68652395 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 55 16 8 8 7 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 10 12 17 23 16 27 7 8 32 10 13 9 39 40 9 10 31 11 33 34 35 36 14 15 13 19 20 16 37 18 38 17 18 41 21 42 22 43 22 44 45 24 46 47 25 26 28 48 29 49 50 51 52 30 53 30 54 55 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 7 4 9 10 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 55 2.563 -2.1692 -0.6809 4.0843 2.5905 6.1006 4.3615 3.3638 5.6466 3.1938 1.8912 1.3637 1.5385 1.274 1.1443 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-2.6662 0.4862 -1.9104 1.821 0.3788 2.2892 -1.1984 -3.616 -3.4453 -4.3337 1.9803 -1.4965 0.0892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04178D6B00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.4286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.897 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18339088082549706150 1100329 8 18340766047944535642 11112662 9 18060139859729432911 11421498 54 17131557132817943715 11513181 2 17917714655554688383 11578080 2 17679575637183612773 12156800 1 17832734600138931606 12422481 6 18335982055571836875 13402501 40 18408605859701930771 14787075 74 18202280329163996521 14840074 17 18260830427376289717 15297060 5 17632861940795891043 17492 54 17969811672709649862 20028762 73 18202281394601235918 20511986 3 17988634195650361733 20691752 17 17750778021185344714 20764821 26 17678764425557509483 21197605 99 18196659707929064675 21304303 282 16383418982904845452 21304304 249 18409730655833917346 21421861 104 18199204901327222577 21583282 1 17605291751369540004 338550 245 18045222897746048659 3680242 22 18410573959498166731 392239 28 18271810077234269187 4340502 62 18271524307359223873 463206 1 18341332309903051211 513532 50 17489040300353098678 563151 248 16917058946053362358 9896288 288 17414721969307863544 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 594.55 12.17 3.58 1.95 14.99 1.84 -1.53 0.24 4.47 -2.09 -0.36 0.08 -0.65 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1273.915 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 43 47 215 90 94 164 106 61 131 125 207 38 149 84 198 224 120 150 37 12 142 24 143 188 102 182 118 181 170 49 42 51 126 62 141 41 30 191 176 196 87 223 15 180 55 130 103 147 185 77 213 2 169 217 165 193 189 119 107 14 89 93 222 108 221 201 167 66 109 18 140 219 23 194 128 200 178 205 204 136 13 187 112 110 65 166 156 83 168 132 214 64 153 157 161 39 203 60 216 33 137 195 211 220 95 75 21 162 127 53 6 144 197 20 59 105 175 202 210 172 85 163 81 113 67 208 104 28 174 209 115 154 133 160 190 158 74 135 186 155 212 29 31 80 171 101 123 91 148 48 98 139 44 184 134 40 27 36 129 19 69 199 76 152 70 73 78 146 114 82 17 177 57 79 71 25 7 58 16 179 45 68 4 100 159 183 192 26 34 225 206 151 9 88 122 96 11 50 124 8 52 32 97 173 86 46 54 72 145 56 138 116 92 10 63 117 121 22 1 99 5 218 35 111 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.08 10 0.2 11 -0.14 12 0.04 13 0.23 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.42 24 -0.14 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 -0.15 32 0.36 37 0.15 38 0.15 39 0.36 4 -0.9 40 0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 6 -0.99 7 0.45 8 0.41 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 5 1 5 10 12 13 rings 6 11 14 15 16 17 18 rings 6 12 13 19 20 21 22 rings 6 24 25 26 28 29 30 rings 30 1 0 1 0 0 0 0 1 1