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Showing structure for BMDB0006719 (5,6-trans-Vitamin D3)
12303099 -OEChem-09032121223D 72 74 0 1 0 0 0 0 0999 V2000 5.7521 -3.4410 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2672 1.2587 -0.3341 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5175 0.3761 -0.5813 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2716 0.1663 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9573 -0.8858 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -0.9610 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 2.3094 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 1.0177 -1.3574 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0978 0.7318 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8188 1.9771 -1.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 2.3992 1.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 2.0706 1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 0.0773 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 2.3055 -0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2463 0.1253 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -0.4618 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6376 -1.4468 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5456 0.6830 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3025 -1.9325 0.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 0.0763 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -1.2758 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 -0.7801 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 -2.7510 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 0.6467 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -2.2519 0.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9937 -0.3015 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0582 -1.6417 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 1.9100 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 0.0689 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 -0.2350 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 -1.7809 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 -0.8382 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -1.9385 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1496 -0.8205 -1.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 2.0891 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 3.3078 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3291 1.2821 -2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 2.4854 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 1.2853 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 2.7454 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 1.7035 2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 3.4002 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 2.8659 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 2.0865 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -0.7749 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6512 0.5991 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 3.1259 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0512 2.6609 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 2.1593 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1585 -0.8257 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8403 0.3885 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7147 -0.9676 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2719 -2.3095 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4000 -0.9618 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 1.6495 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1413 -2.5841 0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0484 -1.1364 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 -1.7874 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0400 -0.1769 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4418 -1.1715 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4818 -0.1228 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 -2.1356 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8074 -3.2288 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8522 -3.5455 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 -2.5266 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9997 0.1341 0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6920 -0.4711 1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 -1.5099 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7060 -2.3389 0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3299 2.2991 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 2.5863 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1241 -3.2074 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 2 0 0 0 0 18 55 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12303099 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 10 13 21 17 24 18 31 9 12 32 19 30 5 27 2 8 6 3 28 23 25 7 4 14 26 20 15 16 22 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 12 0.14 15 -0.15 18 -0.15 20 -0.14 21 0.14 24 -0.14 25 0.28 26 0.14 28 -0.3 4 0.14 50 0.15 55 0.15 70 0.15 71 0.15 72 0.4 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 3 19 22 23 hydrophobe 5 2 3 4 5 6 rings 5 8 13 16 17 19 hydrophobe 6 2 4 7 9 11 12 rings 6 20 21 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00BBBAFB00000001 > <PUBCHEM_MMFF94_ENERGY> 80.6061 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.667 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18340490057514441864 11991303 11 12829498072813424625 12035758 1 17846221089706717863 12107183 9 17632299029744399959 12166972 35 18335137588183149340 12236239 1 18409161083283713756 12788726 201 17346596331829909088 13073987 5 18059287665952476912 13533116 47 18202274781036635374 13673619 4 18335136514499074413 13685833 64 18341891909022339220 13782708 43 18334571339251225867 14028597 1 16988570073953935987 14040221 275 18123214333334139073 14251764 18 17560801060954136783 14251764 30 18408885139939712347 14767858 380 13695581166141451463 14849402 71 17630605833108727625 14955137 171 18411701028253324397 15064986 266 18410017615657925332 15131766 46 11166783608933302754 15142383 8 10592046860786144050 15183329 4 17346875650210602740 15352257 5 18335139804011766411 17492 89 17843683262805148958 18335252 98 18335423495486299082 18608769 82 18334292119254100419 21267235 1 18273215279702932598 21623969 137 18272654540919781774 21792961 116 18340478972604771173 22149856 69 18130512959362449392 23522609 53 17487913399988654809 23559900 14 17987778784109724920 23576562 1 8213839467646607675 24771750 20 17754463674894943684 3004659 81 18340197498234396950 3178227 256 18272375304016261747 3383291 50 18411414016389068898 4093350 32 15554165991140197264 4149490 64 18260259760284769562 4169191 19 8430323467385418775 437795 83 10809606122657914159 44880568 143 17385437709193441093 46194498 28 18041271141371400196 5104073 3 17632008634088688306 58083652 198 17346303930504013377 636775 8 18335428950359224014 999808 66 18408886248394871463 > <PUBCHEM_SHAPE_MULTIPOLES> 570.36 22 3 1.47 0.08 0.77 0.15 16.69 5.31 -0.38 0.46 2.13 -0.16 2.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1165.782 > <PUBCHEM_SHAPE_VOLUME> 331.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006719 (5,6-trans-Vitamin D3)
