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Showing structure for FDB002706 (6alpha-Hydroxyphaseollin)
131751081 -OEChem-03252305043D 43 47 0 1 0 0 0 0 0999 V2000 0.9470 0.9240 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 0.1987 -1.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5948 3.2462 -0.3309 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 -0.0377 -1.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 -2.6425 -0.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 1.8573 -0.4129 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7974 1.4383 0.7683 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3359 1.0999 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 1.5513 -1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 0.6225 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 0.3832 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 0.8751 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8367 -0.1788 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 0.1522 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2678 -0.0834 1.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -0.3252 1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7393 -0.8053 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 -0.0713 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7338 -1.2042 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 -1.0650 1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 -1.2869 0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6419 -1.0810 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6392 -1.6506 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 -2.0144 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 0.0977 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 2.3084 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 1.7351 -2.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 2.2230 -1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 1.2569 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -0.4406 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 3.7405 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 0.3534 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 -1.4249 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -1.6448 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 -1.8442 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3452 -1.4240 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 -2.6511 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7629 -2.6267 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9991 -1.6937 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8917 -0.4196 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 0.9922 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0968 0.4551 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 -2.9196 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 3 31 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 15 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751081 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 0.08 11 -0.14 12 -0.15 13 0.08 14 0.08 15 -0.15 16 0.03 17 0.42 18 -0.15 19 -0.15 2 -0.36 20 -0.18 21 -0.29 22 -0.15 23 0.08 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.45 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 17 24 25 hydrophobe 5 1 6 7 8 10 rings 6 11 13 18 19 22 23 rings 6 2 6 7 9 11 13 rings 6 4 14 16 17 20 21 rings 6 8 10 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 3 > <PUBCHEM_CONFORMER_ID> 07DA5CA900000001 > <PUBCHEM_MMFF94_ENERGY> 87.0509 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.324 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 14763801732141008126 10369192 42 16665727307766747092 10498660 4 14634862093877898919 10670039 82 14779532470927977567 11135609 201 8430301412206185926 11578080 2 17988921133077134560 11796584 16 18411975867141585307 12363563 72 18336274474299225892 12403259 118 14549018753935943123 12596602 18 16415474965202518770 12633257 1 13542167399312836462 12892183 10 14548744954266126282 13140716 1 13756361176824321889 13544653 18 18273496758463083128 13583140 156 15697708208175086809 13782708 43 18267872873280100043 13914758 101 17632295636999661777 14178342 30 15984281629009615105 14251751 18 18201714085482557135 14251764 30 17130166229946665806 14341114 328 15338830984740177982 14848178 5 18273212023575033359 15183329 4 16877660136983647815 15188451 53 17274814775382228183 15210252 30 12251904798027708670 15238133 3 11963929520993747228 15475509 8 17968940773833538509 15788980 27 18341893013377573495 16752209 62 17385996235224785193 17349148 13 17988934404678351095 1813 80 18202292394006881196 18186145 218 16733534035859979973 18222031 100 18201728340431124060 193927 3 18410582760133848242 19438510 23 7997099324954139646 19784866 240 18343304751610399839 19862831 5 16370723746824532369 20511986 3 13398353422400461833 20626108 58 18343581867031618825 20645477 70 18042129910753100657 20775530 9 17905343827182547450 21069387 34 18342178890247337449 21120745 212 9433569536667791156 21304304 249 17060338504917763646 21307412 95 18260834769752639571 21503847 285 11242234247707234950 21756936 100 8790302406188123894 21859007 373 16987175833728805473 22079108 93 9151164368396833625 22393880 68 16153710972102574043 23379529 103 18041574640186088963 23559900 14 17458626769283619740 23569914 2 8284532434384548431 2637199 183 14201115717170766481 2838139 119 12179850515477922654 3004659 81 17458346321352634334 3009799 131 16732703848878166622 376196 1 16665717416536457804 392239 28 15913037742196115110 394222 165 16485000525827299552 427121 178 11815898976738974964 44062 13 17968099763381684723 46194498 28 16734692967695826839 463206 1 18334010601185597443 474 4 8214141858760361455 49207404 50 13758086172549106460 5104073 3 16414921971732337083 5281201 14 17023469775757269735 633830 44 17531801476510974381 76465 3 18272932717266163070 7808743 9 11095295544506233530 960060 61 18113621204905645438 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 11.63 2.15 1.79 5.23 0.43 -0.13 -9.02 2.28 -1.63 0.52 0.1 -0.15 0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1103.179 > <PUBCHEM_SHAPE_VOLUME> 252.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002706 (6alpha-Hydroxyphaseollin)
