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Showing structure for BMDB0000899 (Androstanedione)
222865 -OEChem-03112022303D 49 52 0 1 0 0 0 0 0999 V2000 -4.9939 1.1095 0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -0.0589 0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 0.4425 0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6506 -0.7877 -0.2867 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6544 0.4199 -0.2784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0640 -0.7045 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7934 0.5781 -0.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2808 -0.9459 0.1553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5789 1.7850 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -2.1064 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 1.7698 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -2.1494 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 -1.8198 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 1.5438 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 0.2683 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 0.6276 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 -1.0672 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 -1.2298 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 0.7439 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 1.4809 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 0.1004 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 0.3370 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7529 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -0.6762 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -0.9916 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 2.0529 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 2.5933 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 -2.9512 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -2.2506 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 1.7332 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 2.7114 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -3.0798 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -2.1890 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -2.7490 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -2.0461 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 1.4790 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 2.5325 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 1.6287 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 0.5330 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 -0.0930 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -1.1067 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -1.9888 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 -1.4795 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 -1.5504 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 1.6669 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 0.7992 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 -0.0722 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 2.1945 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 1.7543 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 4 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 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 222865 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 15 0.45 17 0.06 18 0.06 2 -0.57 20 0.06 21 0.45 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 5 6 7 13 15 18 rings 6 3 4 5 8 10 12 rings 6 3 4 6 7 9 11 rings 6 5 8 14 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0003669100000001 > <PUBCHEM_MMFF94_ENERGY> 65.1647 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.539 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18336260232145799163 10646746 165 18412827967241182404 10967382 1 18411702058401546258 11132069 177 18335145297501128471 11578080 2 16807561760812885174 12236239 1 17894631465791366272 12403259 226 18409725153996817372 12403259 415 18335696152763841132 12403260 363 18267860756031781630 12403814 3 17822012021527838445 12507557 5 18335697252101083672 12592029 89 18335702724137495002 13140716 1 18338799042958791464 13214271 11 18272652355324168711 13224815 77 18409167722690820815 13675066 3 18260552242175813411 14178342 30 18337117769568939777 14223421 5 18339644421345276334 14341114 176 18412268307243227010 14787075 74 18338232794507617834 14790565 3 18194975251514499604 15163728 17 14906517182423415225 15196674 1 18411420634874701019 15536298 74 18343306933480283446 15788980 27 17022617572240555060 16945 1 18266172825321068175 17349148 13 18040435507753298056 1813 80 17167863037491234902 18186145 218 18410293601291625758 19050596 39 18410295821620964473 19591789 44 18268146654851538227 19784866 9 18412265016913273546 200 152 18202274819264092847 20715895 44 18043521708445049213 21033648 29 18262217976675694564 21267235 1 18410302427333725090 21421861 104 18042966463061180730 22854114 111 18409171016941338383 23402539 116 18201994451850958788 23557571 272 18130514131598734127 23559900 14 18343021060979307550 26918003 58 18409727361351265473 2748010 2 18410015450514314983 296302 2 16343703235576142102 335352 9 18411983520424686158 34934 24 18340764854381301635 350125 39 18410576206356918648 351380 180 18342455950182283984 3545911 37 18410294692039245355 42 15 18333450954140322672 4214541 1 18410011035361729177 5104073 3 18410012169111620936 59755656 215 18337957779288353606 633830 44 18131073735819916532 69090 78 18341891922018270774 7364860 26 18199473173157778998 9709674 26 18411707581714125910 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 9.53 2.1 1.03 2.02 0.43 0.45 -0.63 -2.29 -0.24 -0.06 -0.1 -0.22 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 900.43 > <PUBCHEM_SHAPE_VOLUME> 231.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000899 (Androstanedione)
