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Showing structure for CHEM025647: 31-nor-Lanost-9(11)-en-3beta-ol
157009887 -OEChem-03242320463D 75 78 0 1 0 0 0 0 0999 V2000 -7.6019 -0.0372 -0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 0.8835 0.3777 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4021 -0.5290 0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0715 -0.6368 0.6031 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4542 0.6167 -0.0115 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4277 0.4439 0.2687 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8928 0.5516 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -0.9454 -0.2692 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4147 -1.4454 0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.7420 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 1.8166 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 -1.9761 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 -2.1104 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 -1.1223 -0.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2762 1.6230 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 1.5527 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 1.7002 0.3496 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8588 1.4078 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 0.0265 -0.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6973 0.6186 1.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7304 1.4001 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8842 1.1041 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9458 -2.4747 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3595 2.8594 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 0.5235 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8247 0.0208 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 -1.2063 -0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6847 -1.6423 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2555 -2.2813 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -0.7653 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -0.6247 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4952 0.4444 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6897 -0.9740 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -2.4483 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2006 -1.5531 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 -0.6396 1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -1.3651 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5204 1.6559 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 2.8636 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -2.8035 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 -2.0998 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 -3.0668 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 -2.1747 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 -1.1105 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 2.4578 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9324 1.5461 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 2.5451 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 2.1000 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 1.4158 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2106 2.4425 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 0.8074 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 -0.0669 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 0.5454 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 1.6024 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 -0.1287 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0871 1.5966 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2058 2.1736 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 0.3706 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 1.9179 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5880 -2.6319 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0393 -2.5322 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6002 -3.3067 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4688 3.4642 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3369 2.5150 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 3.5331 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0215 0.6717 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 -0.2595 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 1.3041 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5863 0.7652 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9159 -1.9864 0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3691 -0.8215 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8830 -2.4577 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -3.2755 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 -2.1923 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 -2.2596 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 66 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 27 2 0 0 0 0 26 69 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009887 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 26 28 2 20 9 4 18 12 21 29 3 23 19 22 10 8 5 11 27 25 17 7 15 24 6 13 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 11 0.14 15 -0.29 19 0.28 25 0.14 26 -0.29 27 -0.28 28 0.14 29 0.14 4 0.14 45 0.15 6 0.14 66 0.4 69 0.15 7 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 3 27 28 29 hydrophobe 4 17 22 25 26 hydrophobe 5 2 3 5 9 10 rings 6 2 3 4 7 11 15 rings 6 4 6 7 8 12 13 rings 6 6 8 14 16 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 095BC7DF00000001 > <PUBCHEM_MMFF94_ENERGY> 90.5851 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.773 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 10303807692187628613 11135609 187 18262527026296896396 11315181 36 18131636698731995185 11524674 6 17060617806440718534 11719270 70 17988924453519039566 12011746 2 18410008858129795093 12166972 35 18411702127053029560 12236239 1 18272370905658611649 12645989 146 18410857680710962188 12788726 201 18059856134981396929 13288520 33 18343584045012567547 13668630 136 17917717868986121550 13782708 43 18059294365320866782 13862211 1 18411421700817900584 14068700 675 18342459214906685416 14347332 77 18336263445350853900 14528608 73 18261672679016429653 14931854 50 18188477069586173687 15183329 4 18335423448489806194 15196674 1 18335977641004748483 15475509 8 18040716974150961788 15510800 12 17774736273035055118 18603816 31 17774991406038628454 18681886 176 18340762732361535120 20028762 73 18343865511658566822 20105231 36 18259991505228296083 2026 5 17916872322690393374 21267235 1 18335706069911581019 21682296 61 18342465811770275222 21781055 127 17488748861949294011 221357 26 18334857204333548036 23522609 53 18124067639729442128 23559900 14 18199741608888085841 23569917 315 18412269466848584511 23569943 247 18266742368799122794 249057 25 17917724516720276808 249057 3 18407760339697497942 3004659 81 18335416868330701576 3103668 31 17968933068473092180 335352 9 18407761435056401470 350125 39 18334572408640073272 3545911 37 18335699468778851593 3633792 109 18340484478995456945 4073 2 17968381264096154458 4325135 7 18260830376185114534 504579 68 17894344475591279647 59755656 215 18260548901197867098 59755656 520 16588021337834003411 6138700 20 18409449176293149222 6438161 24 18334851698517751578 > <PUBCHEM_SHAPE_MULTIPOLES> 590.94 20.21 2.57 1.09 16.87 0.2 -0.34 8.9 6.61 0.75 0.25 -0.25 -0.23 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1228.156 > <PUBCHEM_SHAPE_VOLUME> 335.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025647: 31-nor-Lanost-9(11)-en-3beta-ol
