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0.4218 -3.9415 -1.8228 1.9222 -0.3663 -2.7483 -4.1228 0.3478 -2.9103 2.5579 1.7704 2.6828 -3.9641 2.0694 4.1956 3.7611 4.6274 -1.5988 -0.4885 0.4862 -1.7662 -2.3647 0.1379 -2.4927 -2.7565 -4.866 -4.4704 -0.1927 0.3697 -2.0075 -3.5627 -3.4119 1.7487 2.2532 2.3963 2.3953 -4.9207 -3.165 -3.8925 3.0791 1.3716 1.8948 -4.8785 4.6542 4.5663 -0.8128 4.1725 0.757 2.3757 -0.3579 0.4135 -0.8791 -0.8117 0.3502 -0.0197 1.5583 0.4313 1.6991 -1.9713 -1.4891 -2.1493 0.7759 -0.9622 -2.0973 1.4269 0.0539 0.8957 1.3106 -1.2068 -0.1037 -1.0512 -0.6261 0.0677 1.3776 2.5027 2.375 -2.9451 -2.0846 -1.5717 -2.1331 -2.9491 -2.4224 0.8429 0.0459 1.7486 -1.9763 -3.0638 1.2485 2.4607 -0.3204 -0.5279 1.0909 0.7077 0.38 1.9707 1.6832 1.9714 1.6005 3.2283 -2.209 0.1804 -1.1199 1.2742 -0.0519 0.1053 -0.5469 0.1153 0.6378 0.6243 -0.3839 0.1285 -0.3362 0.1664 -0.3622 -1.534 -0.2907 -0.8978 0.5398 2.1699 -1.8498 0.4454 0.2551 0.7307 1.1777 -1.6215 1.1803 1.7042 0.4911 0.8295 0.0941 -1.4261 -0.6353 0.9827 -0.8819 0.7012 -2.1452 -2.0236 -1.597 -1.9878 -0.7075 1.5859 0.3129 2.5544 2.6369 2.5158 -2.2352 -2.5171 -1.9559 0.4246 1.1894 -0.5429 -0.9996 0.3115 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000369200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.2031 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.762 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18338514248331381759 10675989 125 16751257810707314292 10967382 1 18341615892975611062 11132069 177 18412549803478619599 11796584 16 16008748004653191179 12236239 1 18113338635218637252 12251169 10 18413387635797281122 12403259 415 18413100654942048472 12403814 3 18040999561903691909 12422481 6 18339926995944410730 12553582 1 18339380620517918717 12633257 1 18202277026861621360 12839892 36 18341319033895999330 13140716 1 18340768268299956002 13224815 77 18341336655618728878 13583140 156 17458611303195817042 13675066 3 18113620096693241593 14178342 30 18271535272721706987 14223421 5 18269274565024400702 14341114 176 18341614789802012378 14341114 328 17775569762345344160 14787075 74 18340482391140243298 14790565 3 18050855717206111804 15163728 17 14260251756755619195 15196674 1 18413107290027925010 15209294 21 17703799102108133603 15375358 24 18411981338961127095 15536298 74 18131078103764849998 15788980 27 17894347791358805457 16945 1 18272661107971678325 17349148 13 18260268564112884446 1813 80 17458347425132661310 18186145 218 18201728353068099438 19141452 34 18411701002404002911 200 152 18060128860940543415 20715895 44 18117550731052641781 20775438 99 12256167785044409817 21033648 29 18264467568897230448 21267235 1 18411144657535666166 21421861 104 18043245747784126298 21857420 4 13920249019567005355 22182313 1 18264772047485994717 23184049 59 18412265051367853134 23402539 116 18410283731309307199 23557571 272 17749385919342776477 23559900 14 17987536917115520972 26918003 58 18408319982125142273 2748010 2 18193004712139377661 296302 2 15554731070521216454 34934 24 18341890767099342575 350125 39 18412543232832998840 3633792 109 17986951856971087505 392239 28 18060418053503935096 474 4 17989207061976154210 5104073 3 18340207500131970963 59755656 215 18271250413511337926 633830 44 17632303397246118292 7064713 232 18202567280297661386 9709674 26 18199751353646485030 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 455.72 9.53 2.16 1.33 2.48 0.33 0.01 0.25 -3.84 0.02 0.39 -0.32 -0.31 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 977.599 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.68 10 0.14 11 0.28 16 -0.28 17 0.14 2 -0.68 21 0.06 22 -0.14 23 0.49 3 -0.57 49 0.4 52 0.4 53 0.15 8 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 5 4 5 8 12 13 rings 6 10 16 18 21 22 23 rings 6 4 5 6 7 9 11 rings 6 6 7 10 14 16 17 rings 23 7 7 0 0 0 0 0 1 5