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openeye.com 2012.11.26 95.463 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.175 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13479136799991290082 10076449 9 14836405822318342737 10165383 225 18411698777526612491 10190206 1 17417817189361584737 10369192 42 18336261263633861047 106641 1 8142083152890198402 10904742 90 18260829297795142275 11135609 127 18059007415321572664 11135926 11 16660354909301442291 11315181 36 17489593393372672370 11456790 92 14634873041528211669 11638347 137 11169907282585929784 12013929 2 18343305856524628070 12664476 115 18341888607089989192 13740195 50 18114749330428408979 14150023 24 18260267434648165307 14251764 46 18410856559645064334 14344974 52 18060132189413583945 14359421 15 15865179185471638122 15131766 46 13914614959020870398 15183329 4 18412830188319516874 15247644 1 11095892554131340884 15461852 350 17988640835564352287 155225 1 18408885119082457125 1577012 14 18114453522328699491 15840311 113 18041001765180178420 15849732 13 18040437698323996887 16728433 281 16628570077796803169 1818759 1 10663819689370156405 19315958 150 18412269419656178766 20105231 36 11458413615272435376 20505436 4 18186513311279915715 21150785 3 14549020974475979052 21362267 2 17417512701729303424 21362267 313 18264483993141645442 21781055 127 17988079980864206763 21792934 111 17774996896304070648 21792961 116 17417819421768625322 22224240 67 15574434332181955755 23559900 14 18199743803684484680 23576562 1 16629670898408180832 249057 3 18411983589508224564 3178227 256 14706929553513552332 335352 9 18342735230768355437 3633792 109 18272094855457957714 395649 100 18338513145269046871 4073 2 18042690675808261642 4093350 32 17676200239660540330 44280117 145 18194965364531387687 4874694 18 18202563982734053534 5381727 24 18260267469250210747 5758199 1 17312821576138226819 58083652 198 15482671329575187210 59682541 35 12107790722221105588 636775 8 11455884781024425685 67123 10 18412825794119489095 9663363 56 16415758627482660218 9953998 17 15430040976554991441 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 567.9 33.05 1.96 0.89 9.43 0.76 -0.16 -18.4 2.05 -2.15 0.03 0.54 0.09 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1232.272 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 12 27 19 14 18 8 4 16 21 13 29 10 22 20 7 6 9 15 26 2 23 3 28 5 24 11 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 -0.09 11 -0.02 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.48 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.04 29 0.04 3 0.33 30 0.15 37 0.15 38 0.15 39 0.06 4 -0.65 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.51 6 -0.34 7 -0.34 8 -0.33 9 -0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 cation 1 4 acceptor 3 5 6 28 cation 3 5 7 29 cation 5 3 8 9 10 12 rings 5 5 6 7 28 29 rings 6 11 15 16 18 19 20 rings 6 22 23 24 25 26 27 rings 29 0 0 0 1 1 0 0 1 1