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Showing structure for BMDB0006759 (3a-Hydroxy-5b-pregnane-20-one)
24779614 -OEChem-09032121243D 57 60 0 1 0 0 0 0 0999 V2000 -4.6560 -0.9979 -1.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 -0.0365 0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6436 0.5308 0.7526 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1160 -0.7855 0.1326 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3696 -1.0155 0.5048 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2935 0.2218 0.2794 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1874 0.7753 0.5186 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9945 -0.5002 0.9275 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2439 1.7479 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 1.3902 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -1.9791 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3975 -0.2919 -0.6859 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0094 -2.1676 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 -1.7842 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 1.1201 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 -1.7862 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 -0.3719 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 0.6650 1.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 1.9598 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 1.2851 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8443 0.0850 -0.7882 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7309 0.3717 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 1.5640 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 0.4042 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 -0.7187 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4113 -1.2971 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 -0.6260 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 2.2821 1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 2.4836 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 1.1417 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1612 2.2824 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -2.1278 1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6178 -2.9005 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.1739 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5667 -2.2492 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -3.1324 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 -2.6526 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5537 -1.7805 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 0.3461 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0286 2.0524 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 -2.3327 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -2.0112 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -1.3343 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 0.3423 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 -0.1190 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 0.8880 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4848 1.5688 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1186 2.8923 1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 2.1543 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 1.7600 2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 1.4516 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3815 2.1874 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9089 0.3425 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0441 1.8654 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 1.3039 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 2.3989 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9156 -0.6905 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 57 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24779614 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 46 52 9 38 18 45 48 34 33 29 47 37 4 19 27 11 10 35 17 49 44 36 5 8 28 24 41 51 14 15 21 6 22 30 25 31 16 26 43 40 20 2 32 13 12 50 23 42 7 39 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 12 0.06 2 -0.57 21 0.28 22 0.45 23 0.06 57 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 5 6 12 13 16 rings 6 3 4 5 6 9 10 rings 6 3 4 7 8 11 14 rings 6 7 8 15 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 3 > <PUBCHEM_CONFORMER_ID> 017A1B5E00000001 > <PUBCHEM_MMFF94_ENERGY> 80.5797 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.655 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18131914875068269130 10498660 4 18040999505425759700 10759866 29 17822004298633412354 11089746 13 17022615382271431956 11552529 35 9077957793235063541 11796584 16 15841546375624628125 12011746 2 18412545413800295684 12236239 1 13542469769737556370 12403259 415 18410287034614152017 12403814 3 17748834015928948653 12670546 177 18333731333800295860 12788726 201 17845380951170018745 128620 24 18259708895229621207 13140716 1 18123196963341226547 13224815 77 18410013199898509474 13583140 156 16443353073887144480 13675066 3 11095880449736041536 14790565 3 17763190137791173713 15163728 17 15938352774340653655 15196674 1 18339085882360308202 15238133 3 13984660308976666527 15375358 24 18333735714909588986 15788980 27 16732707142722534824 1601671 61 18334859437426209740 16945 1 18341894112451371241 17349148 13 18411970360692415896 17959699 21 17821732766796272180 18186145 218 18336547101775208283 19489759 90 15502376738028060649 19862831 5 18336825303876121315 200 152 18202561778824330483 20645477 70 18271813363385891190 20871999 31 18407760339359913605 21267235 1 18339377296250343218 231179 274 17313104155090246142 23227448 37 18041850634836647206 23402539 116 17988644077605192929 23402655 69 18342173319917464357 23557571 272 17676211272951436117 23559900 14 18270678796103105120 2838139 119 16878488052402210781 296302 2 17894352176478164683 3004659 81 18187927232093904410 34934 24 18409446990387047050 350125 39 18335713779435951681 3545911 37 18409452496213198242 3759504 43 17458630042191312835 4028521 119 18334575728844984899 4340502 62 16081094774480855504 474 4 17096664273756718036 5104073 3 18340213973011845410 5283173 99 17968652709902404612 9709674 26 18271819964550008958 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 10.62 2.1 1.32 2.97 0.39 0.04 -1.25 3.43 0.16 0.02 -0.53 -0.37 -0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 975.885 > <PUBCHEM_SHAPE_VOLUME> 256.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006759 (3a-Hydroxy-5b-pregnane-20-one)
