57483583 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 16 9 9 9 8 8 8 7 7 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 9 1 1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 18 19 19 19 5 6 7 20 20 20 20 14 11 14 16 14 17 19 11 12 21 22 23 24 13 25 26 15 27 28 18 29 30 17 31 32 33 34 35 36 37 38 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.3751 0.9196 1.5295 2.977 0.9865 3.4576 2.4759 -0.1807 0.8535 -2.1949 -0.7241 -2.5284 -3.996 0.5721 -4.2714 -0.3836 0.2713 -5.7183 1.6477 1.9317 -2.8087 -2.4856 -0.5929 -0.1091 -1.8898 -2.2821 -4.6383 -4.2476 -4.048 -3.6137 -0.9737 0.4063 -6.4034 -5.9633 -5.8933 2.7064 1.4349 1.4073 0.5834 2.6134 2.5869 3.0934 -0.0037 0.3263 0.2773 -1.7302 -2.3788 -0.458 -0.8496 0.2194 0.6347 -1.3126 1.3008 -3.0852 -3.496 1.754 -2.3585 2.2831 -1.3628 0.2029 -1.388 0.0532 1.1037 -0.4618 -0.2467 1.327 0.6007 2.1683 -3.5708 -4.4395 0.9054 2.482 2.2258 -2.3863 -1.446 -3.2228 -0.1433 -0.8308 1.2647 -0.2869 0.4512 0.7849 -1.556 -0.8078 0.9712 -1.7161 -1.9049 -0.3815 -0.2595 0.2151 1.0892 -0.704 0.4227 1.2016 2.183 0.0072 -1.8062 -2.5415 -2.8505 -1.954 -0.2639 0.4417 -0.3746 -1.0721 1.9026 1.2177 -1.4569 0.9157 1.1074 0.4216 2.1736 1.9124 2.7466 2.8082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036D213F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 9.0945 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.462 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18337387145474785785 12633257 1 17895187779956993027 12644460 14 18268442226559377707 12788726 201 17472138852640222031 14123250 116 17981599682836951741 14955137 171 18265330616926955258 15848702 68 18122060902032508005 17357990 137 18129362874178569775 20465049 17 18199488617991622093 20510252 161 17106197197897990438 20723712 36 18198328577042110090 21041028 32 17904474104488171502 21524375 3 18341322400880853575 22182937 141 18122062271588738813 23419403 2 17104307914862526350 23526113 38 12679467469398914197 23557571 272 17254270640956106046 23558518 356 18121501520685135415 2637199 183 18272381875126249293 3060560 45 18271532991866985703 31174 14 18116998784899786823 474 4 18412261727569672133 633830 44 18343025510185573221 81228 2 17393884385061416406 8988823 20 18262520265981163397 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 366.05 7 4.04 1.7 13.42 0.25 0.01 -5.37 3.07 -3.52 0.6 0.12 0.59 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 717.668 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.5 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 172 70 2 164 159 183 186 57 214 179 149 227 192 197 131 16 65 138 145 62 48 76 88 56 150 168 185 69 104 35 156 195 144 63 216 106 187 191 82 28 54 235 196 231 112 111 64 93 167 212 153 230 205 55 209 10 198 14 110 107 215 68 26 206 226 59 169 146 151 39 190 136 41 20 155 122 154 204 66 47 201 181 77 182 162 229 129 127 160 79 165 78 118 44 117 119 100 142 236 52 53 233 85 5 177 102 84 161 166 163 224 188 120 80 19 27 140 132 121 202 232 152 171 193 42 73 203 103 22 158 141 139 128 123 58 6 9 4 125 30 113 95 221 134 174 219 210 109 234 98 175 25 90 15 207 13 32 148 237 72 176 45 147 184 29 74 36 97 116 238 115 7 87 8 220 61 137 83 130 50 91 86 180 40 92 217 3 18 178 199 37 71 218 133 200 94 213 38 222 225 23 17 105 135 33 11 189 170 124 194 208 12 60 157 228 24 67 81 211 173 101 46 96 21 108 43 89 75 223 31 126 51 114 99 49 143 34 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 17 1 1.38 11 0.51 14 0.9 16 0.2 17 0.2 19 0.51 2 -0.34 20 1.13 3 -0.34 31 0.15 32 0.15 4 -0.34 5 -0.28 6 -0.65 7 -0.65 8 -0.76 9 -0.76 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.02.08 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 18 hydrophobe 1 6 acceptor 1 7 acceptor 3 8 9 14 cation 4 10 12 13 15 hydrophobe 5 8 9 14 16 17 rings 20 0 0 0 0 0 0 0 1 1