25163997 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 15 8 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 8 9 9 9 10 10 11 11 12 2 5 6 7 10 9 18 11 12 19 20 12 10 11 13 14 15 16 17 21 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 9 3 10 11 13 1 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 -3.112 -1.6575 0.7808 3.1541 -3.0607 -3.0181 -4.277 4.5659 0.7553 -0.5044 2.0137 4.3599 0.7444 -0.5312 -0.5233 2.0472 2.0336 0.7827 -3.8679 -3.8212 5.1534 0.1307 -0.5137 -1.7156 -0.5203 1.552 0.5488 -0.7478 1.1888 -0.526 0.2621 0.2733 0.0678 -0.8524 1.1938 0.5006 0.5287 1.1937 -1.4532 2.1089 0.8878 -0.6427 -0.0247 -0.308 0.4528 -0.3383 -0.7946 1.5346 -0.3763 0.3293 -0.3395 0.0012 -0.0275 -0.1089 -1.3847 -0.5726 1.0698 1.0388 -0.6226 1.3893 -0.817 1.9842 -0.3868 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017FF8DD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -14.3146 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.559 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17489871548703244070 124424 183 15429752895369888021 14123238 8 18059857293904628348 14325111 11 18408322168485080862 14577589 140 11097855198753347473 18186145 218 18272378546716355836 190213 19 17917992758807068324 20279233 1 15140680259146909235 20645477 70 17560530517012424238 20828058 44 14056719058555611504 23402539 116 15068613920919823319 3248919 1 16660939785389398087 366044 4 18408884062166989954 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 209.72 9.01 1.18 0.83 3.58 0.03 -0.2 -1.91 -0.02 -0.09 0 -0.61 -0.13 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 381.942 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 133.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 116 113 27 112 167 181 51 71 49 128 60 69 174 42 133 92 103 13 80 171 18 137 90 145 161 180 179 135 15 34 98 143 85 26 127 166 142 82 152 109 2 114 146 120 52 150 63 9 182 160 48 87 177 57 30 22 165 31 70 11 117 107 119 55 5 183 43 130 124 47 108 94 64 184 21 156 61 125 106 74 40 100 140 56 123 14 8 148 170 101 129 44 45 172 83 67 136 185 46 76 126 58 118 141 175 186 139 25 24 39 134 164 131 88 65 111 23 36 84 68 50 33 99 19 110 96 104 102 35 12 81 153 115 78 176 157 29 54 89 7 86 95 75 77 147 138 178 162 132 38 10 155 158 154 149 97 66 4 28 122 32 91 163 3 187 173 79 144 59 6 53 151 72 159 73 93 41 62 17 169 105 37 121 168 20 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.51 10 0.28 11 0.28 12 0.66 18 0.4 19 0.5 2 -0.55 20 0.5 21 0.06 3 -0.68 4 -0.43 5 -0.77 6 -0.77 7 -0.7 8 -0.57 9 0.28 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 7 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 1 5 6 7 anion 12 1 1 0 0 0 0 0 1 1