57314106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 10 11 11 11 8 10 9 22 9 10 7 17 18 7 8 12 13 9 14 15 16 11 19 20 21 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 6 9 14 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 22 1.4831 -1.1511 -2.9254 3.0599 -3.1138 -0.9408 -1.7941 0.4447 -2.0329 2.9404 4.0301 -0.8244 -1.4736 -1.3444 0.3465 0.9574 -3.6582 -3.0059 3.6913 4.8981 4.3363 -1.3175 0.6346 -1.7217 -1.2167 -0.3497 1.2108 1.3402 0.5783 0.7481 -0.8542 -0.0712 -0.2987 2.3826 1.3807 0.5851 -0.2471 1.3832 0.7569 2.1826 -0.9922 -0.739 0.6506 -2.6461 -0.6658 -0.5965 0.7208 1.2147 -0.5726 0.5458 -0.4785 0.8213 -0.0356 0.0277 -0.9812 0.2189 1.5062 -1.4763 1.2672 1.5523 -1.3055 -0.8613 -1.7559 -0.4813 -1.4295 -0.3138 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036A8B3A00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.2866 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10751810 167 18187091645715539046 12716758 59 18342451530392131929 12932764 1 18040435482089411552 13296908 3 18272087218947660992 15310529 11 17968662734266032045 15775835 57 17748830683171327700 18186145 218 13984663625234458008 20201158 50 17703509917665152430 20279233 1 17846489331899491704 20281407 28 17917712413559795700 20645476 183 18041001730192574927 20711983 138 17704360948191675474 20711985 344 17702105755444010824 21061003 4 17418098732155665384 23552423 10 18116430534287023525 3248919 1 18060700576595375848 528716 315 18186807988842694248 75552 356 18343303656420067724 9939556 21 18040435503173877741 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 207.64 6.23 1.42 1.04 3.8 0.23 -0.1 1.06 0.72 -1.15 0.02 0.45 -0.03 0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 378.3 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 132.4 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 3 207 63 173 33 134 213 21 203 109 75 67 50 184 41 154 140 195 92 193 15 26 158 4 35 176 64 142 145 9 46 166 174 169 39 125 31 54 198 159 51 162 192 143 179 200 136 152 18 161 88 117 116 185 182 73 180 56 100 84 170 115 165 157 95 106 30 209 17 93 25 194 171 28 72 55 99 23 204 97 150 7 118 29 181 186 137 87 36 183 197 187 98 80 132 155 168 20 131 156 178 48 82 201 5 53 210 164 121 96 44 138 144 61 13 49 14 45 68 58 108 175 2 34 81 27 76 12 160 202 19 211 113 6 104 190 70 79 40 47 129 71 212 91 167 1 208 122 189 148 107 10 127 163 206 43 94 111 32 90 139 16 130 120 141 83 66 8 191 135 126 128 146 101 172 74 149 52 60 123 102 59 177 24 11 196 57 62 103 37 114 22 199 85 38 86 42 78 112 124 77 153 188 65 133 119 89 105 69 147 205 110 151 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.37 10 0.65 11 0.06 17 0.36 18 0.36 2 -0.65 22 0.5 3 -0.57 4 -0.57 5 -0.99 7 0.33 8 0.23 9 0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 2 3 9 anion 11 1 1 0 0 0 0 0 1 1