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Showing structure for FDB024070 (19-Oxoandrost-4-ene-3,17-dione)
16399653 -OEChem-03232315123D 46 49 0 1 0 0 0 0 0999 V2000 5.0853 1.0063 -0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 1.0083 2.2388 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 -0.4078 -1.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 -0.7713 0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1654 -0.7565 -0.2474 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0692 0.3740 -0.3216 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8869 0.5772 0.0371 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5539 0.4307 0.1791 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6640 1.7441 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1382 1.6810 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0538 -2.1169 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 -1.8225 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 0.2050 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 -0.9580 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -1.2955 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -2.0911 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 1.4350 -0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 0.9346 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 0.8843 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 1.2901 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 -1.2179 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 -0.1332 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8179 -0.5990 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -0.8671 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 0.1186 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 2.1643 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 2.4650 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1831 1.5079 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 2.6543 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -2.9193 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0104 -2.3599 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9302 -2.8111 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 -1.9130 1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 -1.9807 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -3.0624 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -1.5347 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 -1.6731 -1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 2.4679 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 1.2961 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1384 1.0620 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 0.1794 2.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 1.8757 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 1.0802 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 1.6091 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 1.9239 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 -2.2234 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 2 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16399653 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 5 2 7 4 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.57 13 0.45 14 -0.28 15 0.06 16 0.14 19 0.45 2 -0.57 20 0.06 21 -0.14 22 0.49 3 -0.57 43 0.06 46 0.15 7 0.06 8 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 5 7 12 13 15 rings 6 4 5 6 7 9 10 rings 6 4 6 8 11 14 16 rings 6 8 14 17 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 10 > <PUBCHEM_CONFORMER_ID> 00FA3D2500000001 > <PUBCHEM_MMFF94_ENERGY> 58.0735 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.621 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17989210369285555898 10498660 4 18260551138669788372 10967382 1 18335138648754779646 11315181 36 18130793369567117120 11578080 2 17915149391832066649 12011746 2 18410294718273370686 12236239 1 18130792235463674865 12403259 415 18410849967176739769 12403260 363 18190450580592231066 12553582 1 18336282179729342584 12592029 89 18040709247752599403 13140716 1 18338525140289317082 13224815 77 18272651242431792824 13533116 47 18131632257461842062 15099037 51 18260544528530503583 15163728 17 14925330925691182927 15196674 1 18407759222636794318 15238133 3 14345788323430132958 15309172 13 18334870385049830026 15375358 24 17748829618125024120 15420108 30 16759449172000929489 15536298 74 18341607118410088318 16752209 62 18114739335227439140 16945 1 18259992599315477130 17349148 13 18272931617907464135 18186145 218 18341897363614967915 192875 21 18343581858547536561 19862831 5 18410854356358658943 200 152 17988922280001213063 20645477 70 18262234418105591214 21267235 1 18409736148801787447 21285901 2 17895465934491382887 21637258 2 15912750783415982135 221357 26 18410846656030962869 22393880 68 18264477413040874751 23402539 116 17489869319520434237 23493267 7 16950856794966160152 23557571 272 15195297403876471953 23559900 14 18341608282641865104 2748010 2 18409739468938068658 2838139 119 15865724593718195407 296302 2 16732702761460169438 3004659 81 18114179697390089934 312423 11 16988852704133976344 3286 77 17703501117509303930 335352 9 18263642853344647134 34934 24 18261106418117684374 350125 39 18264785417766666041 4028521 119 18334573546832878063 4280585 95 17407403538014401478 495365 180 17845922026991832738 5104073 3 18408884018647202849 633830 44 17312827052400818254 69090 78 18411414020757193879 9709674 26 18263925599647761023 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 9.25 2.07 1.26 0.49 0.49 -0.63 -0.2 2.99 0.3 -0.03 -0.63 -0.39 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 945.742 > <PUBCHEM_SHAPE_VOLUME> 234.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB024070 (19-Oxoandrost-4-ene-3,17-dione)
