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Showing structure for CHEM018605: Estradiol acetate
9818306 -OEChem-10191917493D 49 52 0 1 0 0 0 0 0999 V2000 5.8357 1.2880 0.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -0.0518 -0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8653 0.5549 1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 0.6358 0.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9001 -0.7048 -0.2541 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3945 -0.8026 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6848 0.3326 -0.8085 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9706 0.3917 -0.0837 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 1.7642 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8279 -1.7445 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 1.7213 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2106 -1.0675 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 -2.1511 -0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 0.9118 1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 0.2383 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6542 -2.2356 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4489 -0.9911 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 1.3423 -0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -1.0706 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 1.2470 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 0.0421 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 0.2404 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0143 0.1094 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 -0.7763 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 -0.6834 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 0.1618 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 0.4874 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1068 1.6790 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 2.7426 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -2.6796 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5318 -1.9841 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 2.0300 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9043 2.4813 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6874 -1.1314 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -1.5654 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 -2.9831 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 -2.2727 -1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 1.8772 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 0.9526 2.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 0.1518 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7193 -2.4131 1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1049 -3.1000 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 1.0087 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 2.2991 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -2.0137 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 2.1202 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4401 0.8125 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4078 0.3447 1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2923 -0.9167 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 43 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9818306 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 7 8 2 10 5 4 6 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 0.08 22 0.66 23 0.06 3 -0.57 43 0.4 44 0.15 45 0.15 46 0.15 7 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 3 acceptor 5 4 5 8 10 12 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0095D0C200000001 > <PUBCHEM_MMFF94_ENERGY> 80.5857 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.62 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18040430032076645432 10076449 9 18336838477300798518 10354089 29 18409451388322405000 106641 1 17968099767164416201 10688039 33 17967251966432707677 11045977 3 17603311474892561331 11089746 13 17203322308692971097 11796584 16 15285647594846766235 12236239 1 17775002388554307399 12403259 415 18336820909940072044 12516196 113 11314031279275654519 12592029 89 18260828167981165235 12596602 18 18272373075155095491 12633257 1 18410292553309263765 12670543 26 10447933854200474003 12788726 201 17846512421491454952 13140716 1 18263086685440004359 13533116 47 17917430887149362350 13540713 4 17972318413666870815 13668630 136 12179846100303952417 14251764 18 18341048600762696263 14341114 176 18335140877715984884 14341114 328 17918277537046217825 14617045 38 18335144185310580638 14790565 3 17324374381367767428 14849402 71 18130224985795083345 15081414 286 18411982447310966836 15183329 4 9439413398245750147 15196674 1 18335976480962632692 15209294 21 18131636668978382321 15238133 3 17489879219135455785 15295992 7 17988357182216042922 15475509 35 16660911202624572360 1813 80 16660362554680118372 18222031 100 13190344539281107294 18769570 83 16272212955436988683 19141452 34 18412260674675255823 20028762 73 18412541050652645855 20261772 1 18334855026041090087 21033648 29 18264469763456700437 21267235 1 18335140839742125030 21637258 2 14634864284126421369 22182313 1 18116711820759797703 22224240 67 18410293627689443259 23559900 14 18342170099166642100 25147074 1 18191592062930607087 2838139 119 16415196737970014657 335352 9 18409729569043681302 34797466 226 15625946490814484621 350125 39 18408604747057793005 3545911 37 18409727366083809822 4325135 7 11458426843117065698 465052 167 17676491643941872218 5104073 3 18338791333719647754 542803 24 17418091022551997916 59755656 520 17846495946075573991 7495541 125 15719400554747128972 960060 61 8646766703220391075 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 13.52 1.94 1.12 10.98 0.47 0.41 -1.78 5.29 -1.36 -0.25 0.55 -0.3 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 985.183 > <PUBCHEM_SHAPE_VOLUME> 248 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018605: Estradiol acetate
