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Showing structure for CHEM019343: Diethylstilbestrol diphosphate
3032325 -OEChem-10111915033D 50 51 0 0 0 0 0 0 0999 V2000 -6.9201 -0.0625 -0.7835 P 0 0 0 0 0 0 0 0 0 0 0 0 6.9201 0.0180 -0.7857 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.9903 0.0583 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -0.0282 0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3921 -0.3186 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5347 -1.5043 -1.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3921 0.3087 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5349 1.4224 -1.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8407 1.0986 -1.7315 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8405 -1.1948 -1.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 0.5575 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4077 -0.5268 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 1.9929 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -1.9592 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 0.4260 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 -0.3956 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 2.5364 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 -2.5806 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 0.4007 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5512 -0.3021 1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 0.3320 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -0.3696 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9407 0.2764 1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 -0.1779 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 0.2077 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -0.2456 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 0.1799 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6349 -0.1497 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0078 2.0859 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 2.6379 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -2.5742 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -2.0199 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 3.5607 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 2.5642 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 1.9409 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -2.0171 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 -3.6000 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 -2.6409 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 0.4751 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0204 -0.3229 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 0.3522 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0203 -0.4432 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4767 0.2551 2.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -0.1033 2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4356 0.1318 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 -0.2240 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1659 -0.3286 -0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9346 -1.7739 -2.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1659 0.2844 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9346 1.6433 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 9 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 10 2 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 28 2 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3032325 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 4 7 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 1.51 10 -0.7 11 -0.17 12 -0.17 13 0.14 14 0.14 15 0.03 16 0.03 19 -0.15 2 1.51 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 3 -0.35 39 0.15 4 -0.35 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.5 49 0.5 5 -0.77 50 0.5 6 -0.77 7 -0.77 8 -0.77 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 10 acceptor 1 17 hydrophobe 1 18 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 5 6 9 anion 4 2 7 8 10 anion 6 15 19 21 23 25 27 rings 6 16 20 22 24 26 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 002E450500000001 > <PUBCHEM_MMFF94_ENERGY> 13.6651 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.97 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12179848303432270878 10299344 5 15697999639033552191 10835480 77 16225766319761745481 10906281 52 18042131968670553489 11524674 6 11095878281232030637 11991303 11 18336546109264301607 12011746 2 18410292510174747433 12166972 35 16343702149091907024 12236239 1 17632576046381384481 13617811 41 18410577275861674372 13673619 4 15841551868492232248 13685833 64 14908183045106883704 13782708 43 16916793942154775934 13911987 19 18259703393487382247 14251764 18 14261346968398431680 14251764 46 18202002131811568578 14341114 176 15626218043867960065 15048467 5 15574714694303226488 15131766 46 15287355244122218358 15461852 350 16588313812886792051 15849732 13 18410293631177029421 17980427 23 17749683886872727477 18222031 100 18412259528008476785 18681886 176 18201147845673487691 20511986 3 15647047196402566784 21150785 3 18409730668322881580 21267235 1 15985105219132470065 21315759 40 18060143115910585970 23522609 53 17273167689974050128 23559900 14 16988551446659005426 23569943 247 17415294840457078958 23576562 1 17969786465715323501 283562 15 18268998591700713368 3009799 131 17967250896869455005 3633792 109 16878220853780623634 4093350 32 11675144956801973200 59755656 215 17346599664117771895 > <PUBCHEM_SHAPE_MULTIPOLES> 536.97 21 1.66 1.62 0 0.01 0.2 0.04 -8.91 0 -0.52 0 -0.01 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1102.412 > <PUBCHEM_SHAPE_VOLUME> 312.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019343: Diethylstilbestrol diphosphate
