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Showing structure for LMDB00117 (Pregnenolone)
8955 -OEChem-03112021493D 55 58 0 1 0 0 0 0 0999 V2000 -5.5161 1.0975 0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 0.2684 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.2529 0.0644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4603 -0.9720 -0.3771 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0227 -0.9589 0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6941 0.3347 -0.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1822 0.4182 0.2014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6099 1.5013 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6409 -0.1122 -0.5817 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1470 1.6141 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3625 -2.1520 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 -1.6319 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -2.1985 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8835 -0.9412 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 0.3937 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 1.4951 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 -2.0853 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.8310 1.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3897 -0.9766 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 1.0078 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 0.6555 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 0.2359 -0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1762 1.9225 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -0.9562 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -0.9812 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 0.2497 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 1.4690 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 2.4090 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 0.0501 -1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 1.8545 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 2.4747 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -3.0407 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2791 -2.4268 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -1.9009 0.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 -2.1113 -1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -3.0750 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -2.3946 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 1.3120 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 0.4468 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 -0.4421 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 1.8884 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 2.3656 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -3.0161 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 1.8479 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 0.8209 2.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 0.1561 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7857 -1.8728 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 -1.0848 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7902 1.8815 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0082 0.3776 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0333 -0.0887 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 1.7092 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 2.6656 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 2.3275 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 0.5973 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 55 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 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 12 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 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 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8955 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 13 0.14 14 -0.28 17 -0.29 19 0.14 2 -0.57 21 0.45 22 0.28 23 0.06 43 0.15 55 0.4 7 0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 9 11 12 rings 6 3 4 5 6 8 10 rings 6 5 6 7 13 14 17 rings 6 7 14 16 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 000022FB00000001 > <PUBCHEM_MMFF94_ENERGY> 77.1789 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.623 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17346880061089170714 10498660 4 18409168809671124204 10906281 52 18338816574988965260 11089746 13 17489580186754061656 11112241 14 16628250363929060136 11132069 177 18408886235240703966 11578080 2 17129569404763267403 11595378 159 17023452080102101140 12011746 2 18272371970841896412 12236239 1 17749104513322496672 12403259 415 18189617151147603453 12403814 3 17749103404814843821 12592029 89 18187364277750538243 12788726 201 17417258632326244249 13140716 1 18265894846600788848 13224815 77 18411699872263225114 13533116 47 17846216601123222679 14790565 3 18120661485670736740 15081414 286 18412272713690028452 15196674 1 18410576179959231095 15238133 3 15719392776587606628 15375358 24 18187365419815965698 15536298 74 18342178838919051118 15788980 27 17022620871060339932 1601671 61 18409728482580381300 16945 1 18266450087087985255 17349148 13 18131348592494473903 1813 80 16950287295060914894 18186145 218 18342172229248946303 200 152 17846494833884479743 20645477 56 18334009506173943997 20645477 70 18342177709358665158 21033648 29 18270666611180640121 21267235 1 18338244777814793134 21421861 104 17968646117665656242 23227448 37 18336265759546884199 23402539 116 17775563143853325909 23402655 69 18273214196522146878 23557571 272 17845937462777669191 23559900 14 18341894061555679406 296302 2 18261110772739723423 3004659 81 18334014956951750646 335352 9 18410575076817131750 34797466 226 17345766316441182492 34934 24 18410290328595449102 350125 39 18338803437269510723 3545911 37 18412265042772780230 3680242 22 18334010562915169274 474 4 17241616190107465004 5104073 3 18409168796464664419 5283173 99 18042396941744908437 542803 24 17917994966610370341 59755656 215 18411421670980379542 9709674 26 18409172138076073855 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 11.21 2.15 1.08 0.76 0.67 -0.31 -3.32 0.33 0.42 0.35 -0.13 -0.31 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 983.102 > <PUBCHEM_SHAPE_VOLUME> 256 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00117 (Pregnenolone)
