55331658 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 20 21 22 22 23 24 25 25 26 27 27 28 28 29 30 31 31 31 32 32 4 5 9 16 15 31 17 26 14 22 32 24 32 12 36 14 17 39 17 21 13 14 33 15 34 35 37 38 18 19 27 40 28 41 21 23 25 26 23 24 42 29 29 43 44 30 46 30 47 45 48 49 50 51 52 53 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 12 9 13 14 33 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 4.4001 5.9644 -0.6863 5.0962 4.9298 1.4506 -7.0959 -7.0882 4.1256 1.2437 -1.0914 3.4356 3.9554 1.9336 5.4559 2.754 -0.1556 2.0385 2.1694 -3.5403 -2.3237 -5.8632 -4.7181 -5.8588 -3.5359 -2.3062 0.7382 0.8692 -4.7093 0.1536 6.126 -7.867 3.6834 3.7125 3.3945 4.0588 6.0549 5.6777 1.7729 2.4706 2.7084 -4.7621 -2.6234 -3.1215 -4.7105 0.1795 0.4134 -0.8598 6.8486 5.1621 6.4871 -8.3048 -8.678 1.746 -4.1159 -1.2105 1.7061 2.533 -0.3872 -1.3263 0.1902 0.1594 -0.9084 -0.603 -0.8129 -2.2315 -0.6736 -2.406 2.3178 -0.8691 2.9446 2.1389 -0.4258 -0.6715 -0.799 -1.0672 0.0669 0.4591 -0.9876 3.3924 2.5866 0.7128 3.2134 -3.9763 -0.6955 -0.5693 -2.4953 -2.9328 -0.0149 -1.7138 -2.2015 -1.1432 3.0865 1.6546 -1.7689 0.9662 -1.0886 1.3955 3.8774 2.4464 3.5594 -3.199 -3.7562 -4.928 -1.4755 -0.1209 0.2731 0.3117 -2.8486 -0.9988 1.3702 1.2327 -0.1719 1.701 0.8167 -1.0454 -0.3688 -0.0595 0.2083 0.1408 -0.0391 -0.0245 -1.2527 0.9956 -1.2782 -0.2698 -0.9889 0.0613 -0.6606 1.1308 0.8229 -2.3312 0.7621 -1.5118 1.5372 -0.4915 2.106 0.8711 -1.1004 1.2458 -0.4242 1.8273 0.5606 -1.0918 -1.8814 1.982 -2.0876 -1.4869 1.1291 -3.0342 2.3793 1.5572 -2.4875 -0.6728 2.3679 2.5706 2.5053 1.5045 0.4091 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034C4B4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.6233 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.071 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10674148 151 17988093313476973364 11135609 127 10087648052990885691 12107698 1 18412268298758846113 12422481 6 18271527490193773105 12633257 1 17605266492239668137 13533116 47 18409168822292398843 13673619 4 17822011947997111886 13782708 43 17530959151103218083 14114211 80 17758119585543130884 14251764 30 18041278760131608210 14294032 229 16199592532359092007 14341114 176 18408605872686935631 21033648 29 17604132827569901525 21927370 108 18044369432395217722 22033318 11 18128274319365710153 23559900 14 15285933515331224263 27425 322 13326554255822015726 3680242 22 18201731673484293601 4144715 1 18337685152629970883 513202 73 18188770531046259677 513532 50 17560256811236082028 58083652 198 18339906160952595271 6823239 73 15140964010630561621 70251023 43 18263645074665866866 86090 222 17313675849566447995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 625.8 17.62 4.36 1.93 20.69 0.58 0.76 -14.05 -9.69 -10.56 -1.04 0.62 -0.51 -2.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1308.868 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 170 185 113 181 138 82 151 48 112 47 21 136 94 166 171 60 145 108 148 35 73 98 96 124 2 74 152 86 147 84 102 12 160 100 18 157 154 72 39 111 19 40 5 153 29 158 81 37 117 20 129 11 186 175 182 116 49 130 23 92 61 173 50 150 58 159 163 15 38 4 75 176 34 70 65 142 146 183 143 88 69 132 167 25 36 99 161 43 155 67 103 22 55 44 174 140 149 122 139 141 101 179 32 41 17 87 109 91 16 13 30 126 119 180 120 137 178 115 135 76 114 85 104 184 28 66 172 133 9 127 134 26 51 33 118 110 105 79 78 89 53 59 93 164 106 52 10 80 123 77 46 63 177 3 95 62 45 83 14 131 71 121 125 56 90 27 128 57 165 7 8 169 24 97 31 144 107 64 168 156 6 162 68 54 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 1.45 10 -0.49 11 -0.57 12 0.42 14 0.57 15 0.23 16 -0.01 17 0.44 18 -0.15 19 -0.15 2 -0.46 20 0.05 21 0.17 22 0.08 23 -0.15 24 0.08 25 -0.15 26 -0.11 27 -0.15 28 -0.15 29 -0.15 3 -0.08 30 -0.15 31 0.23 32 0.56 36 0.42 39 0.37 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.57 7 -0.36 8 -0.36 9 -0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 5 3 11 17 21 26 rings 5 7 8 22 24 32 rings 6 16 18 19 27 28 30 rings 6 20 22 23 24 25 29 rings 32 1 0 1 0 0 0 0 1 5