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Showing structure for BMDB0063729 (Boldenone 17-sulfate)
29974768 -OEChem-12282220343D 51 54 0 1 0 0 0 0 0999 V2000 5.5002 0.5931 -0.5436 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1071 0.4146 0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5628 1.1087 0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3324 0.6600 -1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 -0.7245 -0.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 1.6581 -1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 -0.9761 -0.2216 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6520 0.1113 0.4259 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6397 -1.0211 0.3683 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3298 0.3658 0.1283 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0119 1.4741 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9717 -0.1537 -0.3240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6483 -2.2253 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 1.5365 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 0.3913 0.6603 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0773 -1.6908 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -2.1606 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -0.0488 1.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 -2.1635 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -0.8173 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 0.3192 2.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 1.6948 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6687 -0.7233 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 1.7939 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 0.5836 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -0.7408 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -1.2129 1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 0.4982 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 1.6687 -0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 2.2809 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 0.2291 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -2.9537 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5633 -2.7254 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 1.5610 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 2.4950 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 -2.0817 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4733 -2.0188 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -3.1280 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -2.0673 -1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -0.9894 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9223 -0.0212 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 0.7621 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 -2.4111 1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -2.9617 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -0.5372 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 0.2312 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 1.2182 2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0564 2.6227 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 -1.5993 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0531 2.7574 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 1.2743 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 12 1 0 0 0 0 3 51 1 0 0 0 0 4 25 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 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 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 29974768 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 1.67 12 0.28 15 0.28 19 0.14 2 -0.46 20 -0.28 22 -0.29 23 -0.14 24 -0.14 25 0.54 3 -0.68 4 -0.57 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.5 6 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 4 1 3 5 6 anion 5 7 8 12 13 16 rings 6 15 20 22 23 24 25 rings 6 7 8 9 10 11 14 rings 6 9 10 15 17 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 3 > <PUBCHEM_CONFORMER_ID> 01C960F000000001 > <PUBCHEM_MMFF94_ENERGY> 71.5706 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.834 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17704351065456311299 10498660 4 18412547600075903328 10591671 39 18408604799019140223 10906281 52 18200889383020804739 11315181 36 17775850133362394432 11961588 58 18113893854077853963 12011746 2 18273492373158971055 12236239 1 17749385988214960842 12403259 415 18130781283270690329 12633257 1 12612763414487814871 12788726 201 18270393880947261289 13288520 33 14620793808536093785 13631057 29 18200029680918991807 14528608 73 18413671314134581692 14790565 3 18337397153371142660 14931854 50 18271515413199112645 15183329 4 18411140204197555062 15196674 1 18340770351322482915 15788980 27 18113905961516834426 1601671 61 18408885144371914188 17349148 13 18059568058423180227 18335252 98 18334298682808108403 18608769 82 18336831991789457219 18681886 176 18341604979611567488 18769570 83 16950277386624422301 200 152 17418368087399038315 20511986 3 18261659437837782962 21150785 3 15339114676341974184 21267235 1 18342463685724715835 21279426 13 18341902870517792454 21637258 2 14692574286804429166 21857420 4 12703610167427343365 22393880 68 18271236222511987247 23402539 116 17313104176660106100 23559900 14 18129653218426342217 23569914 152 16694714381296892532 2838139 119 17822006510415372244 296302 2 17894912910560809707 300161 21 18114176432497299282 3004659 81 18337391544360320146 34797466 226 16487256608018576072 34934 24 18334574620495502890 350125 39 18340779255248435339 3545911 37 18412545422844034291 4340502 62 16443069369932800553 465052 167 9583525322009174468 484989 97 18196644319583528215 5104073 3 18337679624305733986 7495541 125 11455881486167038442 9709674 26 18341604967285821603 > <PUBCHEM_SHAPE_MULTIPOLES> 488.99 13.49 2.11 1.3 8.95 0.61 -0.41 -4.73 5.55 -0.38 0.18 -0.43 -0.29 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1038.449 > <PUBCHEM_SHAPE_VOLUME> 276.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063729 (Boldenone 17-sulfate)
