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Showing structure for FDB024037 (5,6-trans-Vitamin D3)
54253998 -OEChem-10181910463D 72 74 0 1 0 0 0 0 0999 V2000 4.8781 2.8114 1.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 -1.1188 0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1990 -0.5571 -0.5962 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1433 -0.6820 -0.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7508 0.8251 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 0.7735 -1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 -2.6594 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 -0.4939 0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5279 -1.0542 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7561 -0.4793 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 -3.3081 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 -2.4237 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 0.0633 -0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 -1.8894 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -0.2693 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 0.5293 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0524 1.0236 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 -0.6537 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2241 1.5709 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 0.1317 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 1.5186 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7436 0.4764 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3689 2.0937 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3346 -0.2668 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6204 2.5769 -0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0628 0.7604 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0412 2.1451 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8934 -1.4439 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3988 -1.1792 -1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -1.2403 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 1.0317 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 1.6376 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 1.0709 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2237 1.4698 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -3.1246 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -2.9558 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3225 0.1717 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 0.6142 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -0.7533 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -0.8025 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 -3.5587 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -4.2622 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -2.3187 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -2.9696 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 0.9237 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 -0.6951 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8106 -1.9060 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 -2.2147 1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -2.6363 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4512 0.6764 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 -0.2916 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 1.3362 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4148 0.2056 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7212 1.8161 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -1.6191 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8573 2.4038 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3927 1.4878 -1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 1.8856 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0170 -0.4284 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6332 0.8208 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0007 0.2078 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7896 1.2972 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1740 2.5033 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0168 2.8912 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 3.5262 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5909 0.8131 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1058 0.4660 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4829 2.8685 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6645 2.1312 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8900 -1.7041 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 -2.1746 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 3.0985 0.9270 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 3 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 3 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> 54253998 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 22 63 6 53 29 49 33 55 13 52 61 37 11 25 9 62 56 2 42 23 17 34 46 28 24 50 57 4 21 45 41 18 5 20 31 7 54 30 44 59 14 26 36 15 19 39 58 48 40 3 35 27 10 38 43 60 32 12 16 47 51 > <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> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 2 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 033BD9AE00000001 > <PUBCHEM_MMFF94_ENERGY> 79.7532 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.664 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967256403502584813 11456790 92 18410288095523815744 125118 31 18410577296756404892 12539765 74 18131641079598910615 12592606 108 8430306932136044233 12838862 33 18114452397880302093 12925494 130 18269552908954583328 13533116 47 17168413875637245562 13540713 4 17315905569179571935 13685833 64 8646768897901199918 14216079 64 8718828686862692233 14849402 71 18341615945370391217 15183329 4 14620520038261175058 15840311 113 18411422778543456165 16120349 18 18411415082141311895 17134984 74 11527952240438825812 1818759 1 9295282864246717901 18335252 114 18131347492782730264 18335252 98 9007055760479829158 20157964 124 18272373049221949414 2026 5 8574445218008539065 20554085 129 18059563694467941290 20721686 124 18060141995020062302 21033648 29 18337942511254694192 21150785 3 15195282011109152617 21403212 168 18410008823305703148 21521721 280 18411702071850970163 21792934 111 17968094192624141293 22224240 67 18334012787840350231 22956985 138 13408726180647941216 23576562 1 15051147092291688641 24771293 8 18335982064320222477 2838139 119 18412818084115363300 3711267 37 17775014453730054481 4093350 32 17988928829589391911 445580 126 18411414003545481368 465052 167 11314301751073361666 5104073 3 18186802491322064018 5758199 1 18411419505936664127 59682541 35 18041003938755077769 9962374 69 8213841658411938737 > <PUBCHEM_SHAPE_MULTIPOLES> 570.36 25.39 2.89 1.09 30.69 0.55 0.13 -21.02 5.02 -2.07 0.31 0.32 -0.21 1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1164.41 > <PUBCHEM_SHAPE_VOLUME> 331.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB024037 (5,6-trans-Vitamin D3)
