4683236 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 17 17 16 8 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 21 22 22 22 23 23 23 25 26 27 27 28 29 26 28 12 22 24 9 10 12 11 12 24 25 43 25 29 11 13 14 15 16 18 30 19 31 20 32 21 33 19 20 23 21 34 35 36 37 24 38 39 40 41 42 26 27 28 44 29 45 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 39 40 41 42 43 44 45 1.1021 5.8142 -1.1948 2.1827 -1.9806 -2.5136 1.4784 3.5306 -2.6341 -1.4625 -2.9567 -1.9336 -2.9609 -0.1574 -2.2618 -3.6462 -0.4336 -3.6469 0.3598 -1.7444 -3.9845 0.1106 0.1197 1.3838 2.5161 2.4215 3.4533 4.5238 4.515 -2.7006 0.4623 -3.2844 -3.9127 -3.922 1.3817 -2.3719 -4.5177 0.2963 -0.1955 0.8662 0.5902 -0.6674 0.7208 3.4254 5.3212 2.733 0.5063 -0.3504 -0.314 -0.2359 1.5508 1.101 0.15 0.6077 -1.4892 1.7156 0.3715 0.5002 -1.5849 -2.6156 2.7892 -3.9752 1.5779 -2.8348 -3.8656 2.7029 0.8446 -5.3116 0.4727 0.9738 1.6888 1.5468 0.7071 0.0373 -0.3709 -0.7046 -2.5431 3.6678 1.5384 -2.9062 -4.7471 3.5249 0.7778 1.8717 -5.227 -5.7733 -5.9784 1.7249 2.089 -0.6327 -1.1148 -2.4888 2.9048 3.125 0.2891 1.4989 1.3868 0.7554 -0.5722 -0.052 0.2067 1.5129 -1.9244 -0.5123 0.0761 -0.3818 -0.7282 -2.4939 -0.8525 -0.2639 -1.738 3.3524 -1.0912 2.6229 0.4325 -0.7435 -1.6646 -1.3772 -0.1643 -2.5152 -0.6343 0.4369 0.1969 -3.545 -1.2155 -0.161 -2.2087 4.4291 3.1317 -1.8883 -0.2175 -1.4596 1.1171 -2.6071 0.119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004775E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.9337 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.709 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18198367133374554217 105312 117 18408890615986072636 10764073 3 16842238352483760011 11578080 2 18050871944003487185 11582403 64 17313932014606051831 12293681 25 16986854973063134838 12788726 201 17898552422924667203 133893 2 17908988699542744611 14114206 34 17632030662675684704 14251751 93 18187370973203411148 14279260 333 17168146686206628778 15163728 17 18189896401268302013 15664445 248 16823036721411870479 17899979 19 17832420904941019202 17921350 177 17315615328042286444 21330990 113 18200040676314585211 21860390 5 16666237099151985481 22907989 373 18264200495077095871 23419403 2 11729313548295092755 25265897 201 18125980883823052688 26353 1 17399506218411101135 469060 322 17185046501014982084 5081480 168 16897902992397328709 550186 7 17243050975160902612 57527358 35 15938344042603822207 70251023 43 17828493800743653706 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.6 8.1 4.84 3.12 9.59 7.73 -2.61 -6.32 5.87 -3.55 3.14 0.41 -1.08 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.515 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 62 112 60 156 52 179 168 151 211 230 49 140 153 227 56 134 161 150 186 201 29 152 121 9 181 76 107 45 171 124 26 78 80 64 48 177 59 225 40 104 210 2 85 184 25 154 82 202 87 94 6 187 96 204 199 217 12 18 3 110 126 197 43 115 196 111 172 114 207 143 165 226 5 39 71 42 116 147 79 218 67 98 191 37 89 190 108 159 77 198 13 231 83 86 81 35 155 68 215 119 149 222 132 192 178 4 11 41 113 24 66 38 7 216 65 58 105 170 63 200 34 214 91 182 188 220 109 146 102 15 127 173 175 46 221 19 169 139 27 57 162 157 30 129 51 120 54 69 8 14 36 72 75 164 232 166 167 213 185 205 74 47 183 97 53 194 137 125 21 84 209 195 193 118 203 224 16 180 189 138 142 176 99 212 163 73 158 100 31 23 135 144 206 92 174 233 95 106 103 10 55 128 101 28 219 136 33 160 133 122 131 88 44 148 145 17 223 229 90 123 208 141 22 70 228 61 20 117 93 32 50 130 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 -0.02 11 0.23 12 0.24 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 0.29 23 0.14 24 0.57 25 0.43 26 0.18 27 -0.15 28 0.18 29 0.16 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 43 0.37 44 0.15 45 0.15 5 0.33 6 -0.57 7 -0.55 8 -0.62 9 -0.15 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 8 1 4 acceptor 1 7 donor 1 8 acceptor 3 5 6 12 cation 5 5 6 9 11 12 rings 6 10 14 15 17 19 20 rings 6 8 25 26 27 28 29 rings 6 9 11 13 16 18 21 rings 29 0 0 0 0 0 0 0 1 3