16337544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 11 11 11 12 12 12 14 14 15 15 17 18 18 19 20 20 21 21 22 17 9 16 10 13 6 10 27 13 28 16 20 16 21 10 11 23 24 25 26 13 14 15 17 29 18 30 19 19 31 32 22 33 22 34 35 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 9 2 10 11 23 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 5.6686 -4.2888 -1.6736 0.9632 -0.8905 0.416 -3.1859 -2.9207 -3.2564 -1.8732 -3.8905 2.6674 1.2751 3.409 3.1732 -3.3626 4.7161 4.4803 5.2517 -2.4818 -2.2247 -1.9719 -3.2096 -3.9814 -4.8846 -3.2698 -1.0694 0.6579 2.9914 2.6172 4.9005 6.2693 -2.3326 -1.8629 -1.4096 -2.1742 0.5756 2.1023 -0.4419 1.337 1.312 -1.379 -1.5155 1.7412 1.7481 3.1259 0.4017 0.382 -0.7605 1.5827 -0.9422 -0.741 1.6021 0.4403 -2.525 -2.6572 -3.2145 1.3976 3.5187 3.12 3.8346 1.0667 1.9576 -1.6831 2.5143 2.5235 0.4708 -2.885 -3.1273 -4.1313 0.1144 0.5086 1.3535 -1.6774 -0.6906 -0.2678 -0.9398 1.4515 -0.439 0.1928 -0.4143 -0.3021 -0.8212 -0.3399 0.1998 0.319 0.1464 0.6861 0.6595 -1.0461 1.2718 0.0349 -1.478 0.605 -0.8742 -0.9744 -1.6524 0.4762 -0.7343 0.2084 1.0789 1.0405 -2.0585 2.18 -0.0797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F94A8800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.2858 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.209 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17489866033512023345 11045977 3 18342454807953422956 11370993 144 18410571773618048262 11370993 70 18339078168825839325 11405975 8 18411980235291916104 11552529 35 17988081222083055898 12422481 6 18120125873331354555 12633257 1 17560537190716193467 13167823 11 18333448738190516048 13583140 156 18130499825510999160 13994607 96 13326579617735844999 14081887 123 18343015640049955448 14341114 176 18341898480934459256 15475509 84 12721096589943883112 20554085 129 17981580716668042177 21065198 57 18410853253064046096 21673915 165 18336543902235796674 23559900 14 18411978036458584096 23728640 28 18409171017574601107 4015057 19 18129644392337490449 4073 2 18335137601410305840 5104073 3 18341323440874784784 5364581 5 18197201767182839760 559249 180 18189895322999070530 5924683 9 18200587111654412463 9709674 26 18411983580865555390 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.81 11.7 3.58 1.15 13.06 1.21 -0.03 0.44 -1.76 -3.63 -0.23 -0.53 0.28 0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 876.643 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 94 65 101 9 39 66 95 35 37 103 11 14 85 91 79 100 36 68 84 26 104 83 76 93 51 24 41 34 87 16 97 88 69 29 105 42 92 7 58 50 96 15 71 22 32 89 45 38 23 61 86 72 30 49 13 99 21 90 57 73 31 44 77 98 64 52 3 70 25 102 53 20 46 62 33 78 59 63 74 27 75 43 60 28 2 82 1 48 80 54 40 4 12 6 56 55 81 17 10 47 18 67 19 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.57 12 0.09 13 0.54 14 -0.15 15 -0.15 16 0.72 17 0.18 18 -0.15 19 -0.15 2 -0.33 20 0.16 21 0.16 22 -0.15 27 0.37 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.57 5 -0.43 6 -0.43 7 -0.62 8 -0.62 9 0.29 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 9 1 11 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 3 7 8 16 cation 6 12 14 15 17 18 19 rings 6 7 8 16 20 21 22 rings 22 1 0 1 0 0 0 0 1 4