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Showing structure for CHEM027836: (R)-Athanagrandione
41493 -OEChem-09042105333D 41 41 0 1 0 0 0 0 0999 V2000 -0.8223 1.4912 1.0381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 1.8785 0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4912 -1.9772 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 -0.4634 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 0.6737 -0.1316 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2314 -0.1014 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2651 -0.3479 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 1.5960 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 0.7738 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 0.2067 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 0.2744 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 -1.0761 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4779 -1.6151 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5425 -0.8291 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -0.7785 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 -0.3368 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 0.9695 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2325 -1.1845 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0221 0.8463 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 -0.7462 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 -0.7375 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 -0.9838 0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -1.0110 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 2.2864 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 2.2358 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.0228 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5523 0.0223 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5216 0.9838 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 0.8866 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 0.9058 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 -1.8415 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 2.1920 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8176 -2.5461 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 -1.8276 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3025 -0.8952 -0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3028 -0.0500 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 -0.5192 2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9170 -1.7426 1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 1.8987 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3545 -2.2581 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8361 1.5560 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 32 1 0 0 0 0 2 9 2 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 41493 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 132 437 127 233 36 205 511 161 114 166 22 422 152 349 42 378 24 337 374 318 286 265 458 11 410 12 263 269 128 4 148 276 102 14 444 510 83 479 52 120 475 126 325 75 470 56 504 8 108 6 18 432 379 23 158 153 521 514 93 156 164 362 179 82 5 248 359 48 180 219 1 400 107 13 106 498 137 33 97 237 172 39 254 72 239 493 67 7 117 367 496 49 211 25 350 113 74 30 17 87 438 9 404 182 256 45 495 252 90 20 99 34 61 91 38 430 124 178 234 298 3 28 19 343 376 175 361 270 273 63 69 491 58 509 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.68 10 0.06 11 0.06 15 0.6 16 -0.09 17 -0.15 18 -0.01 19 -0.01 2 -0.57 3 -0.57 32 0.4 39 0.15 4 -0.28 40 0.15 41 0.15 5 0.28 6 0.06 9 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 12 13 14 hydrophobe 5 4 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0000A21500000002 > <PUBCHEM_MMFF94_ENERGY> 28.5281 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.529 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18410855439017471680 10968037 39 18408602582868691519 11036077 3 13110966435406313053 11089746 13 11963390764796884031 11287383 113 18335421270535023256 11315181 36 17822014228982844169 11724838 91 18336262436112524356 11858739 19 12468630604667546104 12107183 9 17476925653641821810 12166972 35 18408889542614071828 12236239 1 18411136922341419980 12516196 113 18059855086344244305 12596602 18 17346602984459879179 12616971 3 16487246699160031824 12730499 353 17988926674280673814 12916748 109 16988847168538024064 13288520 33 18343580764153451695 13740256 8 18342455989179971819 13862211 1 18335417967425864034 1420 363 18335707143257779018 14251718 22 18410009939986650599 14251732 16 18409728495291040816 14251764 18 18131636695149145219 14461889 52 18337385058885701562 14848160 23 17676488349749565418 15099037 51 8358255942944933954 15183329 4 8935006953369904347 15531645 54 9583522022878088230 15716309 27 18273496780149071879 167882 2 17242186861768994100 17492 89 18124876764254426166 17834072 33 18342736325552499212 17834072 8 8646771084076444323 17844677 252 18343025479836205384 187816 3 15719392828296291357 19489759 90 15574711383152603077 19784866 170 13182748030951290913 200 152 18342736299809140592 20281389 69 10807937063679272283 20621476 66 9727638323524943415 20645477 56 11743844638570879737 21054139 6 16950282948733775179 21267235 1 18272375257014071702 22079108 93 18201147837173113082 2215653 11 7997974578863564080 22896161 15 18340767130175891910 23035841 295 18060138751659642039 23198884 109 11891329868504020859 23218964 4 9295291638110016182 23402539 116 16949999214461386773 23522609 53 17843710930362400161 23559900 14 18263918998910820169 3009799 131 15719386244269383757 34797466 226 17203615930164521836 3545911 37 18412544310901074862 4325135 7 18411980277940720438 474229 33 18412544314389414407 4938544 92 17060349488003402473 5104073 3 18267864991070015786 542803 24 13758352280185547128 59682541 35 18270962461164613434 6913067 236 17458620108137191494 7062679 117 18409449198100314447 7495541 125 18202277013823803544 9862886 166 17603873351088808843 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 17.22 1.67 0.93 2.32 0.06 0.08 -5.71 0.6 -0.61 -0.07 -1.14 0.11 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 739.428 > <PUBCHEM_SHAPE_VOLUME> 217.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027836: (R)-Athanagrandione
