60158813 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 46 47 48 49 50 51 52 53 54 17 16 8 8 8 8 7 7 7 7 7 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 1 1 1 1 1 1 1 1 2 2 2 2 5 5 6 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 19 20 20 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 3 4 7 15 18 24 18 12 17 13 14 16 11 21 22 11 19 13 18 31 32 33 15 34 35 36 37 19 38 39 20 40 41 21 23 42 43 25 44 45 46 47 48 49 50 26 27 28 51 29 52 30 53 30 54 1 2 2 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 7 13 18 31 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 4.1906 -3.9495 -4.7709 -4.5496 -1.6945 -3.2829 -2.5634 -1.4994 2.6677 1.0316 2.3075 -1.8089 -1.9216 -2.6499 -3.1982 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-0.2489 -1.72 0.8238 -0.9271 0.5929 -0.0721 4.9369 4.4038 4.3641 1.9714 -2.2755 1.8214 -2.4276 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F35D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.9591 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17756462303602821857 107951 10 17313662638457372037 10816530 90 17611714866566302877 10928967 22 18198922348197825518 12156800 1 15888746129235524190 12553582 1 18340497720332086398 12596599 1 18201167662536708834 12596602 18 16916784162551705104 13122387 1 18411135827583942382 14251757 17 18263905756951406469 14279260 333 17174916224491457794 17349148 13 17632579374474578319 17809404 112 18339908390568253066 17974551 9 15049516361221784804 19315092 285 16843002435449320582 19930381 70 18338223865355181143 20764821 26 17980492157027113518 20775438 99 17837452557305643143 3027735 51 17980474564302849229 354706 35 18119233211370566918 404807 14 17985272867823349687 4403749 210 17403141169699538792 463206 1 18265610056088563204 57527585 103 17175778270600668666 6433294 58 18410564115955019220 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 574.72 9.77 4.9 2.58 5.97 0.45 -2.79 4.75 2.82 3.2 0.54 -3.31 0.48 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1176.055 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 179 83 193 203 159 120 158 148 92 146 20 78 18 125 164 157 62 104 90 195 169 173 133 139 229 28 108 176 220 87 145 154 115 213 165 63 102 97 49 71 100 197 110 84 75 19 91 230 129 126 26 180 201 226 170 155 9 134 186 116 200 168 34 147 167 25 136 217 122 95 232 107 150 181 85 185 36 67 212 13 93 184 46 221 188 227 149 7 202 41 88 151 216 137 17 163 143 172 30 218 50 101 39 27 65 6 215 174 69 207 94 128 109 33 32 178 141 152 166 231 43 73 4 55 142 86 118 10 127 153 223 162 48 205 196 68 183 21 14 96 224 106 3 44 70 64 222 2 228 114 206 79 171 42 187 59 16 113 130 51 24 208 210 35 23 160 121 119 31 199 138 47 8 11 135 77 111 190 211 72 189 99 15 194 112 5 80 198 225 140 144 89 156 214 191 131 12 98 182 81 45 52 82 53 123 54 124 38 76 29 103 209 117 175 105 37 192 22 61 132 66 40 177 58 57 204 74 219 60 56 161 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.18 10 -0.23 11 -0.42 12 0.42 13 0.27 14 0.27 15 0.11 16 0.45 17 0.49 18 0.66 19 0.05 2 1.33 20 -0.29 21 -0.3 22 0.4 23 -0.3 24 0.28 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.18 4 -0.65 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.43 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.85 8 -0.81 9 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 cation 5 9 10 11 19 21 rings 6 25 26 27 28 29 30 rings 7 2 7 8 12 13 14 15 rings 30 1 0 1 0 0 0 0 1 1