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Showing structure for BMDB0005830 (5a-Androstan-3b-ol)
92877 -OEChem-03232314163D 52 55 0 1 0 0 0 0 0999 V2000 5.6506 -0.1460 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 0.4904 0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9425 -0.6950 -0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4096 0.4138 -0.1934 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3509 -0.5755 0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0425 0.7446 -0.0133 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9762 -0.9824 0.2223 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7640 1.8630 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3054 -2.0509 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 1.9011 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -2.1418 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -1.6367 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 0.5273 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 1.5015 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7295 -0.9605 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -1.1451 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 0.6329 -1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 0.9564 -1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 1.3488 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 -0.0456 0.5504 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0301 0.3670 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -0.6317 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 -0.5994 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 -1.0527 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7298 2.1375 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 2.6460 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -2.8610 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3493 -2.2235 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 1.8474 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 2.8656 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -3.0972 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 -2.1587 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2484 -2.5534 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -1.9092 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1977 1.1788 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3751 0.7101 1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1296 1.4624 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 2.5036 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 -1.0811 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 -1.4098 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 -2.1193 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -1.1565 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 1.6513 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 0.4950 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8246 -0.0525 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 1.0038 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8318 0.1626 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 1.8992 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 1.5857 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 2.0945 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 -0.1888 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 0.5494 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 52 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 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 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92877 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 20 0.28 52 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 5 5 6 12 13 15 rings 6 2 3 4 7 9 11 rings 6 2 3 5 6 8 10 rings 6 4 7 14 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00016ACD00000001 > <PUBCHEM_MMFF94_ENERGY> 67.3421 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.538 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18338785832779229760 10062212 137 18409443709021476851 10616163 171 18413109459287226299 10646746 165 18413389813356399064 10967382 1 18411982455283384978 11132069 177 18408045121804190691 11806522 49 18408887325935634722 12011746 2 18411700968049403086 12119455 92 17060620014507062316 12236239 1 17894914031615884608 12403259 226 18410849967007954264 12403259 415 18409441505466045996 12403260 363 18412259570878989080 12403814 3 17967253109568591597 12507557 5 18335416867898444560 128620 24 17632859728327687169 13140716 1 18268149944754009859 13214271 11 18272651242938214517 13224815 77 18411421704543051729 13288520 33 18410576179885020640 13581323 91 18410293622740140204 13675066 3 18260830422875639307 13862211 1 18411695517092819802 14178342 30 18337682914435330689 14223421 5 18268149764402222023 14341114 176 18411706460943523906 14787075 74 18338795735855254355 15042514 8 18267024045095788403 15196674 1 18411700997460104835 15536298 74 18343587308882043238 15788980 27 17385441016206987840 16945 1 18194680363195927467 17349148 13 18187082866617808474 17492 89 18338234869130608219 17802600 8 18409165523868012323 17862501 102 18408882932226191706 1813 80 17240484681010023166 18186145 218 18412265021234510420 18522853 276 18411703179630519313 19591789 44 18268709591957006915 200 152 18201429286343122815 20510252 161 18272654515207649649 21033648 29 18336811052990536832 21267235 1 18410865372971021674 21279426 13 18196938769218044478 22854114 111 18409452492039329255 23402539 116 18201432601446030069 23557571 272 18273220811051363847 23558518 356 18191881015139587025 23559900 14 18342173307344026130 26918003 58 18410009935960877753 2748010 2 18410578400662850015 296302 2 15913327991816709181 335352 9 18411982438087633284 34934 24 18339920420919231379 350125 39 18410858780607854304 351380 180 18342737429337917408 3545911 37 18409449167824332435 42 15 18335140903343376896 4214541 1 18410292493063722561 474229 33 18412262856624019938 5104073 3 18411136900792692322 59755656 215 18409450267294301591 633830 44 18060424603223767308 69090 78 18342454871866223018 7364860 26 18200036118742360454 9709674 26 18411989043732081611 > <PUBCHEM_SHAPE_MULTIPOLES> 405.72 9.1 2.09 0.98 2.64 0.29 0.4 0.12 -1.21 -0.3 -0.08 -0.22 -0.25 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 857.985 > <PUBCHEM_SHAPE_VOLUME> 226.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0005830 (5a-Androstan-3b-ol)
