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3.7662 3.6194 2.9792 2.1358 1.5309 1.9547 -0.5006 -0.9832 -1.4334 -2.8425 -3.203 0.0356 -3.8324 -4.5431 0.854 0.1779 -5.1722 -5.5271 1.8145 1.1386 1.9569 3.4167 4.166 3.0358 1.6217 1.0718 2.4029 2.3944 5.1833 3.719 3.0816 0.4762 -1.151 -4.8124 0.7494 -0.4541 -5.9431 2.4446 1.245 -4.3441 -7.3778 3.369 -2.0232 -0.3374 -0.6424 -3.3053 -0.2387 -4.5764 1.6404 -3.0303 0.3239 5.3923 -1.0291 -2.511 -0.1587 -2.8754 -0.6321 -4.3116 -0.0897 1.3098 -1.0507 -0.7243 0.6166 2.3847 -1.7116 0.9687 2.6151 3.1652 -1.3568 -0.0185 3.6254 4.1756 4.4057 -0.8567 -2.7295 0.8878 -2.7824 -0.1051 -4.4485 -5.0296 0.3002 -3.1164 0.3766 -5.4926 -2.0832 2.0129 2.0238 2.9927 -2.1241 3.796 4.7798 -3.5556 -0.4825 5.4106 0.9213 -0.619 -0.4677 -1.1915 1.7735 0.5769 -0.0276 -0.3808 0.2791 0.005 -0.5085 -0.1579 0.4726 -0.0207 0.5862 0.4624 -0.3873 -0.1622 -0.4004 -0.2141 -0.0454 -0.1188 -0.2168 0.1197 -1.2247 1.0286 -0.0503 0.1173 -1.1833 1.0701 -0.0358 -1.5339 0.767 0.1542 -0.9867 1.4342 1.4522 -0.2363 -0.702 -2.0179 2.3513 0.8894 -0.5763 0.2515 -2.1307 1.8958 -0.0518 -2.0521 1.9669 -0.3541 0.2519 -0.8437 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A34D6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.9716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 86.366 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18339080513682959990 11045515 52 18189620436312755749 11513181 2 17839466931358684950 12107183 9 18198636441279147537 12160290 23 17405678421085506312 12166972 35 18201719523237857233 12553582 1 18337378336771590479 12788726 201 17828484665380149939 13004483 165 18048591521868117571 13140716 1 18338799047971092361 13533116 47 18268988864591226447 13692114 37 17550089807385943714 138480 1 18410855447312214952 140371 6 18342746169907808833 14790565 3 17978229692430025057 14955137 171 18412268328280161431 15081414 286 18411983533304325935 15230672 131 17759806232523651524 15439362 3 18193559089043462804 15664445 248 18341906177367985662 15775530 1 17897693601290734733 15927050 60 17907581681225833916 1813 80 18187081711245394549 20600515 1 17984427330338438469 20642791 178 18190462842634508764 21033648 29 17488443218753427515 21120745 212 17980498775513681268 21796203 349 18118432672231902482 23366157 5 18187924057664835693 23559900 14 18411131451096436259 314173 41 18411420583519976119 3411729 13 18192990641289225112 350125 39 18408888430402295021 463206 1 18336271167222692779 469060 322 18267026064141556728 6443956 14 18410856564072140768 7399639 24 18055616349330217954 79837 15 17472696309214531537 9981440 41 17903919212341699985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.27 9.99 6.69 0.99 13.38 3.39 -0.08 -4.68 0.2 -8.31 -0.37 -0.75 0.3 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1268.516 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 102 52 107 10 70 76 105 29 36 93 34 92 78 99 53 42 47 86 54 95 21 65 46 59 48 39 63 71 75 73 14 94 90 31 91 61 58 4 82 85 23 97 89 9 104 77 20 37 74 19 68 32 80 45 6 50 57 18 17 81 44 79 15 8 33 38 2 67 28 26 66 84 101 100 12 87 7 83 88 41 22 3 98 25 55 5 69 96 30 49 103 27 108 11 16 106 13 56 64 24 72 35 40 43 60 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.09 18 0.85 19 -0.18 2 -0.36 20 0.03 21 0.92 22 0.09 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.45 51 0.45 52 0.45 6 -0.68 7 -0.87 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 20 21 23 24 27 28 rings 6 22 25 26 29 30 31 rings 6 7 17 18 19 20 21 rings 31 5 2 3 0 0 0 0 1 53