0.3252 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6488 -0.3234 -2.1124 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 -0.1632 0.2701 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 -0.1810 -0.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -0.4383 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9367 -1.3544 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 -1.4485 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3346 0.4304 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5581 -0.8371 -1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 -1.5801 2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6009 -2.6279 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 1.4063 0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 1.1106 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 0.3674 -0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 0.4443 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3435 -1.2319 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8456 -1.3027 0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -2.2267 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 -1.4253 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 -1.5701 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7966 -0.3597 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 0.9357 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 -1.7441 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 -0.0477 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5095 -1.0318 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -1.7229 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.7335 2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -2.4744 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -2.6888 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -2.5581 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -3.5632 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 2.2202 -0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 0.9069 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 1.8475 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3117 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 182 46 170 164 38 95 112 56 33 127 18 16 35 61 40 19 185 6 138 51 47 34 125 111 159 2 171 80 99 142 167 67 135 173 162 116 63 82 49 55 86 42 69 77 75 37 50 48 140 28 22 4 78 45 100 53 70 9 184 87 186 169 166 120 165 152 73 172 133 131 90 41 11 62 59 168 108 52 3 181 122 106 60 145 36 141 134 76 115 17 143 44 84 119 81 158 160 117 183 149 23 161 155 118 130 27 7 10 146 97 79 150 129 64 92 126 180 156 15 113 30 93 29 20 31 114 39 32 157 54 65 109 68 137 178 21 71 174 148 105 89 96 132 154 74 12 25 128 176 123 144 88 175 153 139 124 58 91 177 72 151 107 94 85 104 66 83 102 110 43 98 103 24 14 8 5 57 13 101 26 121 147 163 179 136 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.14 10 0.3 15 0.58 16 0.58 2 -0.14 3 -0.38 4 -0.38 5 -0.66 6 -0.66 7 0.3 8 0.3 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 3 acceptor 1 4 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000C2D00000001 > <PUBCHEM_MMFF94_ENERGY> 26.3148 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 12400797 292 18336549416752239128 12553582 1 18336538322471632610 12596599 1 18272100404212592298 12633257 1 18338510846616946211 12932764 1 18040990735160439957 14251739 40 13470130609932960773 14251745 187 17829325035882032538 15375462 189 18186800253406264386 16752209 62 18056476149858271281 18186145 218 18334572455821475020 18522851 12 18260265239681876443 19422 9 18271811279878002181 20442098 301 17986383597667948759 20645477 70 18269826674538266063 23559900 14 17987808397270706663 23598291 2 18411705412808434613 351380 180 13973678374248572969 58051976 378 18048311446929653284 > <PUBCHEM_SHAPE_MULTIPOLES> 334.71 7.4 2.56 1.82 2.22 0.06 0.08 -0.85 0.12 0.2 -0.34 -1.18 -0.74 -0.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 578.367 > <PUBCHEM_SHAPE_VOLUME> 225 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2993 -OEChem-09031415193D 74 77 0 0 0 0 0 0 0999 V2000 6.9190 -0.5312 0.6500 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.8995 -0.4892 -0.6655 N 0 3 0 0 0 0 0 0 0 0 0 0 10.6087 -0.5436 -1.2485 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5758 -0.7075 1.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -0.7320 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -0.6609 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 -0.7220 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 -0.7077 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -0.7192 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 -0.5911 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 -0.6843 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 -0.5356 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6051 -0.6002 1.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5865 -0.4850 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4475 0.6635 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4809 0.6734 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -1.6948 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4543 -1.6845 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7023 0.7031 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7331 0.6430 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7610 -1.7149 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6810 -1.7733 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3508 -0.5078 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3240 -0.6015 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7659 1.8479 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8558 1.8934 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8799 -2.9805 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7485 -2.9312 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2503 1.9502 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3365 1.8569 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3257 3.0774 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4699 3.0892 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5639 3.1289 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7063 3.0714 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 0.1171 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -1.6417 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4384 -1.4970 -1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 0.2641 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 0.1642 -0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 -1.5971 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 0.1136 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0468 -1.6442 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9631 0.1535 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 -1.6118 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 0.3111 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -1.4459 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 -1.5566 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 0.1854 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 0.3480 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5678 -1.3893 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4883 0.2355 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 -1.4546 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 -1.3254 -2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 0.3673 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2603 -2.6563 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1355 -2.7404 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7884 1.8946 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8841 1.9938 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8956 -3.1069 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -3.0830 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4328 -3.8328 0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7687 -3.0402 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7235 -2.9910 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2559 -3.8156 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2096 2.0495 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2969 1.9025 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 3.9980 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9821 4.0374 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9949 4.0895 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1798 4.0059 0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0452 -1.4383 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0892 0.2971 -1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9698 -1.6246 1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0931 0.1046 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 1 17 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 71 1 0 0 0 0 3 72 1 0 0 0 0 4 24 1 0 0 0 0 4 73 1 0 0 0 0 4 74 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 8 1 0 0 0 0 6 37 1 0 0 0 0 6 38 1 0 0 0 0 7 9 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 13 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 19 1 0 0 0 0 15 25 2 0 0 0 0 16 20 1 0 0 0 0 16 26 2 0 0 0 0 17 21 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 2 0 0 0 0 20 24 1 0 0 0 0 20 30 2 0 0 0 0 21 23 2 0 0 0 0 21 55 1 0 0 0 0 22 24 2 0 0 0 0 22 56 1 0 0 0 0 25 31 1 0 0 0 0 25 57 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 33 1 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 1 0 0 0 0 31 33 2 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 M CHG 2 1 1 2 1 M END > <PUBCHEM_COMPOUND_CID> 2993 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 365 331 328 8 121 154 149 123 127 141 311 82 2 17 282 246 367 76 294 39 247 101 12 291 262 342 88 10 173 108 360 238 110 32 15 158 355 201 225 34 233 314 16 312 321 37 292 18 159 73 243 24 204 346 181 36 279 351 5 275 6 182 326 320 336 63 130 42 307 25 67 259 284 38 75 256 122 118 348 66 98 40 281 340 4 57 318 319 133 285 178 228 227 162 28 255 305 334 13 156 200 260 239 203 221 185 104 144 132 33 272 363 179 64 7 155 126 153 11 3 335 276 103 287 140 23 366 90 79 347 186 337 226 324 50 332 229 163 99 105 308 49 345 59 237 53 51 47 100 252 341 245 289 343 97 352 364 58 114 84 180 71 230 106 206 143 22 189 197 31 358 92 157 277 128 69 119 338 95 117 184 152 60 296 273 190 195 304 120 134 138 124 302 192 299 339 270 89 290 344 359 145 357 329 78 74 168 196 44 56 236 94 80 171 55 113 301 264 231 242 212 300 177 208 258 222 250 278 309 161 62 361 175 266 43 267 109 213 214 315 274 174 87 19 27 234 115 29 354 21 297 194 286 131 148 218 298 160 83 111 72 224 205 169 96 295 135 202 209 166 129 188 147 325 150 41 251 137 333 271 353 112 30 219 61 187 9 268 198 210 165 280 167 322 261 269 85 306 35 293 362 77 316 139 350 254 220 215 20 54 207 142 232 263 265 240 241 164 52 327 146 216 253 70 26 288 330 283 136 102 303 193 170 248 93 183 223 172 45 249 125 68 235 244 65 176 257 14 199 211 317 91 46 107 349 356 313 86 191 310 151 81 323 116 217 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.21 13 0.49 14 0.49 15 0.36 16 0.36 17 0.22 18 0.22 2 -0.21 21 -0.15 22 -0.15 23 0.1 24 0.1 25 -0.15 26 -0.15 27 0.14 28 0.14 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.9 55 0.15 56 0.15 57 0.15 58 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.4 72 0.4 73 0.4 74 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 1 15 17 19 21 23 rings 6 15 19 25 29 31 33 rings 6 16 20 26 30 32 34 rings 6 2 16 18 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00000BB100000001 > <PUBCHEM_MMFF94_ENERGY> 128.1444 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.657 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 8862937295745125830 11061554 47 18114456834228630044 11181472 205 18271528585541873858 11966995 178 18409451385050785382 12013929 94 18337109081594535283 12082328 90 18411412921883993191 12089408 11 18410289211708883687 12144603 126 18410573985151490119 12522641 33 18412543197645826223 12539765 74 18343301453260861046 12559415 86 17988093196657443196 13947947 74 18333729122672840834 14118638 360 15769785614902763142 14428016 248 18408042918079974365 15145343 6 18202562895257534427 15530121 191 18114453509560303948 15840311 113 18334296496627368660 1754911 235 18410009944682551190 17686467 74 17894910741987745973 21772524 286 18268710498786820737 22164985 6 17418369220516108643 232437 2 18410575084674219554 437795 160 7925911469560191911 45270241 37 18413109464421061454 4625314 4 18343582958375760070 67123 10 18334575750109019667 9962374 69 14851892499520183055 > <PUBCHEM_SHAPE_MULTIPOLES> 679.78 51.8 3.31 1.04 0.89 2.02 0 12.25 -0.19 -0.12 -0.03 0.04 -0.17 -1.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 1448.415 > <PUBCHEM_SHAPE_VOLUME> 374.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2955 -OEChem-09031415193D 29 30 0 0 0 0 0 0 0999 V2000 -0.0023 1.6190 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0238 2.3500 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 2.3490 1.2596 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8311 -1.8505 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -1.8584 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 0.5999 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4354 0.5819 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9854 0.1926 1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 0.1896 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 0.1932 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 0.1899 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -0.6214 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 -0.6263 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 -0.6206 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 -0.6258 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 -1.0280 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6766 -1.0339 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 0.4927 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 0.4912 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 0.4906 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5512 0.4882 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5486 -0.9333 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 -0.9390 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -0.9324 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -0.9386 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 -2.1455 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 -2.1449 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 -2.1554 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -2.1549 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 4 16 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 17 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 14 2 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2955 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 1.32 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 0.1 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.4 29 0.4 3 -0.65 4 -0.9 5 -0.9 6 -0.01 7 -0.01 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000B8B00000001 > <PUBCHEM_MMFF94_ENERGY> 51.6303 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.612 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 11386363759810649263 10618630 7 18412829062225649822 11046707 91 18340769247774175294 11543360 7 15719397251885759350 11578080 2 18410564089553284164 11640471 11 9078836208340735513 122479 349 9799396841725337330 12251169 10 15697999638896415053 12363563 72 18409448089539692743 12507560 40 14907910335847194378 12633257 1 15626219143295580915 12707595 3 18260546761818564705 12892183 10 15769785614902574730 13296908 3 18410567392382205877 14252887 29 18341044224359826992 14341114 328 15051447266595864523 15342168 16 9727639405909306787 1741750 31 9871454427215645756 1798214 55 9799695912903816227 1813 80 18341908384643747484 18186145 218 11891330911569046696 193927 3 18410583880761837090 19765921 60 8574439690495612981 19862831 5 16226047781900903394 200 152 17458350710682395914 20112054 13 10735875079825805458 20361792 2 18409166627579902413 20388580 30 18261678172168591261 20645477 70 18116428335796466031 20671657 53 17967534566832806644 20871999 31 16732982011923428159 21713013 43 16878230843664005435 21731228 192 12751234804935721012 21731516 1 18410580586521706689 22646028 28 18410575084668678471 23402539 116 18334578989020529178 23402655 69 14345791621912229150 23403322 49 18260827059874418714 23557571 272 17458891734438044076 25 1 12829486996155869100 27216 239 11239701003224404903 3082319 5 15719389525207789411 3286 77 17846495937369497154 4028521 119 12612753518793669655 465052 167 18264499541140203375 5262128 65 16081378439885690134 633830 44 11170179926650638483 7097593 13 15338838638287302550 7970288 3 18410577283687490759 81228 2 18198060266098242953 83771 10 18413111658078106900 90316 7 16415488159795090033 > <PUBCHEM_SHAPE_MULTIPOLES> 332 8.1 1.89 1.47 0.08 0.73 0 -6.89 0 -0.01 0 0 0.18 0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 702.794 > <PUBCHEM_SHAPE_VOLUME> 186.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2913 -OEChem-09031415193D 43 46 0 0 0 0 0 0 0999 V2000 -4.0233 -0.2293 0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -0.0937 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 1.1116 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9947 -1.4054 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2816 1.0389 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 -1.3816 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -0.0057 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -1.2558 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 1.3367 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1268 -0.2549 1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7203 -1.4864 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 1.6747 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -2.2164 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 2.2803 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -0.5635 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 0.7756 1.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -2.6936 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 2.9657 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -3.4007 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 3.5502 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 -3.6409 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 3.8941 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 2.0814 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5777 1.1416 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -1.5786 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4047 -2.2850 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 1.1676 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 1.8780 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7032 -2.3120 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 -1.3677 1.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7087 -1.1771 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 0.5748 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 -0.1866 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 -2.0443 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1092 2.0293 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -1.0430 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.2788 2.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 -2.9081 1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 3.2622 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4264 -4.1313 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 4.2659 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 -4.5638 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 4.8833 -0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2913 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.81 10 0.27 11 0.03 12 0.03 13 -0.15 14 -0.15 15 -0.18 16 -0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 3 0.14 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 43 0.15 5 0.27 6 0.27 7 -0.06 8 0.03 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 cation 6 1 2 3 4 5 6 rings 6 8 11 13 17 19 21 rings 6 9 12 14 18 20 22 rings 7 7 8 9 11 12 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000B6100000001 > <PUBCHEM_MMFF94_ENERGY> 85.3812 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.388 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 17759200095850596908 11578080 2 16588852499857457935 12422481 6 18195781035002808208 12714826 92 17550105862074364662 12716301 132 17040329338875287466 12788726 201 17685509649540831482 13140716 1 18194687192236015665 13681431 1 18266478536803387922 14022347 108 17756981212533736625 14223421 5 18261672679390599169 14363568 33 18411978049179897264 14790565 3 18339080497094512712 14817 1 12143120255450954064 14955137 171 18411704305096651792 15906896 17 17183069579086394710 1601671 61 18412262826875474288 16945 1 18267563819162249300 17357779 13 17621012293070450813 19591789 44 18265892643625255940 20510252 161 17331675748144225982 20600515 1 17536013485907374116 20739085 24 18412539890910261794 21524375 3 17831017192951776333 21731228 192 17977102684384437137 21756936 100 16668816978464680356 23419403 2 17195976295039652928 23557571 272 17619903960149723126 23558518 356 17691401232579836326 23559900 14 18410581673929167415 2748010 2 17622122856128685240 3091708 16 9143660171287712695 3380486 145 17769058312530142142 3610482 184 16379464018595847156 4409770 3 17400073072189159615 576247 118 18124030126824766966 5845 1 10990632486564023180 6287921 2 18341610485648981451 6442390 28 17764611088938781139 6786 2 17327514491654170448 7097593 13 18341610400181866563 7364860 26 18411987978780113229 81228 2 17547006329978486348 9841814 1 18113904827740511595 > <PUBCHEM_SHAPE_MULTIPOLES> 447.77 5.47 4.95 1.54 9.74 1.36 -0.26 -1.7 -2.39 -5.58 1.67 -0.6 0.05 0.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 987.814 > <PUBCHEM_SHAPE_VOLUME> 235.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2812 -OEChem-09031415193D 42 45 0 0 0 0 0 0 0999 V2000 0.6462 -0.1889 2.7630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -0.0896 -1.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1342 -0.9044 -3.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 0.0030 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9178 -1.1183 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 -0.0743 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7245 1.3132 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 -1.1960 1.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -1.8700 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 0.9030 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 2.2192 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 -1.1236 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.3563 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1081 0.8548 -2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -1.1218 -2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 0.3259 -3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1925 -2.1817 1.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -2.8556 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7156 0.8308 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 3.3566 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0584 -1.1959 1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 2.4937 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 -3.0115 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 -0.2187 1.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 3.4938 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -1.7775 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2603 1.7234 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7947 2.1549 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 -1.9664 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 0.6113 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 1.8223 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -2.0052 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5086 0.7753 -4.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -2.3156 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7052 -3.4900 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4633 1.5887 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 4.1312 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 -2.0242 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 2.6027 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4356 -3.7760 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 -0.2782 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 4.3787 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 10 19 1 0 0 0 0 10 27 1 0 0 0 0 11 20 1 0 0 0 0 11 28 1 0 0 0 0 12 21 2 0 0 0 0 12 29 1 0 0 0 0 13 22 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2812 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.3 15 0.04 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.69 40 0.15 41 0.15 42 0.15 5 -0.14 6 -0.14 7 -0.14 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 3 2 3 15 cation 5 2 3 14 15 16 rings 6 5 8 9 17 18 23 rings 6 6 10 12 19 21 24 rings 6 7 11 13 20 22 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000AFC00000001 > <PUBCHEM_MMFF94_ENERGY> 138.3281 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 15327494933800213009 12082328 90 8179246101282221763 12592029 89 10303517417007518432 133893 2 10623956130895553887 14787075 74 13119416311146451556 14817 1 12933481017544566340 14863182 85 12509080211276818188 16945 1 13360170470673348165 17980427 26 13023323409862232877 19765921 60 11891921370830333275 20600515 1 12311329308262301389 20602899 9 17257046860529181052 22149856 69 15677642305667945455 25222932 49 15006052851645373471 376196 1 11425268239292675595 513532 50 8132574296897237187 57527452 28 16378072642184687697 81228 2 16477954971401907993 9981440 41 13728609060604177542 > <PUBCHEM_SHAPE_MULTIPOLES> 506.4 4.38 3.6 3.24 3.89 1.19 3.56 -1 -2.43 -4.2 -1.55 0.96 -0.13 0.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1139.277 > <PUBCHEM_SHAPE_VOLUME> 265.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2801 -OEChem-09031415193D 45 47 0 0 0 0 0 0 0999 V2000 4.8378 -1.0542 -1.4359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -0.2626 -0.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 3.9753 0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 0.7185 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -0.7504 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -0.7066 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -1.5197 2.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2041 -0.5128 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0721 -1.3577 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -0.8398 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4152 2.0592 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 2.6787 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 -0.6816 -0.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 -1.0208 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -1.8831 1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 -1.2701 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -1.1872 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7017 -1.4493 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -1.7953 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -1.5731 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 3.8368 0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.5958 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 0.3502 -2.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0614 0.9535 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -2.5460 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 -1.4143 3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8153 -0.5776 2.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 0.5133 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 2.7583 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 1.9270 -0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 2.0099 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 2.7970 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 -0.2464 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -0.9718 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -2.3648 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7832 -1.3725 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -1.6921 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3965 -2.2031 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2191 -1.9067 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 3.6065 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 3.0751 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 4.7875 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 5.5931 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 3.9972 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 4.7333 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2801 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 16 1 17 18 7 14 10 3 5 9 13 4 11 15 12 2 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.14 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.27 22 0.27 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.37 5 0.1 6 0.1 7 0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 cation 1 3 cation 6 5 9 13 15 17 19 rings 6 6 10 14 16 18 20 rings 7 2 5 6 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000AF100000008 > <PUBCHEM_MMFF94_ENERGY> 85.4742 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.387 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 16527839770951606397 10764073 3 13708717005799139863 1100329 8 18265050232719034717 11112662 9 17401493641360296557 11578080 2 17630027266811966850 12788726 201 18192710042659129933 13134695 92 18338236071715117615 13681431 1 18336829804743508436 14617773 55 17825101511193450442 14713325 29 17983018847711746478 14787075 74 18189058758238814396 14955137 171 18267045970935385495 15906896 17 17905604398183130331 16945 1 17095813195178686023 17876694 64 17845954986343866387 1813 80 18202563990342578798 21041028 32 18338252508439291293 21731228 192 17184747992155348808 22112679 90 18198367128868642029 23419403 2 17899378082788982628 23557571 272 18120909760344403954 23559900 14 17387977723267357247 2748010 2 16376100539089360099 35225 105 17832428600904670408 3610482 184 17394213896033944126 394222 165 17483405501114006975 474 4 17766557237231084905 495365 180 17824802672307696567 59554788 248 11383827216718601799 6438718 38 18050304569352522792 6442390 28 17336468540963215889 6786 2 17114103824662408113 81228 2 18046341933661786028 9981440 41 13985243145298275266 > <PUBCHEM_SHAPE_MULTIPOLES> 444.66 6.22 4.45 1.99 1.86 9.56 0.13 -6.21 -1.97 -0.1 1.76 -0.1 -0.48 -0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 933.824 > <PUBCHEM_SHAPE_VOLUME> 251 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2798 -OEChem-09031415193D 60 60 0 0 0 0 0 0 0999 V2000 8.6902 -1.2004 0.6431 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 1.6814 0.1238 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2092 0.4113 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 1.6122 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 1.9838 -1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1528 2.8574 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 0.4846 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 0.5072 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5004 -0.7896 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 3.2640 -1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 2.5875 2.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1348 0.4326 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9528 -0.6763 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -0.6447 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7194 -1.9763 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 -0.7847 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1620 -1.8776 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9170 -3.1788 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2849 -0.0269 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -1.6709 0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6341 -0.1552 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 -1.7993 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 -1.0414 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7735 -0.3909 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0591 0.1415 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 2.5927 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0246 1.3243 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 1.1238 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 2.1737 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 3.7586 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1686 3.0371 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1939 1.2758 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 0.7077 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -0.4775 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 0.6641 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4784 -1.0324 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 -1.6239 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2635 4.1582 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2234 3.2108 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 3.4570 -2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6641 1.7191 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0695 2.5154 2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 3.4425 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.2365 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 1.4080 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9749 -0.4390 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4447 0.1510 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 -0.4278 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -1.6138 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2133 -2.8054 -0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7131 -2.2042 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6807 -1.0662 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1731 -1.6335 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4418 -4.0044 -0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9462 -3.0855 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9512 -3.4373 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 0.6684 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 -2.2649 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3695 0.4420 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 -2.4934 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 8 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 57 1 0 0 0 0 20 22 2 0 0 0 0 20 58 1 0 0 0 0 21 23 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 M CHG 1 2 1 M END > <PUBCHEM_COMPOUND_CID> 2798 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 56 88 4 6 48 45 84 42 1 52 50 47 102 36 89 24 59 15 98 81 46 28 99 25 75 95 71 13 32 18 33 73 103 2 14 101 49 80 60 30 83 85 94 16 20 74 93 39 23 87 65 92 72 64 31 26 91 12 22 37 76 78 79 90 69 41 51 62 35 10 70 53 66 5 8 29 63 86 105 77 9 54 17 40 38 97 19 44 57 58 7 96 55 68 67 11 82 43 34 104 100 21 27 61 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.18 14 0.14 16 -0.14 19 -0.15 2 -1.01 20 -0.15 21 -0.15 22 -0.15 23 0.18 3 0.5 4 0.5 5 0.5 57 0.15 58 0.15 59 0.15 6 0.5 60 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 18 hydrophobe 1 2 cation 5 7 9 13 15 17 hydrophobe 6 16 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000AEE00000003 > <PUBCHEM_MMFF94_ENERGY> 57.1836 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12031792478978986671 106641 1 17988639714651669354 10753850 27 18408884057903417859 11297750 10 18341321276180567161 13073987 5 17845654721391825646 13631057 29 18409728435003314955 13673619 4 18131630097367391441 14068700 675 18412830200751140817 14150022 121 16917077620613292473 15183329 4 15213013843271961343 15461852 350 18114185186442417878 15690457 1 18334855022221409034 20771845 65 18340490075375449185 21095123 293 11959732689696410522 21130935 74 18198623225754487098 21315759 148 17346044347001438220 21360443 89 18411412926047214922 21585482 111 9870932159805538267 22224240 67 13614243681407331357 23389318 12 18187090576775227734 23524908 199 12685356445382884042 23569917 315 18339928100754520742 2838139 119 10809346676266952707 474113 269 15213563574334028202 5219985 9 18411421730851114081 59682541 35 17846774127118440346 59682541 52 14201382868457886834 5969126 39 17968096387231331189 77188 2 18271809077341320065 > <PUBCHEM_SHAPE_MULTIPOLES> 470.22 25.74 3.39 1.33 3.7 1.46 -0.26 -31.94 -0.18 6.43 -0.16 -0.07 1.17 -1.73 > <PUBCHEM_SHAPE_SELFOVERLAP> 902.937 > <PUBCHEM_SHAPE_VOLUME> 290 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2794 -OEChem-09031415193D 55 59 0 0 0 0 0 0 0999 V2000 -6.7741 2.8684 -0.5717 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3273 -1.3447 -1.0583 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 -0.7641 0.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1115 -2.4931 0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 1.1158 0.6377 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 2.8856 0.3546 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -0.2176 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -1.2040 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3098 -2.1902 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 1.0867 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.6108 0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -3.0176 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9513 0.6196 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 -0.6813 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2426 0.0998 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 -2.8027 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 3.7158 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 -4.4122 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 0.5621 1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 0.4964 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -4.1926 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 -4.9976 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 0.5339 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1294 5.0260 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 3.9434 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 1.4173 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 1.3516 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4282 1.8120 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6057 0.8001 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 -0.3205 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8099 0.2210 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6695 -0.8997 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 -0.6289 -0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 1.7492 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -1.4398 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 -2.2150 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 3.3598 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 -5.0511 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 2.0464 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6228 0.2617 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1263 0.1446 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 -4.6435 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -6.0784 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 4.8453 2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7402 5.6846 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 5.5608 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 4.5878 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 3.0100 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 4.4317 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5453 1.7685 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0487 1.6512 -2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 1.4603 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 -0.5296 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7155 0.4406 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 -1.5549 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 33 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 26 1 0 0 0 0 19 40 1 0 0 0 0 20 27 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 33 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2794 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 3 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 46 1 -0.18 10 -0.14 11 0.42 12 0.18 13 0.11 14 -0.14 15 0.1 16 -0.15 17 0.25 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.1 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.3 30 -0.15 31 -0.15 32 -0.15 33 0.18 34 0.15 35 0.15 36 0.15 38 0.15 39 0.4 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.7 7 0.11 8 0.42 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 3 cation 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 17 24 25 hydrophobe 6 15 19 20 26 27 28 rings 6 23 29 30 31 32 33 rings 6 3 4 7 8 9 12 rings 6 7 8 10 11 13 14 rings 6 9 12 16 18 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00000AEA00000001 > <PUBCHEM_MMFF94_ENERGY> 132.1221 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.877 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18193837269917076168 10165383 225 18262237721235953493 10290309 65 18045773495209652405 10675989 125 17760078520089587805 10835480 77 18201152252647939696 10940486 97 18261675968945671501 1100329 8 18410855503315809577 11136131 41 17828765036977280211 11796584 16 18411979174836044114 12643181 29 18411418398136184734 12758862 11 18272931614414467704 12788726 201 18262234405284038824 12857493 111 18198339757527368071 13540713 4 18128527361484542160 13911987 19 18262789654392467421 140371 6 18271258157179285636 14347332 77 18123470750305806647 14415360 78 18264185012137628301 14790565 3 18123755253218117177 14955137 171 18263661686955796105 15183329 4 18342737369588235274 15230672 131 18262516992858284290 15328829 1 17386555861949433088 15439362 3 18195807362915468095 15890870 6 18336543803662922341 15927050 60 18411131412289704575 17492 89 17979637062897135963 19311894 1 18411420647949617611 19319366 153 17531517681540177427 19958102 18 18266181630694907518 20600515 1 18200891641857682488 21307412 95 18200607916819041998 21756936 100 17560532711882935963 22311459 1 18339080394178152336 22440779 20 16520790728865208602 23559900 14 18052249888953521803 23576562 1 18041561467885097053 244849 19 17416669440138501258 283562 15 18126286346165789360 335352 9 18411138026137673500 3383291 50 18411417337004787563 4058900 60 18192153690339893489 4073 2 18342739650537876298 4144715 1 18265614475673227728 484989 97 18264762337736322727 563151 97 18125441900314734953 58902169 19 17603596231783774238 59755656 215 18340206276773010252 6009941 240 18342457045831798902 6371380 46 18342732988300068232 6669772 16 18269840817993081951 6698420 124 18201729418457444299 70251023 43 17832145296219313227 7226269 152 18408326566716318748 > <PUBCHEM_SHAPE_MULTIPOLES> 662.94 16.16 6.13 1.1 26.17 2.19 0.25 -1.24 4.42 -8.13 -0.52 0.12 -0.48 1.68 > <PUBCHEM_SHAPE_SELFOVERLAP> 1444.825 > <PUBCHEM_SHAPE_VOLUME> 359.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2788 -OEChem-09031415193D 18 19 0 0 0 0 0 0 0999 V2000 -4.0284 0.4021 -0.0011 I 0 0 0 0 0 0 0 0 0 0 0 0 0.2055 -3.3240 -0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 2.3236 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 1.7479 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -0.6123 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 0.7388 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 1.0132 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -1.6405 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9767 -0.0088 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 -1.3374 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 0.1485 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 1.4380 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -1.9036 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -2.1391 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -0.0469 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 2.2895 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 2.3482 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 13 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2788 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.08 10 0.08 11 -0.15 12 -0.15 13 0.16 14 0.15 15 0.15 16 0.15 17 0.15 18 0.45 2 -0.18 3 -0.53 4 -0.62 6 0.31 7 0.08 8 0.18 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 hydrophobe 1 3 donor 1 4 acceptor 6 4 5 6 9 12 13 rings 6 5 6 7 8 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00000AE400000001 > <PUBCHEM_MMFF94_ENERGY> 37.5459 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.403 > <PUBCHEM_SHAPE_FINGERPRINT> 10967382 1 18410855443111959335 11132069 177 18343295994040078209 11471102 20 18410288078311920589 12423570 1 15970717787334190999 13140716 1 18410572928864056707 13380535 76 18409165506772831563 14251717 144 18411976949705030231 14325111 11 18410856598600658209 15309172 13 18411146848147926227 15442244 35 17692251833741557033 15775835 57 18409171038405696740 16945 1 18338797814709057255 18186145 218 18412826884803980957 193761 8 17834395618526688069 20510252 161 18272651220978646904 20645476 183 17896617260699699366 20645477 70 18265043653466797735 21501502 16 18194398025041469182 2334 1 18194683893780480963 23402539 116 18271232910949517638 23402655 69 18341037533650261893 23419403 2 15665264798531473865 23463225 33 18263077721769469618 23526114 1 17834678197341928303 23552423 10 18122065299588207175 23559900 14 18198913694387557772 241688 4 17257934788766361939 25 1 18335978688649727703 2748010 2 18265902526023386967 5084963 1 18131069307571282648 528886 8 18411414042295041571 53812653 166 18341890818095475497 7364860 26 18196652887035389903 81228 2 17760918945914615307 > <PUBCHEM_SHAPE_MULTIPOLES> 270.49 4.92 2.74 0.63 2.99 1.78 0 -1.73 0 -0.53 0 0.1 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 563.132 > <PUBCHEM_SHAPE_VOLUME> 158.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2782 -OEChem-09031415193D 43 46 0 0 0 0 0 0 0999 V2000 5.6431 -2.3962 1.1027 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -1.4410 0.4257 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1146 0.5610 -0.4939 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5959 1.0847 1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 -0.8940 -0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 -2.8374 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9745 -1.4772 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 -2.7525 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4929 -1.3080 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 0.1385 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 1.9122 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6443 -0.2417 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 2.2148 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -0.7823 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 2.8665 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 3.5434 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7122 4.1838 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 4.5183 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8635 -2.0120 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -0.0441 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 -2.5128 0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -0.5449 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -1.7793 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0656 -1.2330 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 0.1999 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -3.4581 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -3.2757 1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3621 -1.6823 -1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6664 -0.7840 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 -3.6347 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 -2.6768 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 -1.8998 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 -1.7290 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 0.3888 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -1.0344 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 2.6209 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 3.8134 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 4.9620 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 5.5510 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 -2.6112 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 0.9110 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -3.4781 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1498 0.0363 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2782 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 21 4 24 20 6 22 3 23 19 25 14 1 13 5 26 18 9 17 10 15 16 11 12 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.18 10 0.01 11 -0.15 12 0.4 13 0.23 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 0.18 3 0.05 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 5 0.27 6 0.27 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 cation 3 3 4 10 cation 5 2 5 6 7 8 rings 5 3 4 10 11 13 rings 6 11 13 15 16 17 18 rings 6 14 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000ADE00000002 > <PUBCHEM_MMFF94_ENERGY> 48.0461 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.56 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18341887541810719710 10074138 170 18123180217290100369 1100329 8 18339368470388143985 11045515 52 18260546710400393685 11265709 11 18411143528106726539 11552529 35 18120650232956472490 12160290 23 17829357707851285725 12166972 35 17894633677288593670 12516196 113 18411415145991516318 12549972 3 17751648878077420659 12553582 1 18267047044560963523 12730499 353 17618514615765634211 12788726 201 18336554824031915490 13004483 165 18339633469179113066 13134695 92 18340762766773878287 13140716 1 18413109433396181256 138480 1 14951529770228466360 13955234 65 17907583884575763899 14178342 30 18120652423384836850 14844126 61 18191026694583485674 15042514 8 18267029345111064889 15230672 131 17181939281904662548 15842332 3 17897751781228286894 15927050 60 17332529476495676332 16992727 255 17972867069843271485 17980427 23 17775574143507313569 1813 80 18130797784260988135 18222031 100 18130511928148753318 20600515 1 18201729461149023839 20832881 197 18334013917464365043 21120745 212 18340503174772078684 21250096 35 18409166636265230615 21304303 172 18271808969607512105 21304303 282 17688565192406850549 21421861 104 18053130542322750713 21452121 199 18341332292153625745 21650355 55 18338237055167689082 21731228 192 17474114194089065424 21796203 349 17975730407990029826 22956985 138 18048586320684133146 23366157 5 18047763877512588309 23419403 2 18117815880314958421 23557571 272 18270396071185097598 23558518 356 17975985267096396510 23559900 14 18265041613098992523 255183 313 17911531891587084081 257057 1 18410299107318795477 3091708 16 8921038779104511945 3187 122 18266998649259785064 3298306 158 17618791691867431349 3886686 26 17254803423281183354 4058900 60 17544494392929209837 463206 1 18335139846977744291 5924683 9 18193550074223204026 613672 6 18413671305418858903 6443956 14 18338516472765718897 7471813 234 18272366533634917335 77188 2 18410853291170008629 81228 2 18126868009528264329 9981440 41 17256529617423143144 > <PUBCHEM_SHAPE_MULTIPOLES> 460.26 8.83 5.57 1.1 2.33 6.99 -0.05 -13.35 0.92 -1.65 1.2 0.19 0.2 -1.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 998.159 > <PUBCHEM_SHAPE_VOLUME> 256 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2764 -OEChem-09031415193D 42 45 0 0 0 0 0 0 0999 V2000 -2.2164 2.7826 0.3610 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8091 2.5240 0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 1.4595 0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5985 -0.2899 -0.7262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5285 -1.3112 -0.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 0.1877 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 -0.5181 -0.2456 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1463 -2.7265 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -3.7953 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -3.4159 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 -0.2889 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 -0.9817 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 1.0479 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -0.5519 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7586 0.4786 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 0.8291 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 -1.1171 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 0.2493 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 1.3744 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4277 0.8278 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 -1.0498 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 2.0797 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 1.7904 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 0.4153 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -2.9710 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -3.5196 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9395 -4.7488 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 -4.1162 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -2.9133 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 -1.8387 -0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1885 -1.5547 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 0.2839 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 1.8648 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -1.4308 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 -1.8755 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5769 1.5043 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0399 1.2092 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 -2.0558 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2201 -0.4304 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 3.1098 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8602 -0.4802 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 1.6030 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 42 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 18 2 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 15 23 2 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2764 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 5 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.19 10 -0.2 11 0.1 12 -0.05 13 0.09 14 -0.15 15 0.1 16 0.37 17 0.37 18 0.03 19 0.47 2 -0.57 20 0.27 21 0.27 22 -0.15 23 0.19 24 0.71 25 0.1 26 0.1 27 0.1 28 0.1 29 0.1 3 -0.65 30 0.15 31 0.15 4 -0.57 40 0.15 41 0.36 42 0.5 5 -0.37 6 -0.84 7 -0.9 8 0.07 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 18 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 cation 1 7 donor 3 3 4 24 anion 6 11 13 14 15 22 23 rings 6 5 11 12 13 18 19 rings 6 6 7 16 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000ACC00000001 > <PUBCHEM_MMFF94_ENERGY> 76.708 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.319 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18408317808966662063 10411042 1 17762617291932467350 10693767 8 18059007272870331878 10906281 52 18189074065164900161 10967382 1 18411420609273864578 1100329 8 18267583696603315042 11421498 54 16916798344196074203 11488393 25 17487354650460508454 11578080 2 17243006852713938391 11719270 70 18409157801401256914 11963148 33 18261949751926806883 12011746 2 18410017637148358934 12236239 1 17346883364325137981 12592029 89 18410009918934139026 12596602 18 16988562455092785899 12788726 201 17560237986837333801 12838862 33 18340186570840830093 12839892 36 18337093580629542906 13140716 1 18196653114546980219 13402501 40 18335425711732083395 138480 1 17906169547302855618 13862211 1 18412822503705269246 14178342 30 18196646298882566992 14223421 5 18265332807164428023 14787075 74 18131068264110663440 14790565 3 18339085989719231313 14844126 61 16171157627634025330 15196674 1 18340488854971052132 16728300 4 17462534279844618578 18681886 176 18334856173214518160 19591789 44 18194965368614955251 200 152 18131911555348998025 20028762 73 18201437050980220086 20567600 347 18186520982022518570 20645477 70 18272086050885569879 21033650 10 15721085951664638365 21197605 99 18052546753215434859 21267235 1 18341341045133425125 21421861 104 18189898604501888763 21521721 280 18270686479530273552 221490 88 18265901246065370327 22393880 68 18195815067964952110 22956985 138 17753598054301010994 23366157 5 17826240592703246458 23402539 116 18341607161259456823 23557571 272 17385438792041722197 23558518 356 18118980096015516153 23559900 14 17978217271431876563 23569914 152 16691604928465351453 266924 87 18265048046775463605 283562 15 18342462491608049264 2871803 45 18412546474683617598 3178227 256 18337964470694173336 335352 9 18411701015600037670 33824 294 18410291389246694770 3383291 50 18410571748550709178 34934 24 18341889680488571039 350125 39 18410577314189605124 43471831 8 18337390440226443746 474229 33 18410013260212940602 5104073 3 18270117899085665616 5486654 2 18410861000815510310 59755656 215 18409169891676049590 6138700 20 18410295766556906254 6669772 16 18130793352382656230 9709674 26 18265617585372162759 9999458 23 18410009970505200228 > <PUBCHEM_SHAPE_MULTIPOLES> 454.08 10.98 3.4 0.78 5.32 2.72 -0.03 -1.96 -0.73 -1.74 0.57 0.26 0.05 0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 988.02 > <PUBCHEM_SHAPE_VOLUME> 248 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2726 -OEChem-09031415193D 40 42 0 0 0 0 0 0 0999 V2000 -5.0532 -1.3975 -0.9548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 2.1681 1.4743 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -0.0750 -0.6375 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4307 -2.2659 0.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.3541 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -2.5090 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -2.3789 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 0.1236 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.8901 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 1.1264 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 1.9689 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 -0.6413 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 0.8396 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0396 1.3244 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 2.9282 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 -3.4755 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -2.0201 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 -0.4370 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 1.7983 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 0.5448 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 2.8421 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3749 -1.5192 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 -1.4315 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 -3.4516 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 -2.6139 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -3.2449 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.4981 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3024 -1.4085 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 0.0991 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 2.0910 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 3.7555 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -3.4257 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 -4.3848 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -3.5787 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -1.0938 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2898 -1.8865 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -2.8398 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 1.7329 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 0.7186 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 3.5901 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 12 28 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 14 20 2 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2726 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 12 7 9 18 16 14 20 19 8 13 1 10 17 11 2 5 6 3 15 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.18 10 0.1 11 0.1 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.27 17 0.27 18 0.18 19 -0.15 2 -0.2 20 -0.15 21 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 0.37 7 0.27 8 0.1 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 cation 1 4 cation 6 2 3 8 9 10 11 rings 6 8 10 12 14 18 20 rings 6 9 11 13 15 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00000AA60000000C > <PUBCHEM_MMFF94_ENERGY> 71.7033 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.402 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18409445916745755154 11578080 2 17822291211044196565 11582403 64 12583959869189254606 12553582 1 18048887298843551427 12592029 89 18262236741228990393 12644460 14 18196397882342804841 13004483 165 17324917058905940859 13009979 54 17915748582597659795 13083527 12 18337377267292539567 13140716 1 17695061493972197121 13294875 104 18199456843707794504 133893 2 18041010509163503420 14181834 199 18260268520920807038 14787075 74 17694786620397182727 14840074 17 17968921090468062592 14955137 171 18123491387470605106 15230672 131 15238927833518044647 15475509 35 17315670355537875361 16945 1 18262522610052488933 17980427 23 17915442910080963533 1813 80 18117555124571862330 20510252 161 17546452635663575131 20567600 347 18190457358019021451 20600515 1 17768530486713519012 21421861 104 18197240069552901033 21524375 3 18197787793361915741 22112679 90 17982466905136680841 22393880 68 18342744026756324797 23388829 49 18196371424864031178 23419403 2 17678438801894090332 23558518 356 16974752811916850069 23559900 14 17560252297214293661 25147074 1 18130790041183747137 2748010 2 16187202366947205081 2871803 45 18058169600029195429 3759504 43 17900828463312023596 394222 165 18339371845683383832 404807 78 17176574725980893075 6287921 2 18057040208092654786 7364860 26 18410014316627020486 7471813 234 18200574918326583847 81228 2 17184189440068720149 90316 7 17615968811811512762 > <PUBCHEM_SHAPE_MULTIPOLES> 427.93 6.99 4.01 1.45 7.14 1.49 0.19 1 -0.72 -4.8 0.84 -0.53 0.03 -2.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 889 > <PUBCHEM_SHAPE_VOLUME> 245.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2351 -OEChem-09031415193D 61 63 0 1 0 0 0 0 0999 V2000 -2.4510 -1.0220 0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 1.2449 -1.1449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 0.2208 0.2198 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.4525 1.0662 -0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6623 1.9212 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 2.0779 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 2.3413 -1.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 2.4409 -2.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2371 0.3824 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 0.2541 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2631 -1.1337 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 1.3261 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -1.7907 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -3.1597 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -1.5399 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 1.4558 2.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 2.2970 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 -3.9358 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 -3.9686 2.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -2.1797 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 -1.2766 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 2.5564 2.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6424 3.3975 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 3.5271 2.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 -2.5565 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7931 -1.6533 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5522 -2.2932 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 2.0461 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 1.2682 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 2.8101 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 2.9907 -1.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 1.5512 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9089 3.2929 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1231 1.5879 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 1.7328 -3.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 3.4441 -3.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 0.9596 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 -0.5852 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 0.1067 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 0.7736 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -1.8486 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -1.2201 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9211 -1.2597 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3239 -1.9128 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1628 -3.0054 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8304 0.7129 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 2.2082 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 -4.0968 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7913 -3.3989 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 -4.9156 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 -4.1559 3.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4999 -4.9367 1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 -3.4367 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -2.3924 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 -0.7792 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8663 2.6579 3.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 4.1525 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 4.3839 2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0553 -3.0550 -3.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 -1.4483 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3841 -2.5865 -2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 45 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 17 23 2 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 55 1 0 0 0 0 22 24 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2351 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 61 48 75 84 55 37 13 83 5 33 24 45 110 89 20 111 6 40 103 91 96 25 9 88 79 80 56 112 72 74 66 82 19 93 26 42 53 63 69 77 23 4 108 28 97 47 65 39 78 104 99 34 51 59 86 95 50 57 107 36 70 54 11 7 71 101 38 18 43 30 68 3 85 62 27 60 73 52 21 46 29 15 98 109 67 44 94 92 49 17 100 113 31 106 32 35 16 105 12 2 58 81 102 90 10 8 41 87 76 22 14 64 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 10 0.28 11 0.51 12 0.1 13 0.28 15 -0.14 16 -0.15 17 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.84 4 0.27 46 0.15 47 0.15 5 0.27 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 61 0.15 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 cation 1 3 cation 3 14 18 19 hydrophobe 5 2 5 6 7 8 rings 6 12 16 17 22 23 24 rings 6 15 20 21 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000092F00000001 > <PUBCHEM_MMFF94_ENERGY> 77.6975 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 17328295849400514180 11115154 58 17344048677389376801 11578080 2 18337685195026216985 12160290 23 17240751883905549261 12788726 201 17551793621260309474 13149001 5 18339635642432142719 13540713 4 18337947986667882153 13681431 1 18059286566224837648 13911987 19 18271815562767408198 14863182 85 17476664425257599163 15219462 58 17987530354321382305 15420108 30 16536798695027297201 15664445 248 17464838039755535517 15775530 1 18339350976289482266 16114785 44 17337614258159704288 1813 80 17130984249006495932 19319366 153 17185601213368848657 20511986 3 15719677554362513175 20600515 1 18194960743483375280 20693207 138 18409731759619127895 20739085 24 17109315438918083857 21285901 2 18120915451629745583 2260408 40 17616288053026956467 23557571 272 17969776574395149027 23559900 14 18335985354402190537 3380486 77 17757819040631414346 376196 1 17404802338257968741 46194498 28 18126820764593487108 59554788 248 17983837141912838336 59554788 62 17908980255611095299 6442390 28 17194613321828419808 7399639 24 18050565449871709488 9981440 41 17339795993787508425 > <PUBCHEM_SHAPE_MULTIPOLES> 539.82 8.71 5.62 2.94 0.6 1.79 -0.39 4.34 -2.7 1.76 1.61 0.75 -1.24 8.41 > <PUBCHEM_SHAPE_SELFOVERLAP> 1118.207 > <PUBCHEM_SHAPE_VOLUME> 310.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2335 -OEChem-09031415193D 72 73 0 0 0 0 0 0 0999 V2000 1.5798 -2.2724 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -2.5419 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0009 -0.9944 -0.9736 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.5249 0.4698 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6397 2.0549 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2958 1.8799 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2273 -0.3535 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6691 -0.2789 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 0.7223 2.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 1.4327 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5378 1.5025 -2.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4983 3.5770 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 -0.9325 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 0.3868 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 -1.5898 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 0.1923 1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 -1.4676 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3941 -1.9704 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -2.3178 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 1.4152 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0116 -2.3346 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0077 -0.5523 1.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9226 -1.8159 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1544 2.1808 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2377 1.5933 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 -3.5543 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -3.4378 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 3.1367 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9983 2.5492 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8371 3.3209 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 2.4756 0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2687 2.3942 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9780 -1.1708 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5575 0.3592 -0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4182 -0.6039 -1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3525 1.3469 2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1686 -0.2201 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0014 1.2376 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 1.7465 -2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 1.7604 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 0.3427 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5835 1.7964 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2189 1.8794 -3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4838 0.4131 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8521 4.0421 -0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4728 4.0770 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0596 3.7843 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 -0.5400 -1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -0.2634 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6496 0.2721 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 0.6892 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 -2.0441 -0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 1.1747 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2184 -0.9408 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -2.5447 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7387 -1.2886 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 -1.8370 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8052 -1.7324 -2.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 -3.0010 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3871 -2.6944 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -3.0348 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 -3.3254 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 -0.1422 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 2.0547 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 1.0121 0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -3.9103 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 -4.2607 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 -3.0601 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 -4.4193 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 3.7391 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 2.6953 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 4.0660 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 19 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 20 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 21 1 0 0 0 0 15 52 1 0 0 0 0 16 22 2 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 62 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 24 28 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 M CHG 1 3 1 M END > <PUBCHEM_COMPOUND_CID> 2335 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 135 8 111 537 523 547 81 142 168 407 334 428 134 71 324 462 104 210 209 286 240 378 532 396 112 464 538 419 299 220 304 271 364 539 543 492 319 384 340 87 560 192 381 58 335 468 198 255 219 12 497 208 556 67 188 49 57 269 259 190 30 169 433 331 351 527 204 276 228 476 498 97 79 441 309 176 29 450 137 342 4 361 103 69 467 161 84 535 195 508 229 274 486 62 46 525 43 339 363 201 495 48 194 417 64 466 499 391 373 162 149 248 158 398 245 430 322 502 377 320 256 17 414 146 505 448 382 211 237 389 551 63 491 463 368 172 552 52 275 88 92 292 68 517 99 178 385 31 82 370 439 166 308 101 305 159 145 470 51 170 76 405 32 75 457 350 218 125 472 242 116 150 410 93 279 50 546 371 380 5 296 440 330 120 514 174 35 360 507 300 80 54 107 412 402 232 42 408 44 338 177 106 432 404 160 95 115 252 6 369 516 289 153 397 180 399 217 374 238 325 152 548 148 28 372 512 131 285 333 244 452 133 268 16 144 72 13 14 124 341 108 123 156 90 83 490 401 343 167 15 7 98 357 445 189 522 10 230 367 70 323 36 524 175 164 21 199 74 423 348 205 222 420 227 202 215 226 241 246 143 155 11 22 24 109 96 66 233 23 200 2 225 19 293 203 173 53 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 13 0.5 14 0.65 15 -0.15 16 -0.15 17 0.5 18 0.5 19 0.28 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.28 27 0.28 28 -0.15 29 -0.15 3 -1.01 30 -0.15 4 0.14 52 0.15 53 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.14 70 0.15 71 0.15 72 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 cation 3 4 8 9 hydrophobe 4 5 10 11 12 hydrophobe 6 20 24 25 28 29 30 rings 6 7 15 16 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000091F00000001 > <PUBCHEM_MMFF94_ENERGY> 124.4113 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.525 > <PUBCHEM_SHAPE_FINGERPRINT> 10864689 126 18119246164791438844 11479125 193 18129929170048885620 12422481 6 17676203576480526102 13561361 72 18113334211149700084 13878862 14 18412256230185639558 14223995 32 18261664862481925796 14400156 147 13483691098109839673 14556957 393 16630257917400066779 14739800 52 17895186637490872107 14904385 31 18260543476591395596 15183329 4 18272658956082677024 1768 210 18342444980962397799 18470217 77 17897173631159232811 19053607 189 17822295621791175084 20715895 44 18272375308722894010 21033648 29 18261111898411467414 21388113 180 18409722963267947948 21859007 373 18261104154501159972 24204213 276 18119229690700892042 2748736 6 18342173379862448962 2838139 119 18336542733467089711 3459 39 17821721736956070574 376196 1 18409733949953365298 4173938 306 17987212574233960912 437795 171 17908410704441348192 437795 96 18336543910261520992 44249763 50 18341044224333823198 4918590 3 16773503464777275871 508706 21 18187649158003038598 58902169 19 17131556033543828934 > <PUBCHEM_SHAPE_MULTIPOLES> 600.67 20.47 4.72 2.01 5.84 0.12 0.42 -12.67 0.84 3.18 0.13 -1.09 -1.14 5.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1224.808 > <PUBCHEM_SHAPE_VOLUME> 351.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2265 -OEChem-09031415193D 26 28 0 0 0 0 0 0 0999 V2000 -0.3031 0.3792 -1.6099 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -1.8923 -1.2402 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0960 -1.7222 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5345 1.9027 0.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 1.1503 -0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 0.7329 0.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -1.5203 0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2709 0.0937 0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 -1.2410 -0.3546 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7516 -1.6762 1.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 0.7425 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1576 0.0841 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -0.4037 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 0.0276 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 1.8570 1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.5562 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 3.0078 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 1.1139 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -2.0798 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 2.6627 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3689 2.6716 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 3.3418 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 3.8306 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 1.8418 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 1.8575 -0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 -2.9736 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 24 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 13 2 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 18 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 19 2 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 M CHG 2 2 -1 9 1 M END > <PUBCHEM_COMPOUND_CID> 2265 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 11 7 18 13 5 8 16 9 10 12 15 6 3 17 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.16 10 -0.57 11 -0.1 12 -0.15 13 0.41 14 0.31 15 0.04 16 0.48 17 0.26 18 0.04 19 0.47 2 -0.52 20 0.15 24 0.27 25 0.15 26 0.15 3 -0.52 4 0.05 5 0.03 6 -0.57 7 -0.62 8 -0.57 9 0.96 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 donor 1 7 acceptor 3 4 6 15 cation 3 5 8 18 cation 3 7 10 19 cation 5 4 6 11 14 15 rings 5 5 8 12 16 18 rings 6 7 10 12 13 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 4 > <PUBCHEM_CONFORMER_ID> 000008D900000001 > <PUBCHEM_MMFF94_ENERGY> 35.6611 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.034 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 15913060853425008748 1100329 8 17977667841818958763 11132069 177 18342460326527436500 11578080 2 18116410696213515909 12251169 10 18191867812393937264 12382932 28 18342181007882641293 12553582 1 18199178658866177023 13032168 30 18261674899419641403 13693222 15 17748825185544610396 13764800 53 17131552734961381513 14178342 30 18048016494461645330 14223421 5 18339642231117768148 14289901 80 18335138653018079328 14341114 328 18411991264456825872 14787075 74 18050005794178985012 15375462 189 18335990852028687009 15442244 35 18192144894083789194 15775835 57 18342743974926365192 16945 1 18050286972739531708 17492 89 18336263440349810691 18981168 100 15553577713036091960 19050596 39 18408322164079272456 200 152 18261382373518146503 20442098 301 18337671884769014154 23388829 49 18334299785601652437 23402539 116 18272363230520386142 23493267 7 17632024026597387824 23557571 272 17917724516788153148 23559900 14 17986682462766631870 23566358 27 18263657164582287670 23590187 214 18187363207881538450 34934 24 18409450254773169041 392239 28 18122908891305110480 7097593 13 17975410213930013938 90316 7 18339366262411054241 9925002 15 16697217303505635660 > <PUBCHEM_SHAPE_MULTIPOLES> 348.25 7.05 2.53 1.16 1.95 0.5 -0.18 -0.57 1.1 -1.13 0.44 -0.16 -0.06 -1.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 757.591 > <PUBCHEM_SHAPE_VOLUME> 193.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2247 -OEChem-09031415193D 65 69 0 0 0 0 0 0 0999 V2000 0.1632 4.6534 -0.4452 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 1.5113 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -2.3912 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -1.7262 0.8237 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7509 -0.1400 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -1.8783 -0.6694 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 -2.9456 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 -2.7285 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3852 -3.3908 1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6772 -1.8486 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -2.4869 1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7561 -1.5711 0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -1.5717 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1899 -1.3033 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 -0.7476 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9083 0.0522 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2369 0.7433 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 -1.0459 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8713 1.0615 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 1.7901 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7916 0.6015 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 -1.3533 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0646 -1.1603 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9466 0.9316 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0435 -0.1586 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 1.3635 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 -0.5914 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 3.0001 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 1.5315 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1350 0.7669 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0151 3.9704 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 2.5018 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 3.7213 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4407 0.8389 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 -3.7389 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -2.2850 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 -3.7058 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -4.4174 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -3.4135 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -1.8384 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 -0.8186 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -2.9248 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -1.4944 2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -1.9766 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4999 -0.5423 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 -1.2013 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8329 -2.5989 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -1.1556 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 1.2132 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 0.1584 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 1.9027 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 1.0765 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -2.4102 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 -2.0036 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7235 1.6922 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 -0.2324 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 2.4214 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 -1.1175 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9175 3.2186 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5333 0.6031 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 4.9213 -0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 2.3096 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7566 0.0600 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2450 1.5810 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3140 0.4538 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 30 1 0 0 0 0 2 34 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 14 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 19 51 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 32 2 0 0 0 0 29 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2247 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 24 38 352 199 228 261 69 370 338 302 184 409 82 357 249 145 168 365 262 75 252 339 440 191 270 87 152 162 429 229 311 301 254 398 29 434 273 180 425 160 130 354 423 439 332 264 131 235 387 173 275 260 353 74 81 274 83 258 426 324 386 441 443 166 331 188 246 163 203 297 285 157 388 280 291 172 310 53 288 123 424 21 385 33 217 435 89 279 140 143 135 272 134 248 348 58 13 428 278 253 158 444 289 383 299 415 318 294 315 186 230 76 55 128 64 197 290 410 336 371 427 432 373 227 169 193 141 147 344 115 243 201 179 56 307 406 350 286 208 79 419 151 263 200 28 271 207 436 219 221 281 192 164 20 23 320 98 381 133 153 334 195 138 282 379 78 149 314 347 400 296 167 194 268 104 213 165 206 341 155 100 66 50 380 368 255 327 403 438 121 9 161 190 31 129 376 103 114 364 244 4 283 125 175 182 345 284 15 342 111 313 317 142 295 185 122 433 237 411 256 174 234 402 323 300 62 96 378 137 171 210 358 326 407 107 49 375 257 110 340 106 328 224 170 113 51 94 242 218 73 178 22 216 34 401 124 445 238 136 351 269 225 14 437 366 367 414 223 148 198 25 396 359 304 233 97 120 146 391 68 417 126 77 71 8 361 420 356 337 266 150 60 277 442 330 35 292 187 382 52 236 177 276 395 404 226 293 392 108 222 189 26 312 422 397 116 132 343 7 245 369 212 91 321 36 95 390 306 72 209 325 102 305 5 27 308 109 220 251 84 399 19 232 59 57 92 112 32 10 393 355 413 408 374 394 329 159 47 349 17 335 430 144 346 241 333 39 421 316 303 154 319 65 377 176 240 11 416 431 360 43 30 322 41 101 211 418 2 250 372 119 45 204 259 196 67 48 384 363 42 37 389 287 93 70 86 183 117 85 156 214 362 231 298 247 54 3 405 80 12 181 239 99 267 127 139 105 61 6 88 44 205 46 18 202 63 265 40 412 309 16 215 118 90 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.14 14 0.27 15 -0.14 16 -0.15 17 0.4 18 0.23 19 -0.15 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 0.08 31 -0.15 32 -0.15 33 0.19 34 0.28 4 -0.85 46 0.4 5 0.05 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 3 cation 1 4 donor 4 4 5 6 14 cation 5 5 6 14 16 18 rings 6 15 21 22 26 27 30 rings 6 16 18 19 23 24 25 rings 6 20 28 29 31 32 33 rings 6 3 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 000008C700000001 > <PUBCHEM_MMFF94_ENERGY> 79.9811 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.781 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 18336255748120788865 10087517 78 18412829101450139154 10483366 6 18409725175529611217 10670039 82 18343019956798263842 10871710 139 18267589009878709163 11146851 88 18260554445900562644 11513181 2 18055925298437534551 11621639 179 17971736793908378469 13911987 19 18336255770318649447 14068700 675 18060697303994125713 14394314 77 18339368470214311113 14705955 166 14056987296211664399 14840074 17 18271808987008739073 14931854 50 18411983537662675022 15276724 80 18343581811608520502 15289351 153 18410854340524293570 15575132 122 18340485548252156391 15961568 22 18341897359309529535 17492 54 18410854356733407147 17899979 19 18334575746209802117 19246450 95 8213879119207132343 19611394 137 18117291452377629643 21049683 271 18335416881964748245 21304303 64 18262242123777943549 21344244 246 17982722267540621559 23559900 14 18269831072754277289 3918712 181 18410005542684334576 4280585 95 18412545444134709261 4394409 98 18186523219520833013 563151 74 15791727464730705442 6009941 240 17530685450412542842 6036956 94 18188789338729875844 6371009 1 18334861610906670652 6608658 132 18412822482262438847 7226269 152 18335423486780755206 9961470 85 18124029298434883272 999808 66 11527945677396091831 > <PUBCHEM_SHAPE_MULTIPOLES> 666.64 21.17 4.63 1.37 35.75 3.22 0.1 4.82 -8.45 -1.78 0.93 -1.5 -0.49 -1.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1448.379 > <PUBCHEM_SHAPE_VOLUME> 367.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2160 -OEChem-09031415193D 44 46 0 0 0 0 0 0 0999 V2000 2.9255 -2.2076 -0.6183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8781 0.8302 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 1.0834 -1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -0.2046 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 -0.1607 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 1.8189 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -0.6335 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 1.1871 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 -1.1310 0.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.8064 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 -0.5987 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 3.1390 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -1.5144 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7849 1.8854 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -1.9499 0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -1.4823 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.8236 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 -1.9393 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 3.1981 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 -3.3271 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 -1.0103 -1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 0.4715 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 1.7845 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2172 1.6791 -2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 0.1451 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 -2.1774 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.7073 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5174 0.1291 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 -0.2408 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 3.6448 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -1.8748 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 1.4238 2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 -1.6988 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -2.8521 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 -1.8028 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 4.8465 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 -2.6188 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 3.7338 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5109 -4.2337 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8396 -3.1198 -0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 -3.5570 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -1.2456 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -0.6031 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -0.2228 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2160 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 17 13 12 16 6 8 10 18 15 19 5 11 7 4 14 9 1 2 21 20 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.81 10 0.14 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.14 20 0.27 21 0.27 26 0.15 29 0.15 3 0.14 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.06 5 -0.14 6 -0.14 7 0.03 8 0.03 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 6 5 7 11 13 16 18 rings 6 6 8 12 14 17 19 rings 7 2 3 4 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000087000000003 > <PUBCHEM_MMFF94_ENERGY> 74.9208 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.311 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 16830947123537269006 11244481 83 18337109080739018751 12788726 201 17833265329047328426 12841375 5 18338520870811898776 13149001 5 18045472293221558021 13533116 47 18268438013524183651 13681431 1 18412265060005325616 14790565 3 17684924705202526973 14863182 85 17398121933277544995 15475509 8 18124875664852944957 16945 1 18267300022329120401 1813 80 17988095412554905150 18915476 22 18196637700167882733 19765921 60 12973892532447312919 20600515 1 17900231171000550584 20645476 183 17186727113448952600 21330990 113 16912843254831448093 22182313 1 17605259874201525671 22907989 373 18049731715568806294 23419403 2 17826194589181763388 23557571 272 18265040341836100362 23559900 14 18116145761271113469 2748010 2 17677878206041831871 3729539 64 18119547659260069236 4921388 177 17764874589683417782 57262259 84 18123193402781728062 576247 118 18341044121233021794 59554788 248 17467325139115447509 6442390 28 17188140526771882635 7364860 26 18266458904586992945 81228 2 18053092922361515080 84936 31 18127400370434537712 > <PUBCHEM_SHAPE_MULTIPOLES> 427.19 5.97 4.24 1.78 3.2 2.35 0.27 -6.79 0.8 -4.59 -0.12 -0.19 0.3 1.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 915.899 > <PUBCHEM_SHAPE_VOLUME> 234.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$ 2157 -OEChem-09031415193D 60 62 0 0 0 0 0 0 0999 V2000 2.1727 0.3364 3.0407 I 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 2.6317 -2.6114 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -1.7406 0.5255 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3217 1.5789 0.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9154 2.1300 -0.2903 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 -0.3118 -0.4024 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 0.4793 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 -0.4177 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9309 -0.2081 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1995 0.9870 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.4867 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -2.3941 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5718 0.8073 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2504 1.9536 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 1.0709 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7607 0.1426 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 -1.3365 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 0.4650 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 -1.9769 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 1.2062 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -3.7710 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1605 2.4691 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4446 0.7379 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2639 -2.5406 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 1.4567 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0903 -3.3576 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -4.2366 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1474 0.8148 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 1.7227 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 0.9402 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 1.8479 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 1.3364 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -0.0430 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6979 0.1294 -0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6237 1.4843 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 1.6911 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 1.1267 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7562 2.8037 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8550 1.4510 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7079 0.9042 -1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3706 -0.6558 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4397 -1.7144 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8057 -0.9700 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 0.2308 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -0.4125 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -1.3222 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 -4.4463 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6922 1.6452 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9048 3.1571 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5874 3.0064 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9002 1.5763 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6621 0.0015 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4169 1.1404 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9717 -2.8778 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3410 -2.3491 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0887 -3.3758 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1694 -3.7495 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 -5.3027 -0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 0.4176 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 2.0218 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 19 2 0 0 0 0 12 21 2 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 16 23 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 29 31 2 0 0 0 0 29 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2157 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 31 15 34 2 12 17 22 18 5 16 9 24 30 29 19 3 11 25 33 28 14 26 10 7 23 27 8 13 35 4 20 21 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.08 12 0.14 13 0.27 15 0.57 16 0.27 17 0.27 18 0.28 19 -0.15 2 -0.08 20 0.09 21 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 0.08 31 0.08 4 -0.36 46 0.15 47 0.15 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 7 0.18 8 -0.04 9 -0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 hydrophobe 1 2 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 3 8 9 11 12 rings 6 11 12 19 21 26 27 rings 6 20 25 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000086D00000001 > <PUBCHEM_MMFF94_ENERGY> 72.432 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.848 > <PUBCHEM_SHAPE_FINGERPRINT> 10674148 151 18260547827524667488 11331351 85 18113336414631817236 11524674 6 17632577153871231847 117089 54 17828775271748398266 11796584 16 18272939357913317758 12107183 9 18408890650129688645 12144603 126 18114473331577647148 12633257 1 15983988227309864398 12643181 29 18341891913750076642 12788726 201 17831301967302166555 14117953 113 18336267860514366685 14251751 18 18342178925277060078 14394314 77 18335700568285321528 14420673 8 18412831300115250774 15021287 119 17894918467911374476 15064986 96 18338529551706325539 15230672 131 18410853214441255410 15439362 3 18124035634054365929 15537594 2 17894904140105722914 15849732 13 18186804660027295045 16110190 28 18411700998056703950 18603816 31 17846203484403721983 21781055 127 18199760154831560001 23516275 137 18118705248363696538 23559900 14 18200304545587502632 23569917 315 18411703219024814295 249057 3 18335422374009984709 335352 9 18411135840489910813 34797466 226 11746938659928272808 3552219 110 11963397302201073215 397830 11 17915731180302812752 4017518 198 18202002114500533063 5081480 168 15719671078142804438 559249 180 18410013273345664875 6009941 240 18130790087895527082 6371380 46 18131627876858736913 6691757 9 18059866069076780259 7970288 3 17619064375073331342 > <PUBCHEM_SHAPE_MULTIPOLES> 639.25 20.25 4.09 1.8 16.3 4.26 -0.65 -3.6 -1.28 -4.23 2.25 1.57 -0.83 -1.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1305.407 > <PUBCHEM_SHAPE_VOLUME> 379.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$