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Showing structure for CHEM017416: 17beta-Trenbolone
25015 -OEChem-10091912323D 42 45 0 1 0 0 0 0 0999 V2000 5.0546 -1.1855 0.0458 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 -0.1277 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 0.6846 0.3192 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6617 -0.5724 -0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5294 0.8219 -0.2843 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9936 -0.3984 0.5554 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9535 1.7983 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2963 1.1118 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 -0.4429 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1734 2.0719 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8166 -1.7576 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -0.6240 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -1.6724 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 -0.3786 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 2.1533 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3793 0.8883 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -1.5539 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 0.9773 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -1.5622 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5707 -0.2319 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 0.5889 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 0.9190 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8736 -0.6574 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 2.6435 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9463 2.1816 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0328 1.3240 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7152 1.4828 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 2.9752 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 2.0508 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3052 -2.7123 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -0.6568 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 0.2373 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -1.5229 -2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 -2.5808 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 2.3422 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0922 3.0164 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 -2.1166 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -2.5184 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 -1.5079 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 1.9263 -0.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 -2.3396 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 -1.7706 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 37 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 25015 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 11 -0.29 13 -0.15 14 -0.14 15 0.14 16 -0.14 17 0.14 18 -0.14 19 0.06 2 -0.57 20 0.49 30 0.15 34 0.15 37 0.4 4 0.14 40 0.15 5 0.14 6 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 6 7 8 rings 6 14 16 17 18 19 20 rings 6 3 4 5 9 11 13 rings 6 5 9 10 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 5 > <PUBCHEM_CONFORMER_ID> 000061B700000001 > <PUBCHEM_MMFF94_ENERGY> 55.3943 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.629 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18340189900606517480 10616163 171 18411418393186862383 10646746 165 18409448064059948420 10967382 1 18410011052404305329 11132069 177 18410011052610072657 11471102 20 18411134757619860856 12236239 1 17458064841964664962 12403259 226 18336820893240458260 12403259 415 18335129891327298604 12596599 1 17988099866588991103 128620 24 17775002388322159735 13140716 1 18337115678056763649 13224815 77 18411421712927290477 13862211 1 18409442592398480211 14115302 16 17676494968478869230 14178342 30 18123461688214631416 14223421 5 18339079268142242908 14252887 29 17918000459773094454 14787075 74 18269551796325697816 14790565 3 17400083461805628804 15196674 1 18410291440807070097 15375358 24 18409447011777247139 15536298 74 18342739628160745193 15635459 17 18272661116424761911 15788980 27 16877941637761563823 15848702 151 17774731874165435087 16945 1 18266183837722697136 17349148 13 17894346674577670250 17802600 8 18409445869205105064 1813 80 17313104154948094725 18522853 276 18411980269393009649 19141452 34 18202565111919750327 192875 21 17167868551622769900 200 152 18131910477311836539 20510252 161 18271243820515109353 20645477 70 18130791144025186358 21267235 1 18409737252893102115 21421861 104 17969777484395713427 21452121 103 18270952561877055792 221490 88 18335708307167464698 23402539 116 18341322374868521414 23557571 272 18272655601829022388 23559900 14 18340201891347786642 2748010 2 18338240478130055852 2871803 45 18335416855002687795 296302 2 18272370914132326297 3286 77 18334290942759569644 335352 9 18409728435008485751 34797466 226 16199877287941755665 34934 24 18410287026071456035 350125 39 18409729578150709848 351380 180 18410289224756984698 4214541 1 18410291376678232569 5104073 3 18411136943721246753 5374978 207 18408600370591210616 59755656 215 18336267838680976382 69090 78 18272647969545660375 7495541 125 16226621800523207649 8809292 202 18260551138379878507 9709674 26 18411704261677831023 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 9.64 2.11 0.83 3.7 0.4 0.25 -1.31 -0.26 -0.07 -0.09 -0.52 -0.1 0.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.391 > <PUBCHEM_SHAPE_VOLUME> 215.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017416: 17beta-Trenbolone
