18753025 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 17 17 8 8 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 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 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 27 29 29 30 30 31 31 32 32 32 34 34 34 35 35 36 36 36 37 37 37 38 38 39 39 40 40 40 41 42 20 22 12 27 37 28 33 40 12 13 16 28 32 34 41 42 11 12 14 15 13 17 18 19 20 43 44 45 21 46 47 22 48 23 49 24 50 25 27 29 23 51 26 28 26 52 53 30 31 54 33 55 33 56 35 57 58 36 59 60 38 39 61 62 63 64 65 66 41 67 42 68 69 70 71 72 73 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 10 11 12 14 15 3 1 2 5 10 1 2 3 4 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ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14129057036427517468 10165383 225 18408887348138504244 10674148 151 15913332390290715543 11135926 11 18270665520701779447 11991303 11 18335983189913429118 12522641 33 18260547819077235107 12539765 74 17676204641363701739 12788726 201 16702304521566210635 13617811 41 18412266125964875692 13782708 43 12247384705572576324 13811026 1 17894634738271609579 14118638 360 18200594697067882129 15064986 266 18341342085375107179 15131766 46 17024882691908661412 15773216 30 18269843030006896878 15840311 113 14345798245031101526 15849732 13 13623526844562570297 18365409 1 18268710682989886415 20105231 36 16702023097907347061 20771845 171 18187088326386729846 21792938 131 16343430479278022407 21792961 116 16128662912322884329 23569917 315 18272651230207501958 23576562 1 18117565252537464996 24771293 8 17095526171769010869 249057 3 18202280338482197485 335507 130 18408604791172685805 3418910 222 18187652379983976565 4093350 32 18333730183155060127 4098825 35 18338514137173811673 4112364 45 14418145044839615574 439807 62 13542466458339214188 45377200 153 15912751904629209423 504579 68 18060706086895881305 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.66 27.83 3.06 2.07 23.29 4.96 0.53 -12.75 -5.84 -1.81 -1.03 -2.39 -0.29 -2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1803.201 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.1 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 67 74 147 40 217 23 221 28 141 214 153 205 157 69 62 29 118 163 186 145 218 212 170 101 176 210 32 60 111 80 128 162 76 169 179 142 219 190 202 131 43 123 143 83 107 108 175 126 180 139 95 204 164 174 16 198 129 27 148 171 89 112 152 55 92 90 57 125 183 86 209 85 13 192 72 134 136 216 223 200 66 181 93 38 197 144 37 151 133 77 159 165 189 99 104 84 75 79 81 88 87 109 70 135 96 201 8 196 155 78 119 156 182 215 193 63 211 18 121 41 71 73 53 150 184 26 213 10 91 124 161 187 100 17 185 194 120 5 166 12 206 146 98 140 20 130 195 45 172 222 47 160 178 49 6 122 59 103 191 158 46 207 127 106 149 113 22 177 199 34 137 39 105 48 65 154 68 203 9 102 54 58 138 132 208 167 25 115 117 220 52 42 168 21 14 36 50 173 35 7 82 51 33 188 15 31 44 61 11 4 116 94 56 64 30 24 2 114 19 97 110 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.14 22 0.18 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.08 28 0.54 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.44 33 0.08 34 0.3 35 -0.14 37 0.28 38 -0.15 39 -0.15 4 -0.36 40 0.28 41 0.16 42 0.16 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 67 0.15 68 0.15 7 -0.48 72 0.15 73 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 18 22 23 rings 6 14 19 20 24 25 26 rings 6 21 27 29 30 31 33 rings 6 9 35 38 39 41 42 rings 42 1 0 1 0 0 0 0 1 1