60537107 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 16 8 8 7 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 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 30 30 19 30 16 17 8 12 33 16 18 41 17 20 42 31 9 10 13 15 11 32 14 17 16 34 35 14 36 37 38 39 40 19 21 22 25 26 23 43 24 44 24 45 46 27 47 28 48 29 49 29 50 51 31 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 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 3.0007 -1.1243 -2.0724 -3.1001 0.4592 -0.5305 2.8771 -3.4711 -4.8117 -2.4792 -2.8277 -1.8412 -5.1602 -4.1682 -5.8948 -0.8145 -1.794 1.676 2.8916 0.6611 1.6382 4.0697 2.8162 4.0318 0.6655 1.8305 1.8393 3.004 3.0085 2.7845 2.8363 -1.4413 -3.8182 -1.9456 -1.5121 -6.1996 -4.461 -6.8884 -5.7832 -5.8755 0.5532 -0.4269 0.7476 5.028 2.7887 4.9488 -0.1978 1.8415 1.8442 3.9145 3.9224 1.8169 3.5665 1.6404 3.2658 -3.5407 2.2868 2.5247 -1.9129 -1.4446 0.9514 0.6028 -0.0238 -1.3477 2.639 -0.7211 -1.6963 1.6267 2.8584 -2.3649 2.5916 2.2255 -2.6602 3.0398 2.3079 3.122 2.7562 -4.0324 -2.0233 -4.7677 -2.7586 -4.1309 -0.1462 -0.8677 0.2399 2.9999 3.5991 1.9162 -1.0098 -2.7209 1.1808 2.385 2.1091 2.197 -0.9346 3.3438 2.0268 3.4707 2.82 -4.5957 -0.9543 -5.8364 -2.2621 -4.7033 -0.3216 -0.5177 2.0268 -1.088 0.0797 0.5436 0.48 -0.6126 4.083 0.2721 0.1078 0.1689 -0.0989 1.1214 -0.1599 -0.2633 0.2127 0.0271 -0.2067 -0.2398 0.3381 -0.781 -1.5602 -0.4044 -2.3027 -1.7247 -0.5309 -1.1966 -0.6967 -1.3626 -1.1127 1.8037 3.0768 0.3334 0.4982 1.6413 1.8764 -0.2922 -0.4777 0.0929 -0.5693 1.1956 1.4387 -0.8673 -2.0888 0.0256 -3.3311 -2.3031 -0.2066 -1.3945 -0.5022 -1.6852 -1.2416 1.3237 1.1341 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BB91300000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.1292 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 16107522288500872446 10483366 6 18338538378064098670 1100329 8 17837224679531474581 11513181 2 18131355206639037967 12788726 201 16821087291812174766 14040221 299 17987496248212607344 14251757 5 17546466921031244644 14279260 333 17680142178362806616 15297060 5 18129389348515186384 15403338 16 17460844428792861155 15781502 409 17824004387409502419 15927050 60 18270411611057497199 16719943 64 18196097874534687100 17093844 170 18270690877967402076 17974551 9 16553382087495328912 20764821 26 18412545435275411895 21344244 246 18412537735538292863 23559900 14 18271524183153266775 3298306 158 18271530917793511869 469060 322 16610863387190226776 474144 1 18042669783952833528 50150288 127 15005048095564092142 5265222 85 17978246163914806229 6287921 2 18342177704947133393 9981440 41 18265343991391577387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 610.15 9.37 6.74 2.3 11.11 5.13 2.5 -3.56 0.27 -5.03 -3.07 -4.25 -0.1 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1289.052 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 4 232 76 36 141 196 194 164 235 240 41 173 221 66 241 122 1 107 223 28 234 61 203 187 245 119 179 29 198 112 102 205 126 201 47 19 62 135 229 190 73 224 67 177 210 239 81 86 157 63 84 171 211 30 145 218 155 9 65 33 16 184 193 227 207 99 131 183 195 44 72 204 231 134 132 150 100 166 93 79 121 174 70 230 238 180 123 216 242 103 217 25 22 178 75 137 23 34 197 209 170 185 243 90 144 37 186 6 91 189 181 188 68 5 105 92 27 77 109 71 161 128 176 233 51 49 206 20 97 59 172 35 3 159 104 60 202 57 192 138 200 46 94 12 225 213 15 98 228 69 136 215 146 149 95 219 115 56 244 208 88 154 237 54 58 17 120 167 45 175 114 199 222 82 14 148 129 101 163 87 236 80 110 140 156 191 246 158 40 133 214 10 85 31 162 212 64 108 124 32 151 182 83 53 147 18 130 43 139 55 52 125 118 38 160 24 21 48 143 127 42 111 96 89 11 78 168 39 165 226 116 2 152 169 117 106 153 8 113 220 7 74 26 13 142 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.33 10 -0.15 11 0.09 12 0.43 13 -0.15 14 -0.15 15 0.14 16 0.57 17 0.54 18 0.12 19 0.1 2 -0.57 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.43 31 0.36 32 0.15 33 0.4 36 0.15 37 0.15 4 -0.87 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 6 -0.55 7 -0.56 8 0.1 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 6 18 19 21 22 23 24 rings 6 20 25 26 27 28 29 rings 6 8 9 10 11 13 14 rings 31 0 0 0 0 0 0 0 1 20