59748558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 5 21 6 22 8 23 5 6 7 10 8 11 9 12 13 14 15 16 17 18 19 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 6 7 10 3 1 5 1 4 8 11 3 1 6 2 4 9 12 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 -1.9227 1.7412 -2.1252 0.2796 -0.9937 1.3285 0.8574 -1.7269 2.5618 -0.0189 -0.7274 0.8754 1.1793 1.7159 0.1189 -1.1079 -2.6374 3.1787 2.2862 3.201 -2.6746 2.3743 -2.5914 -1.3584 0.403 1.3294 -0.4242 -0.368 0.6355 -1.8511 0.9742 0.6597 -0.232 -0.6328 1.6314 -2.1303 -1.9477 -2.5879 1.7743 0.8984 -0.2345 0.7534 1.5095 -1.3619 1.1014 2.1804 0.0425 1.3653 -0.8078 -0.3913 0.4971 0.0208 -0.3601 0.5103 -0.8769 -1.4307 1.5276 -0.0183 0.6486 -1.0314 -0.6928 0.9249 1.1146 -0.7427 -1.9314 -0.6123 0.6592 1.6039 -0.7454 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038FB0CE00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 17.209 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.528 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12897270 3 18340771545523572119 16714656 1 18123765402220491190 20653085 51 17971506058957195284 21040471 1 18411980221879285489 21922407 69 16950561142107194032 23235685 24 18412270501676466785 23552423 10 18334864878749158790 24536 1 18335980887345870479 5084963 1 18058180581648355486 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 167.61 3.18 1.59 0.99 0.17 0.63 -0.15 -1.01 0.43 -0.26 0.21 0.26 -0.23 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 305.241 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 107.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 3 89 28 97 150 29 144 93 72 76 103 136 145 151 44 110 25 59 134 106 135 114 7 49 112 126 22 147 21 130 115 18 51 73 40 85 141 46 13 113 83 133 105 104 143 149 109 153 101 67 33 77 36 16 142 24 100 95 4 6 116 81 88 34 148 91 86 31 92 75 118 19 140 82 71 102 26 138 27 5 121 15 48 9 87 47 108 64 137 154 78 111 32 37 17 66 58 74 1 53 69 139 125 55 152 50 42 129 122 20 41 2 79 70 132 117 131 8 62 119 23 68 38 56 43 63 96 35 98 120 30 12 84 65 60 10 124 45 57 14 99 127 80 146 107 11 54 61 90 94 52 123 39 128 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 2 -0.68 21 0.4 22 0.4 23 0.4 3 -0.68 5 0.28 6 0.28 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 7 hydrophobe 9 3 0 3 0 0 0 0 1 1