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Showing structure for BMDB0002157 (27-Norcholestanehexol)
196302 -OEChem-09032120193D 78 81 0 1 0 0 0 0 0999 V2000 -0.1670 -1.3338 1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 2.5101 0.0501 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8784 0.9733 2.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 -1.3344 1.1606 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6939 1.2504 0.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9881 3.2332 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -0.9939 -0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3314 0.4168 -0.8046 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8328 0.4092 -1.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5733 -0.4761 -0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1333 -0.5314 -0.3215 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7764 -0.5908 -0.5276 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3937 -1.8479 0.2703 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9189 -1.8842 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7337 0.9056 -0.5129 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6036 1.2401 -1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 1.8304 -1.1747 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9988 0.6455 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 1.8021 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7947 -1.2262 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1895 -1.7204 -2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 -1.6744 -0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0123 1.5634 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 -1.3560 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 -0.6775 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1165 0.8123 1.6016 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2578 -1.1885 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -2.8892 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 -0.7375 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8686 -0.2352 1.3306 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3470 0.9276 0.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4826 2.1776 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2272 0.8524 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -0.0208 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 0.0189 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 -0.2410 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 -2.8840 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -2.4085 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -2.4851 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 0.8107 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 2.3049 -1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 1.1449 -2.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 2.4065 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 0.3859 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6404 1.3784 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 2.8224 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 1.4496 -2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -2.3095 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1685 -1.0916 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 -1.8184 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -2.7370 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 -1.2025 -2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -2.0031 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 1.6061 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 2.6057 0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 -0.9597 -2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1941 -2.4057 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5683 -1.3525 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 -0.8262 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6079 -1.2463 2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 1.2616 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -0.4727 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 -1.9972 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 -0.3720 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5366 3.4040 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1738 -2.6142 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -3.5272 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -3.5331 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7411 0.0526 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2457 -1.5839 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8787 1.9274 3.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 0.0501 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 0.6363 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6622 -1.0137 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 1.9964 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5062 2.5241 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7031 1.5240 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 4.0041 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 62 1 0 0 0 0 2 17 1 0 0 0 0 2 65 1 0 0 0 0 3 26 1 0 0 0 0 3 71 1 0 0 0 0 4 30 1 0 0 0 0 4 74 1 0 0 0 0 5 31 1 0 0 0 0 5 77 1 0 0 0 0 6 32 1 0 0 0 0 6 78 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 22 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 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 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 196302 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 8 7 9 11 10 12 3 13 2 4 5 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 13 0.28 17 0.28 2 -0.68 26 0.28 3 -0.68 30 0.28 31 0.28 32 0.28 4 -0.68 5 -0.68 6 -0.68 62 0.4 65 0.4 71 0.4 74 0.4 77 0.4 78 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 5 7 8 12 16 18 rings 6 11 15 20 23 25 26 rings 6 7 8 9 10 13 14 rings 6 9 10 11 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 0002FECE00000006 > <PUBCHEM_MMFF94_ENERGY> 120.8574 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.395 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18333169453351681612 10675989 125 16457676107405484037 10692045 39 18341614789828444494 11578080 2 14835581132631274665 12035758 1 17894920632516564051 12422481 6 18186512216263052572 12760667 363 11241964854847944668 12925494 130 18266725914394529764 13140716 1 18115320006606424267 13690498 29 11599131367593992949 13782708 43 13045947910308366600 13947930 73 15937557998705066441 14347332 77 7997701891252914262 14849402 71 18269274728318275232 14856354 85 17060050493343310365 15064981 113 11964211044143974411 15183329 4 18059849584755174800 15840311 113 18201167546530257385 17349148 13 16154289225420109839 17980427 23 18341330075929422149 1813 80 16009036021229577670 18393751 57 18413394237394786223 19377110 9 18411421725933700277 20567600 247 12179842814421985576 21033648 29 17703495663064699850 21637258 2 14273741771557703007 21792934 111 18040438776930740589 21859007 373 17097191866954095949 22122407 14 17704077338874812360 23559900 14 18043820779807962710 23576562 1 13613936926305740921 2838139 119 17060329726188927832 3383291 50 16805328807362947307 392239 28 18412260623156682112 397830 11 18259985980987119158 4058900 60 14692301607815272047 4093350 32 17060069116474584116 437815 12 8142088667412169054 5104073 3 18116431431914057290 59682541 52 9727638289238960688 6608658 132 14836135320535168147 > <PUBCHEM_SHAPE_MULTIPOLES> 623.33 17.48 2.69 1.86 16.1 0.62 0.34 6.87 10.54 1.95 -0.21 -1.92 0.12 -0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1295.165 > <PUBCHEM_SHAPE_VOLUME> 351.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002157 (27-Norcholestanehexol)
