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Showing structure for CDB005756 (Phenylbenzimidazole)
12855 -OEChem-10091914573D 25 27 0 0 0 0 0 0 0999 V2000 -0.4881 1.0505 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -1.1237 0.2381 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 0.6853 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 -0.0638 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 -0.6760 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 -0.0248 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9919 1.4070 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 -1.3751 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -1.1546 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.1419 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1867 0.6953 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -0.6709 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 -1.1179 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 1.1785 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 0.0485 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 1.9802 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 2.4675 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 -2.4367 0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -2.0733 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 2.0355 0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 1.2165 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1298 -1.1969 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 -1.9973 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 2.0856 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5843 0.0768 -0.0124 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 16 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 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 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 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 M END > <PUBCHEM_COMPOUND_CID> 12855 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 0.03 10 -0.15 11 -0.15 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 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.15 4 0.13 5 0.23 6 0.05 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 donor 3 1 2 4 cation 5 1 2 3 4 5 rings 6 3 5 7 8 11 12 rings 6 6 9 10 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 0000323700000001 > <PUBCHEM_MMFF94_ENERGY> 33.4645 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.479 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18187079547072572437 10608611 8 18411415120316352744 11132069 177 18260546727659409869 11471102 20 18272650143300005548 11615757 297 17418096541637669024 12032990 46 18409453595903966115 12236239 1 16443063898339578592 13214271 11 18411415137622452463 13296908 3 18410856568235037910 13675066 3 18334017215571525539 14325111 11 18410573980856516329 14866123 147 16903568771504277754 15196674 1 18410575088968602212 15219456 202 18341895190424858678 15375358 24 18410573993847179586 15536298 74 18413107264521670444 17834074 16 18411983559137647598 18175812 5 18412263938839428982 18186145 218 18260825973263146852 19141452 34 18271529797029002583 1986462 14 18334296452785872519 200 152 17704068490999452031 20279233 1 18411985758218879974 20510252 161 18412826863429579257 20528008 55 18413105073829912627 20645477 56 18261674771108582061 20645477 70 18131071489715823942 21267235 1 18410020939419299986 22485316 2 18412261739837518990 22854114 59 18272932747599901144 23402539 116 18410846672630394710 23402655 69 18272932708961169124 23557571 272 18335424534372928828 23559900 14 18411417272548466774 26918003 58 18343299262668459074 3545911 37 18411702088503286060 4028521 119 18260540087856326285 42 15 18335421261818533522 4214541 1 18410856533980969961 474 4 16154849023057557644 4990 188 18341616984229607214 5104073 3 18410855455901799730 69090 78 18343298184537046975 7364860 26 18265046925736511778 77779 3 18411702092687314664 9709674 26 18410862078821114158 > <PUBCHEM_SHAPE_MULTIPOLES> 298.73 9.11 1.49 0.67 1.13 0.01 0 0.11 -0.05 -0.11 0 0.06 0 0.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 670.523 > <PUBCHEM_SHAPE_VOLUME> 158.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005756 (Phenylbenzimidazole)
