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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F113D00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.3731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.969 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18195804064728893790 10622 236 17915149465374064351 10673678 19 17241628271913779324 11421498 54 17560806502319239003 11796584 16 16370443367148943889 11963148 33 18335974346254350782 12107183 9 17912654505907183521 12236239 1 17846217800073057117 12422481 6 17630052555178231783 12553582 1 18411692175755599428 12596602 18 17774723164551838665 13140716 1 18194399129149082568 13402501 40 17967819366309487347 13533116 47 18272645775444905107 13540713 4 18193256534678389500 13544653 18 18261958453344834189 13692114 37 18198047274328710930 13782708 43 17530968008090199563 13862211 1 18409162204058785086 13911987 19 18041574614695125996 14739800 52 16558170726837486568 14790565 3 17903929099167258028 14849402 71 17774435114170940672 15361156 5 18040438772414195213 17492 89 18123464986902761686 17844677 252 18411138026475504517 1813 80 18271537398487906453 20028762 73 18272649073616435110 20511986 3 17917702527067761689 20645477 70 18261664935321848045 21033648 29 17967800665805739085 21133410 230 14671788767138488227 21197605 99 18194401323550881635 21267235 1 18413671309781507868 21623969 137 18260271862431685075 21641784 216 17969236563926087836 23522609 53 18056791821449397896 23557571 272 17168135707379015061 23559900 14 16515687779763370253 23569943 247 17913783721413552518 314194 84 18409735040673688851 335352 9 18409730695253176630 345986 75 17916861318545590200 34797466 226 16805327703682659805 3633792 109 18341039771480840015 3737641 26 18269000778018278198 4073 2 18187364389662235203 46194498 28 17603861256471303765 508706 21 17241051015334909755 5104073 3 18194678168984650152 59755656 215 18334576837247409734 70251023 43 18268426832827363714 7970288 3 18267861684115113327 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 564.56 14.11 3.41 1.5 11.64 0.67 0.85 4.38 -0.54 -4.77 0.25 2.52 0.08 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1225.489 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 7 14 17 15 1 12 9 6 18 5 16 8 13 10 3 11 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.16 10 0.09 11 0.08 12 0.08 13 0.08 14 0.05 15 0.47 16 0.08 17 0.08 18 0.09 19 0.03 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.36 5 -0.36 6 -0.53 7 -0.57 8 -0.36 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 10 11 14 15 18 rings 6 10 11 12 13 16 17 rings 6 19 20 21 22 23 24 rings 30 0 0 0 0 0 0 0 1 2