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Showing structure for CDB005691 (Propylbenzimidazole)
738769 -OEChem-12282221383D 24 25 0 0 0 0 0 0 0999 V2000 0.8187 -0.5516 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -2.0778 0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 -0.0015 -0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 0.1464 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8963 0.3755 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 -0.8284 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5434 -1.8751 -0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 1.5052 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 0.9628 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -0.4428 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 1.8712 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 0.9160 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -0.7542 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 0.8672 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0339 -0.5073 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 1.1040 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 -2.6421 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 2.2497 -0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8619 0.2446 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 1.2256 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1484 1.8692 -0.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4048 -1.1771 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 2.9193 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9925 1.2312 0.3718 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 7 1 0 0 0 0 2 6 1 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 2 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 738769 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 0.05 10 -0.15 11 -0.15 12 -0.15 17 0.15 18 0.15 2 -0.57 22 0.15 23 0.15 24 0.15 3 0.26 4 -0.15 6 0.23 7 0.04 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 9 hydrophobe 3 1 2 7 cation 5 1 2 4 6 7 rings 6 4 6 8 10 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 000B45D100000001 > <PUBCHEM_MMFF94_ENERGY> 14.3883 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.404 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18340206272035268908 11132069 177 18410295813105045285 13024252 1 13695857134606013871 13380535 76 18410853239688390918 14325111 11 18411138000520622908 14614273 12 18188484671203339157 15219456 202 18202008694416193030 15775835 57 18408885122786256208 16945 1 18335714857266832607 17846911 113 18411976957725486480 18186145 218 18059021575079063492 20510252 161 18342742922469512744 20645464 45 18201723963632595812 20871998 184 18198911489929605174 21040471 1 18336557018559438495 21524375 3 18342170038451777774 23402539 116 18270108153836791895 23559900 14 18271815601675074206 2748010 2 18191881023987750543 305870 269 18262233296802446874 43471831 8 18260827077207489906 53812653 166 18342738494432050985 6333449 129 18341891921923084909 7364860 26 18053946143284727830 > <PUBCHEM_SHAPE_MULTIPOLES> 236.99 5.3 1.95 0.71 4.87 0.4 0 -2.45 -0.91 -0.68 0.03 0.16 -0.03 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 504.189 > <PUBCHEM_SHAPE_VOLUME> 135.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005691 (Propylbenzimidazole)
