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-2.9516 2.3941 2.5369 0.3871 4.0098 3.6788 4.5465 -1.8045 -0.6488 0.4075 -1.9251 -2.4544 -0.4896 0.0155 -3.9517 -0.3619 -2.7318 -2.901 1.5731 -5.0159 -4.7242 1.4022 2.1173 -2.0201 -3.5315 -3.5065 2.4354 2.1672 0.9305 0.9478 -0.5792 -5.9277 4.5693 4.1714 4.1457 1.1706 0.1105 -0.6219 0.6785 -0.6267 0.5703 1.8425 1.9119 0.3324 -1.9686 -1.7181 0.6579 -1.1377 -1.8666 0.9756 -0.693 1.7401 -2.4353 1.6622 -0.8725 0.2881 -0.6957 -0.4697 0.3917 1.7255 2.7951 2.2513 2.6884 0.4116 -2.7484 -2.6576 -1.9274 0.9529 -1.231 -1.683 -1.7463 -2.8113 1.0845 0.1908 1.9128 1.6367 2.7379 -3.3865 -1.7191 -2.6053 0.8295 2.3975 1.8741 -1.8514 0.2354 0.5977 0.2381 -0.0532 -0.3901 0.188 0.5831 0.0719 0.6375 -0.2266 -0.1456 -0.4592 0.2494 -0.9352 -1.5563 -0.462 0.246 1.2242 -0.1161 -0.1158 0.1886 1.3294 -1.4717 1.2647 1.6744 0.3867 -0.9704 0.6499 1.7276 -0.7442 0.3793 -1.2207 -1.5115 -0.5757 1.1004 -2.0138 -0.8191 -2.1177 -2.0521 -1.6814 1.3348 -0.0157 1.2538 1.8313 1.7076 0.6488 0.4721 -1.1785 -0.1141 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0096213300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.0078 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18341607161328307743 10411042 1 16827559026081309918 10759866 29 18042414702225480756 10906281 52 18267042668416342460 10967382 1 18412548686602311436 11132069 177 18412268336880678015 11578080 2 16952803948270164854 12011746 2 18412551998786942452 12236239 1 17967532385337482184 12403259 226 18410290273061645564 12403259 415 18408036325611468100 12403260 363 18339356465532019164 12403814 3 17967533480585759021 12507557 5 18409444795590095992 12592029 89 18260266322161191986 13140716 1 18339643459304393488 13214271 11 18272089409554996999 13224815 77 18412826880187078143 13380535 76 18412829096944220822 13583140 156 17095787880635785452 14223421 5 18267024959690979935 14787075 74 18338516464228421415 15163728 17 14618853054712509337 15196674 1 18412266163616650748 15209289 33 18410293644104239467 15375358 24 18411704270583893423 15536298 74 18201164264974861334 16945 1 18269281166162307335 17349148 13 18409164428846563180 17492 89 18411702054186661718 18186145 218 18409731746665667230 19591789 44 18268146650609240427 19784866 9 18410292484452416337 200 152 18060413625693293701 21267235 1 18339934791220635198 21421861 104 17970909959860419970 21524375 3 18410856590047802854 23227448 37 18271243919019567999 23402539 116 18412820317603702566 23557571 272 18059300958132693423 23558518 356 18194416506180684272 23559900 14 18342178835077725486 26918003 58 18411418410171572329 2748010 2 18410863191111596775 2871803 45 18410011009676185061 296302 2 17775287161791620695 335352 9 18412265017303475324 34934 24 18341328899519689503 350125 39 18411420631266049028 351380 180 18411136944111629546 3545911 37 18413110545618299796 3680242 22 18336550395724935466 4214541 1 18410575097622074201 4340502 62 17458637670759690107 474 4 18411142432784434720 474229 33 18411981390316300238 5104073 3 18411703209368315002 58051976 378 18342458114555832780 59755656 215 18341337686780184390 6138700 20 18338239250703650966 633830 44 18342741801451101238 69090 78 18343300405077252526 7364860 26 18197219152745885294 9709674 26 18340777013212521486 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.43 9.3 2.36 0.94 2.76 0.44 0.12 -1.95 -0.96 -0.06 -0.21 -0.26 0.1 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 899.527 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 230.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.68 12 0.14 14 0.14 16 -0.28 19 0.06 2 -0.57 20 -0.14 21 0.49 46 0.4 49 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 9 11 13 rings 6 12 16 17 19 20 21 rings 6 3 4 5 6 7 8 rings 6 5 6 10 12 14 16 rings 21 7 7 0 0 0 0 0 1 8