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2.5814 1.659 0.4103 1.03 0.236 1.7251 -0.6164 -0.2278 -2.3657 0.8114 -1.2617 -1.069 -0.8319 -0.9271 0.9009 -0.1729 0.3612 -0.5666 0.0539 -0.618 -1.7265 3.5861 1.5013 3.0228 4.9226 5.1529 1.5902 1.3745 3.4263 4.9437 3.8359 1.6252 -4.4696 2.6362 3.6219 1.8677 1.6539 1.8271 0.8196 -2.8968 -4.2145 -5.0243 -4.1819 -2.131 -1.3042 -3.4154 -2.1073 -1.9392 -3.6141 1.1575 1.7486 2.7591 -0.0881 -1.9268 -1.5809 -1.7549 1.6432 0.6463 0.2607 1.1872 0.9473 -0.299 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013D668900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.9623 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.065 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11445158 3 17549561608097511563 11479125 193 18186801361935880428 13761468 95 18410299129073174678 14932702 115 18268402733807972964 15264996 19 17846218805333125537 20764821 26 17340380663812460603 20775438 99 14011961861932465162 21583282 1 17483670109559799632 21779490 97 18200883876578371729 4173938 77 17402891120491526797 44426701 194 18260269633861285861 50150288 127 17274557433335896569 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 932.53 13.23 8.67 5.39 23.42 5.18 -1.62 -16.02 7.75 -1.69 4.37 -7.23 -7.08 -4.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1980.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 525.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 90 63 179 164 125 44 67 187 77 95 181 92 149 112 158 35 15 52 193 199 34 119 154 156 174 53 58 186 211 30 159 117 61 209 14 6 75 201 32 202 43 93 73 213 171 80 197 78 4 141 24 91 184 62 25 191 76 56 166 114 2 205 136 101 64 72 210 110 79 107 12 47 146 163 189 157 42 82 155 192 203 143 144 126 70 60 121 131 28 9 36 89 190 65 188 173 167 84 31 50 10 27 54 59 85 148 49 19 41 183 169 37 134 22 105 185 161 21 66 139 104 118 106 108 115 102 71 113 45 7 26 151 20 100 48 99 83 195 11 23 145 200 86 46 17 198 87 88 120 194 29 176 178 81 168 180 51 69 150 208 152 177 103 130 13 196 55 94 142 116 122 40 127 204 175 33 212 133 206 147 98 170 182 132 5 18 124 207 111 96 3 16 165 140 97 160 137 57 138 172 38 135 109 74 128 39 162 153 214 123 68 8 129 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.12 10 -0.81 11 -0.73 12 0.05 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 20 0.28 28 0.71 29 -0.24 3 -0.43 30 -0.15 31 -0.15 33 0.44 34 0.09 35 -0.15 36 0.87 37 0.11 38 -0.15 39 -0.15 4 -0.57 40 0.63 41 0.56 42 -0.15 43 0.14 45 0.04 46 -0.15 47 -0.15 48 0.16 5 -0.43 59 0.37 6 -0.43 7 -0.57 77 0.15 8 -0.02 80 0.15 81 0.15 82 0.15 84 0.15 88 0.15 89 0.15 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 16.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 13 1 10 cation 1 11 donor 1 12 cation 1 13 acceptor 1 4 acceptor 1 9 acceptor 3 19 21 22 hydrophobe 5 12 29 30 31 32 rings 5 2 45 46 47 48 rings 5 8 13 37 42 43 rings 6 10 14 15 16 17 18 rings 6 20 23 24 25 26 27 rings 6 30 32 34 35 38 39 rings 48 1 0 1 0 0 0 0 1 2