Mercurial > repos > bgruening > upload_testing

annotate test_data/CID_2244.sdf @ 104:0b732f3cfad0 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
Uploaded
author bgruening
date Thu, 03 Apr 2014 06:07:32 -0400
parents f4c48bb81097
children
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3
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1 2244
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2 -OEChem-05151212332D
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4 21 21 0 0 0 0 0 0 0999 V2000
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5 3.7320 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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6 6.3301 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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7 4.5981 1.4400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8 2.8660 -1.5600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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9 4.5981 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10 5.4641 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11 4.5981 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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12 6.3301 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 5.4641 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14 6.3301 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15 5.4641 0.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16 2.8660 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17 2.0000 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18 4.0611 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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19 6.8671 -0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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20 5.4641 -2.6800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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21 6.8671 -1.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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22 2.3100 0.4769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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23 1.4631 0.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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24 1.6900 -0.5969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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25 6.3301 2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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26 1 5 1 0 0 0 0
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27 1 12 1 0 0 0 0
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28 2 11 1 0 0 0 0
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29 2 21 1 0 0 0 0
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30 3 11 2 0 0 0 0
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31 4 12 2 0 0 0 0
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32 5 6 1 0 0 0 0
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33 5 7 2 0 0 0 0
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34 6 8 2 0 0 0 0
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35 6 11 1 0 0 0 0
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36 7 9 1 0 0 0 0
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37 7 14 1 0 0 0 0
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38 8 10 1 0 0 0 0
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39 8 15 1 0 0 0 0
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40 9 10 2 0 0 0 0
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41 9 16 1 0 0 0 0
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42 10 17 1 0 0 0 0
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43 12 13 1 0 0 0 0
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44 13 18 1 0 0 0 0
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45 13 19 1 0 0 0 0
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46 13 20 1 0 0 0 0
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parents:
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47 M END
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parents:
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48 > <PUBCHEM_COMPOUND_CID>
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49 2244
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50
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parents:
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51 > <PUBCHEM_COMPOUND_CANONICALIZED>
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52 1
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53
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parents:
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54 > <PUBCHEM_CACTVS_COMPLEXITY>
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55 212
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56
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parents:
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57 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
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58 4
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59
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60 > <PUBCHEM_CACTVS_HBOND_DONOR>
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61 1
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62
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parents:
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63 > <PUBCHEM_CACTVS_ROTATABLE_BOND>
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parents:
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64 3
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65
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parents:
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66 > <PUBCHEM_CACTVS_SUBSKEYS>
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67 AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgMJzaENRqCe2Cl4BEIuYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==
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68
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69 > <PUBCHEM_IUPAC_OPENEYE_NAME>
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70 2-acetoxybenzoic acid
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71
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parents:
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72 > <PUBCHEM_IUPAC_CAS_NAME>
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73 2-acetyloxybenzoic acid
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74
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parents:
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75 > <PUBCHEM_IUPAC_NAME>
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parents:
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76 2-acetyloxybenzoic acid
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parents:
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77
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parents:
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78 > <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
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parents:
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79 2-acetyloxybenzoic acid
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parents:
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80
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parents:
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81 > <PUBCHEM_IUPAC_TRADITIONAL_NAME>
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parents:
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82 2-acetoxybenzoic acid
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83
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parents:
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84 > <PUBCHEM_IUPAC_INCHI>
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parents:
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85 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
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86
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parents:
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87 > <PUBCHEM_IUPAC_INCHIKEY>
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parents:
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88 BSYNRYMUTXBXSQ-UHFFFAOYSA-N
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89
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parents:
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90 > <PUBCHEM_XLOGP3>
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parents:
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91 1.2
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92
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parents:
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93 > <PUBCHEM_EXACT_MASS>
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parents:
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94 180.042259
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parents:
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95
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parents:
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96 > <PUBCHEM_MOLECULAR_FORMULA>
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parents:
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97 C9H8O4
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parents:
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98
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parents:
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99 > <PUBCHEM_MOLECULAR_WEIGHT>
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parents:
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100 180.15742
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101
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parents:
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102 > <PUBCHEM_OPENEYE_CAN_SMILES>
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parents:
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103 CC(=O)OC1=CC=CC=C1C(=O)O
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104
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parents:
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105 > <PUBCHEM_OPENEYE_ISO_SMILES>
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parents:
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106 CC(=O)OC1=CC=CC=C1C(=O)O
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107
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108 > <PUBCHEM_CACTVS_TPSA>
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parents:
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109 63.6
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parents:
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110
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parents:
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111 > <PUBCHEM_MONOISOTOPIC_WEIGHT>
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parents:
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112 180.042259
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parents:
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113
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parents:
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114 > <PUBCHEM_TOTAL_CHARGE>
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parents:
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115 0
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parents:
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116
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parents:
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117 > <PUBCHEM_HEAVY_ATOM_COUNT>
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parents:
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118 13
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parents:
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119
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parents:
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120 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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parents:
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121 0
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parents:
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122
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parents:
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123 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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parents:
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124 0
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parents:
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125
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parents:
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126 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
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parents:
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127 0
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parents:
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128
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parents:
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129 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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parents:
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130 0
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parents:
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131
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parents:
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132 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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parents:
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133 0
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parents:
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134
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parents:
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135 > <PUBCHEM_COMPONENT_COUNT>
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parents:
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136 1
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parents:
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137
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parents:
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138 > <PUBCHEM_CACTVS_TAUTO_COUNT>
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parents:
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139 1
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parents:
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140
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parents:
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141 > <PUBCHEM_COORDINATE_TYPE>
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parents:
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142 1
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parents:
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143 5
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parents:
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144 255
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parents:
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145
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parents:
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146 > <PUBCHEM_BONDANNOTATIONS>
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parents:
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147 5 6 8
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parents:
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148 5 7 8
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parents:
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149 6 8 8
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parents:
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150 7 9 8
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parents:
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151 8 10 8
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parents:
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152 9 10 8
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parents:
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153
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parents:
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154 $$$$
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155