Mercurial > repos > bgruening > ctb_im_pbf_ev
view test-data/poses.sdf @ 0:689177947c4f draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 09:21:36 +0000 |
| parents | |
| children | 2de73a3865ac |
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CCOC(=O)c1ccccc1 RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 6.3781 -1.3795 25.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 -2.0723 24.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5337 -1.4039 23.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5716 -1.8142 23.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4148 -2.8154 22.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8522 -1.0709 23.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9075 -1.4723 22.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1179 -0.7755 22.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2869 0.3279 23.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2452 0.7375 23.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0327 0.0425 23.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 -0.3230 24.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3975 -1.8984 25.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8482 -1.4040 26.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4291 -3.1299 24.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7938 -2.0478 23.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7998 -2.3259 21.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9263 -1.0913 21.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2257 0.8667 23.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3778 1.5937 24.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2396 0.3761 24.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 7 17 1 0 8 18 1 0 9 19 1 0 10 20 1 0 11 21 1 0 M END > <EmbedRMS> (1) 0.016243762993699434 > <Hit> (1) 1 > <TETHERED ATOMS> (1) 4,6,7,8,9,10,11 $$$$ COc1ccc(CCNS(C)(=O)=O)cc1 RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 15.6468 0.7693 22.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4981 1.0647 23.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2995 0.3369 23.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1226 -0.7755 22.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9106 -1.4669 22.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8580 -1.0534 23.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5855 -1.8494 23.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7474 -3.0138 24.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0 8.4630 -4.3499 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0 9.8448 -5.4799 26.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 -5.1104 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5187 -3.3734 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0382 0.0458 23.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2493 0.7390 23.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0196 -0.2499 22.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4454 1.5026 22.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3991 0.8459 21.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9170 -1.1160 21.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7953 -2.3308 21.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3289 -2.2403 22.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7483 -1.1923 23.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2948 -2.6558 25.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3297 -3.8334 23.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7602 -6.0885 27.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 -4.9103 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8389 -6.1503 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2444 0.3611 24.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3766 1.5888 24.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 10 13 2 0 6 14 1 0 14 15 2 0 15 3 1 0 1 16 1 0 1 17 1 0 1 18 1 0 4 19 1 0 5 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 14 28 1 0 15 29 1 0 M CHG 1 9 -1 M END > <EmbedRMS> (2) 0.05848793056987064 > <Hit> (2) 1 > <TETHERED ATOMS> (2) 11,10,12,13,9,8,7,6,5,4,3,15,14 $$$$ COc1ccc(CCNS(C)(=O)=O)cc1 RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 15.6500 0.7745 22.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4994 1.0676 23.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3018 0.3384 23.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1283 -0.7736 22.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9177 -1.4662 22.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8631 -1.0535 23.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5910 -1.8464 23.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7319 -2.9878 24.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4172 -3.5151 24.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4614 -4.3563 26.0703 S 0 0 0 0 0 6 0 0 0 0 0 0 9.8464 -5.4816 26.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1797 -5.1183 26.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 -3.3785 27.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0394 0.0442 23.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2496 0.7385 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4472 1.5087 22.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4044 0.8516 21.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0239 -0.2443 22.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9246 -1.1126 21.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8051 -2.3292 21.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3593 -2.2665 22.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7534 -1.1682 23.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3491 -3.8030 23.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2490 -2.5997 25.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7470 -2.7249 24.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7689 -6.0877 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8374 -6.1545 25.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7962 -4.9087 26.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2427 0.3581 24.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3745 1.5879 24.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 10 13 2 0 6 14 1 0 14 15 2 0 15 3 1 0 1 16 1 0 1 17 1 0 1 18 1 0 4 19 1 0 5 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 14 29 1 0 15 30 1 0 M END > <EmbedRMS> (3) 0.06411415632723867 > <Hit> (3) 1 > <TETHERED ATOMS> (3) 11,10,12,13,9,8,7,6,5,4,3,15,14 $$$$ COc1ccccc1 RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 9.2910 -2.8601 22.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6156 -1.7239 23.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8519 -1.0617 23.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9053 -1.4711 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1176 -0.7769 22.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2888 0.3269 23.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2477 0.7385 23.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0348 0.0453 23.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 -3.1766 22.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3566 -2.6033 21.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9784 -3.6998 22.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7975 -2.3221 21.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9254 -1.0945 21.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2285 0.8638 23.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3812 1.5941 24.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2327 0.3699 24.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 1 9 1 0 1 10 1 0 1 11 1 0 4 12 1 0 5 13 1 0 6 14 1 0 7 15 1 0 8 16 1 0 M END > <EmbedRMS> (4) 0.015393883556283685 > <Hit> (4) 1 > <TETHERED ATOMS> (4) 3,4,5,6,7,8 $$$$ COc1ccc(CCNS(C)(=O)=O)cc1OC RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 15.6470 0.7548 22.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5036 1.0568 23.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2994 0.3354 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1197 -0.7771 22.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9096 -1.4674 22.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8585 -1.0543 23.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5862 -1.8515 23.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7475 -3.0137 24.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0 8.4630 -4.3498 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0 9.8448 -5.4798 26.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 -5.1103 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5187 -3.3733 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0365 0.0437 23.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2538 0.7472 23.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4663 1.8570 24.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5010 2.3842 25.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4497 1.4855 22.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0172 -0.2651 22.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3944 0.8302 21.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9125 -1.1193 21.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7943 -2.3314 21.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3320 -2.2449 22.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 -1.1951 23.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3309 -3.8339 23.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2936 -2.6536 25.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7602 -6.0883 27.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8389 -6.1503 25.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 -4.9102 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2275 0.3375 24.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9365 3.2587 26.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2258 1.6174 26.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5986 2.7165 25.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 10 13 2 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 3 1 0 1 18 1 0 1 19 1 0 1 20 1 0 4 21 1 0 5 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 14 30 1 0 17 31 1 0 17 32 1 0 17 33 1 0 M CHG 1 9 -1 M END > <EmbedRMS> (5) 0.05867780919103782 > <Hit> (5) 1 > <TETHERED ATOMS> (5) 11,10,12,13,9,8,7,6,5,4,3,15,14 $$$$ COc1ccc(CCNS(C)(=O)=O)cc1OC RDKit 3D 34 34 0 0 0 0 0 0 0 0999 V2000 15.6504 0.7601 22.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5049 1.0598 23.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3018 0.3370 23.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1254 -0.7752 22.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9167 -1.4667 22.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8636 -1.0544 23.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5917 -1.8486 23.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7320 -2.9878 24.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4172 -3.5149 24.5493 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4614 -4.3561 26.0703 S 0 0 0 0 0 6 0 0 0 0 0 0 9.8464 -5.4815 26.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1797 -5.1182 26.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5195 -3.3784 27.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0376 0.0421 23.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2541 0.7467 23.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4636 1.8555 24.8244 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4957 2.3803 25.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0215 -0.2596 22.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4516 1.4916 22.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3998 0.8360 21.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9201 -1.1159 21.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8042 -2.3298 21.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7523 -1.1712 23.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3623 -2.2711 22.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2479 -2.5977 25.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3500 -3.8036 23.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 -2.7244 24.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7962 -4.9085 26.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8375 -6.1543 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7689 -6.0877 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2258 0.3343 24.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2195 1.6118 26.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5942 2.7125 25.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9290 3.2543 26.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 10 13 2 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 3 1 0 1 18 1 0 1 19 1 0 1 20 1 0 4 21 1 0 5 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 11 28 1 0 11 29 1 0 11 30 1 0 14 31 1 0 17 32 1 0 17 33 1 0 17 34 1 0 M END > <EmbedRMS> (6) 0.06429117213208631 > <Hit> (6) 1 > <TETHERED ATOMS> (6) 11,10,12,13,9,8,7,6,5,4,3,15,14 $$$$ COc1ccc(CCNS(C)(=O)=O)c(Cl)c1 RDKit 3D 30 30 0 0 0 0 0 0 0 0999 V2000 14.8719 2.1270 23.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5424 0.9915 23.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3043 0.3324 23.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1200 -0.7724 22.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9083 -1.4608 22.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8537 -1.0486 23.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5902 -1.8657 23.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7469 -3.0108 24.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4272 -3.5073 24.5474 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4610 -4.3514 26.0684 S 0 0 0 0 0 6 0 0 0 0 0 0 9.8440 -5.4801 26.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 -5.1121 26.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5183 -3.3736 27.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0400 0.0526 23.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7900 0.5850 25.1117 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2554 0.7419 23.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9102 2.4416 23.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8098 1.8701 24.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1853 2.9681 23.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9243 -1.1011 21.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7948 -2.3235 21.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3757 -2.2858 22.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7201 -1.2289 23.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3604 -3.8279 23.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2734 -2.6276 25.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1127 -4.1893 23.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7949 -4.9093 26.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8377 -6.1512 25.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7610 -6.0879 27.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3788 1.5872 24.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 10 13 2 0 6 14 1 0 14 15 1 0 14 16 2 0 16 3 1 0 1 17 1 0 1 18 1 0 1 19 1 0 4 20 1 0 5 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 9 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 16 30 1 0 M END > <EmbedRMS> (7) 0.0601537677163591 > <Hit> (7) 1 > <TETHERED ATOMS> (7) 11,10,12,13,9,8,7,6,5,4,3,16,14 $$$$ COc1ccc(CCNS(C)(=O)=O)c(Cl)c1 RDKit 3D 29 29 0 0 0 0 0 0 0 0999 V2000 14.8717 2.1268 23.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5419 0.9913 23.1085 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3039 0.3321 23.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1193 -0.7728 22.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9074 -1.4613 22.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8531 -1.0494 23.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5892 -1.8665 23.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7467 -3.0127 24.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 -3.5059 24.5473 N 0 0 0 0 0 2 0 0 0 0 0 0 8.4622 -4.3500 26.0680 S 0 0 0 0 0 6 0 0 0 0 0 0 9.8443 -5.4796 26.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1790 -5.1106 26.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5181 -3.3731 27.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0398 0.0522 23.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7907 0.5848 25.1131 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.2552 0.7417 23.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1850 2.9679 23.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9099 2.4414 23.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8099 1.8700 24.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9232 -1.1015 21.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7937 -2.3240 21.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3728 -2.2847 22.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7199 -1.2294 23.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2824 -2.6381 25.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3392 -3.8364 23.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8385 -6.1504 25.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7601 -6.0879 27.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7958 -4.9097 26.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3788 1.5871 24.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 10 13 2 0 6 14 1 0 14 15 1 0 14 16 2 0 16 3 1 0 1 17 1 0 1 18 1 0 1 19 1 0 4 20 1 0 5 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 16 29 1 0 M CHG 1 9 -1 M END > <EmbedRMS> (8) 0.05979090391071048 > <Hit> (8) 1 > <TETHERED ATOMS> (8) 11,10,12,13,9,8,7,6,5,4,3,16,14 $$$$ NCCNC(=O)c1ccccc1 RDKit 3D 25 25 0 0 0 0 0 0 0 0999 V2000 6.2442 -4.6613 24.4475 N 0 0 0 0 0 4 0 0 0 0 0 0 7.5511 -4.0056 24.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3997 -2.4863 24.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7097 -1.8381 24.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5721 -1.8218 23.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2441 -2.4673 22.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8517 -1.0709 23.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9033 -1.4694 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1158 -0.7763 22.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2888 0.3260 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2482 0.7395 23.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0342 0.0480 23.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 -5.6938 24.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 -4.3199 25.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 -4.4664 23.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1442 -4.4046 23.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0989 -4.2361 25.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 -2.1026 25.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8609 -2.2317 23.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0190 -1.3924 25.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7922 -2.3257 21.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9224 -1.0941 21.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2283 0.8634 23.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3805 1.6014 24.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2368 0.4096 24.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 8 21 1 0 9 22 1 0 10 23 1 0 11 24 1 0 12 25 1 0 M CHG 1 1 1 M END > <EmbedRMS> (9) 0.016207616209657 > <Hit> (9) 1 > <TETHERED ATOMS> (9) 5,7,8,9,10,11,12 $$$$ NCCNC(=O)c1ccccc1 RDKit 3D 23 23 0 0 0 0 0 0 0 0999 V2000 5.7941 0.2299 23.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 0.4470 22.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1173 0.2071 22.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3075 -1.1798 22.9875 N 0 0 0 0 0 2 0 0 0 0 0 0 9.5802 -1.8184 23.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6176 -3.0712 23.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8492 -1.0606 23.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9038 -1.4748 22.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1152 -0.7787 22.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2856 0.3278 23.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2462 0.7372 23.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0338 0.0424 23.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 0.3335 23.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 1.0004 24.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3588 -0.2495 21.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 1.4890 21.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4087 0.8941 23.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7483 0.4192 21.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7852 -2.3318 21.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9229 -1.0983 21.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2252 0.8650 23.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3844 1.5865 24.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2543 0.3475 24.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 8 19 1 0 9 20 1 0 10 21 1 0 11 22 1 0 12 23 1 0 M CHG 1 4 -1 M END > <EmbedRMS> (10) 0.015511451944884751 > <Hit> (10) 1 > <TETHERED ATOMS> (10) 5,7,8,9,10,11,12 $$$$ NCCNC(=O)c1ccccc1 RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 9.2631 -5.6224 23.5320 N 0 0 0 0 0 4 0 0 0 0 0 0 8.1387 -4.6857 23.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1880 -3.7742 22.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3868 -2.9416 22.2841 N 0 0 0 0 0 2 0 0 0 0 0 0 9.5703 -1.8167 23.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6348 -1.4593 23.9197 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8513 -1.0706 23.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9072 -1.4719 22.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1177 -0.7754 22.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2874 0.3279 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2463 0.7380 23.9854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0338 0.0436 23.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2669 -6.2023 22.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1629 -6.2551 24.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1664 -5.1023 23.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1851 -5.2581 23.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1448 -4.0715 24.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 -3.1288 22.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1894 -4.3970 21.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8024 -2.3256 21.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9261 -1.0918 21.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2264 0.8663 23.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3795 1.5941 24.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2414 0.3781 24.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 8 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 12 24 1 0 M CHG 2 1 1 4 -1 M END > <EmbedRMS> (11) 0.01607866657479701 > <Hit> (11) 1 > <TETHERED ATOMS> (11) 5,7,8,9,10,11,12 $$$$ NCCNC(=O)c1ccccc1 RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 8.2348 -4.3715 25.6434 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5502 -4.0150 24.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4036 -2.4956 24.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7113 -1.8408 24.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5721 -1.8219 23.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2431 -2.4653 22.1113 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8517 -1.0709 23.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9032 -1.4694 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1158 -0.7763 22.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2888 0.3260 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2482 0.7395 23.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0342 0.0480 23.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5973 -4.1537 26.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3696 -5.4085 25.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5411 -4.4837 24.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1271 -4.4044 23.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8579 -2.2372 23.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 -2.1220 25.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0183 -1.3902 25.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7921 -2.3257 21.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9224 -1.0942 21.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2283 0.8634 23.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3806 1.6014 24.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2368 0.4098 24.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 8 20 1 0 9 21 1 0 10 22 1 0 11 23 1 0 12 24 1 0 M END > <EmbedRMS> (12) 0.01620257377721421 > <Hit> (12) 1 > <TETHERED ATOMS> (12) 5,7,8,9,10,11,12 $$$$ CS(=O)(=O)NCCc1ccc(C(=O)O)cc1 RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 9.8448 -5.4799 26.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4630 -4.3499 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0 7.1796 -5.1104 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5187 -3.3734 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0 9.7474 -3.0138 24.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5855 -1.8497 23.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8579 -1.0535 23.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9103 -1.4667 22.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1220 -0.7752 22.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3024 0.3365 23.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5861 1.0723 23.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5364 0.7144 22.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7616 2.1704 23.9942 O 0 0 0 0 0 1 0 0 0 0 0 0 12.2481 0.7399 23.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0377 0.0453 23.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8389 -6.1503 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 -4.9103 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7602 -6.0885 27.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2947 -2.6556 25.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3297 -3.8335 23.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 -2.2408 22.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7481 -1.1927 23.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7954 -2.3307 21.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9196 -1.1138 21.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3604 1.5876 24.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2432 0.3597 24.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 8 1 0 1 17 1 0 1 18 1 0 1 19 1 0 6 20 1 0 6 21 1 0 7 22 1 0 7 23 1 0 9 24 1 0 10 25 1 0 15 26 1 0 16 27 1 0 M CHG 2 5 -1 14 -1 M END > <EmbedRMS> (13) 0.058548333509641205 > <Hit> (13) 1 > <TETHERED ATOMS> (13) 1,2,3,4,5,6,7,8,9,10,11,15,16 $$$$ CS(=O)(=O)NCCc1ccc(C(=O)O)cc1 RDKit 3D 28 28 0 0 0 0 0 0 0 0999 V2000 9.8444 -5.4803 26.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 -4.3513 26.0680 S 0 0 0 0 0 6 0 0 0 0 0 0 7.1785 -5.1119 26.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5189 -3.3740 27.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4280 -3.5065 24.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7477 -3.0117 24.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5866 -1.8490 23.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8584 -1.0528 23.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9111 -1.4662 22.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1227 -0.7748 22.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3028 0.3368 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5865 1.0726 23.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5371 0.7148 22.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7618 2.1705 23.9953 O 0 0 0 0 0 1 0 0 0 0 0 0 12.2483 0.7401 23.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0378 0.0456 23.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8378 -6.1513 25.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7956 -4.9099 26.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7613 -6.0882 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1092 -4.1867 23.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2855 -2.6444 25.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3518 -3.8250 23.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7479 -1.1923 23.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3325 -2.2424 22.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7964 -2.3301 21.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9206 -1.1134 21.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3604 1.5876 24.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2430 0.3597 24.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 8 1 0 1 17 1 0 1 18 1 0 1 19 1 0 5 20 1 0 6 21 1 0 6 22 1 0 7 23 1 0 7 24 1 0 9 25 1 0 10 26 1 0 15 27 1 0 16 28 1 0 M CHG 1 14 -1 M END > <EmbedRMS> (14) 0.05891078568463065 > <Hit> (14) 1 > <TETHERED ATOMS> (14) 1,2,3,4,5,6,7,8,9,10,11,15,16 $$$$