2998821 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 16 8 8 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 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 2 3 3 4 5 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 23 23 23 24 24 24 25 25 26 28 28 29 29 30 31 31 31 6 7 10 31 13 14 21 27 22 27 11 12 15 18 22 44 25 50 13 32 33 14 34 35 36 37 38 39 16 17 19 40 20 41 19 20 42 43 22 23 45 46 47 48 26 27 28 26 29 49 30 51 30 52 53 54 55 56 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 21 3 22 23 45 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 56 5.5215 -9.1329 2.2115 0.011 3.1651 5.2496 4.7532 -6.5184 -1.4107 5.5404 -7.6571 -6.8457 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1.1485 1.4059 -0.1343 -0.9826 0.9656 -1.3452 0.599 -1.0783 -0.1868 -2.5734 -2.4869 -2.718 0.2215 1.6258 0.8798 1.5956 1.5776 -0.2579 -1.2026 -1.9799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DC22500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.2213 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.841 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15267348439963640121 10316853 100 18408325467331850030 10533779 47 18335996302985868587 10669705 251 18410579504311956159 10816530 90 9295291616661846438 10981352 41 18410572894530789326 11103572 95 18412544280778203561 11135609 127 10953744426273052422 11408170 108 18411139156917163839 11607047 141 15482676750651413358 11607047 191 13697012834251608428 117089 54 17840309913908136822 11991303 11 13767931256232414801 12166972 35 18114179782947259205 12373685 5 17417805167668683679 12522641 24 18060698411699380514 12539747 72 12463277120843185925 12623949 98 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18410006655212759034 21267235 1 17676204697995010589 21362267 313 18060430084678008705 21781051 124 16443644470897237769 22864921 267 18343026562209655395 23569943 247 17902511493634390794 23576562 1 8285903663454892817 3383291 50 17894351107764908779 3504750 166 18341894087736745253 5104073 3 17917436371659244713 5758199 1 13182748065358970021 6441014 3 17403739948375839414 9831232 110 18261109621857274102 9937071 3 18260832644561064315 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.66 28.51 3.72 1.24 37.49 2.64 -0.31 19.22 7.77 -7.22 -1.08 -1.35 -0.17 2.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1236.106 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 231 251 195 229 207 192 223 69 96 102 170 243 224 144 165 232 132 242 108 210 121 249 179 197 188 187 58 171 209 160 240 175 57 156 196 2 84 152 237 71 212 11 233 239 98 203 95 168 135 177 114 252 55 234 226 113 3 247 123 185 213 109 129 245 30 41 118 106 184 133 204 141 29 35 222 87 246 190 205 127 173 40 211 206 16 166 130 13 235 67 199 125 150 174 80 14 183 94 221 181 24 153 244 198 110 82 142 228 51 158 120 70 68 38 48 230 62 99 25 100 169 241 248 155 124 214 148 46 42 21 193 89 43 28 215 85 23 191 26 201 137 159 15 103 216 208 236 7 17 101 44 128 81 119 146 140 91 167 218 79 254 10 147 145 202 59 172 225 151 200 227 161 64 56 72 20 49 162 88 61 19 131 53 4 180 104 139 111 163 219 182 105 117 178 60 5 116 217 97 238 149 63 36 86 12 22 122 154 93 157 189 136 9 54 47 115 33 66 75 126 220 52 31 45 74 77 194 32 76 250 143 112 253 50 73 134 27 164 90 92 78 186 107 18 39 37 65 176 138 34 83 8 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 1.33 10 -0.76 11 0.37 12 0.37 13 0.28 14 0.28 15 0.1 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.56 20 -0.15 21 0.34 22 0.57 24 0.09 25 0.2 26 -0.15 27 0.63 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 0.11 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 49 0.15 5 -0.57 50 0.42 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.65 8 -0.84 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 6 15 16 17 18 19 20 rings 6 2 8 11 12 13 14 rings 6 24 25 26 28 29 30 rings 31 1 0 1 0 0 0 0 1 2