52918503 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 8 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 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 12 12 14 14 15 15 16 16 17 17 18 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 27 28 29 31 31 31 32 33 34 34 34 35 35 35 36 36 36 11 13 30 8 9 11 11 12 13 22 34 35 23 30 57 10 16 15 37 38 13 17 14 39 40 19 20 25 26 21 41 24 42 22 23 43 44 28 47 29 48 24 49 45 46 50 51 52 32 53 33 54 28 29 30 55 56 32 33 36 58 59 60 61 62 63 64 65 66 67 68 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 1.6479 2.8798 -5.0709 3.0853 2.2177 -5.8064 -4.4936 3.8153 3.1857 3.7449 2.2728 1.3552 2.9167 -0.0948 2.3607 4.6205 4.4573 -6.2611 -0.5348 -1.0019 5.3303 -5.3613 -5.8368 5.2488 2.9727 0.9822 -2.7892 -1.8819 -2.3491 -4.1935 0.8275 2.2061 0.2157 -5.4273 -5.2488 0.0083 4.2405 2.8264 1.5265 1.625 4.7751 4.4078 -6.2857 -7.2906 -5.4077 -4.312 0.1522 -0.6741 5.9551 -6.5316 -5.8614 5.8015 4.0403 0.4847 -2.1866 -3.039 -3.7458 2.6933 -0.8575 -4.3435 -5.754 -5.9159 -5.605 -4.1527 -5.579 -0.0114 -1.0217 0.4165 -1.032 -3.3688 -2.6241 -0.0229 -2.2085 2.7247 -1.3979 -0.079 1.18 -1.2186 -1.0815 -3.3122 -2.3624 -3.0192 2.3085 0.9881 -1.2959 0.3089 -2.7572 -3.0092 0.9132 1.4995 -1.0091 -0.2288 3.5102 2.1565 -2.475 -2.4852 -2.7371 -2.1904 4.4076 4.5597 3.206 2.7226 3.8995 5.5304 1.4484 0.9702 -3.4935 -4.2413 1.8874 -2.18 0.1533 0.531 1.6228 1.2854 -2.7751 -3.2102 1.7448 -1.8045 -0.9215 -0.2901 3.6598 1.2323 -2.3196 -2.7293 -1.0108 5.4927 3.0749 2.6337 3.6517 1.9138 4.8206 3.9035 3.9404 5.4881 5.4846 6.499 2.4857 -1.3393 0.7717 0.9781 0.5707 -0.5207 -1.1098 -0.2454 1.8044 -1.0479 1.4201 0.9852 -0.6347 0.7286 1.2564 -0.6822 -2.2551 -0.8304 -0.5689 1.7882 -1.8836 -1.1736 -1.4753 -2.6701 0.8997 1.107 0.2528 -0.8068 1.5502 0.0042 0.2438 0.3934 0.6007 0.8935 -1.1935 -0.297 1.9388 2.8198 2.0538 0.4697 -0.104 -2.8854 0.2542 -1.1388 -2.2641 -0.9337 -1.4097 2.8046 -2.1967 -1.1848 -2.5667 -3.6026 1.0331 1.3856 -1.8359 2.3901 -1.6753 0.1228 0.4888 1.0331 1.375 1.4447 -0.7187 -1.1761 -2.2375 -1.3906 0.0729 0.011 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032778E700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 95.3507 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.696 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 15182868868039004689 10439779 11 18266152059101425834 10556698 54 18410847768443304213 11445158 3 17046039554342661698 11828042 226 18120926211093366149 12128747 34 18412544336328449261 13627167 48 18265908028108673337 14347329 18 18040156231568143775 14537116 161 18341885248424868997 15210252 30 18261679263596699788 15320291 9 17688299506152172693 15406563 228 17468759585388571940 15975801 100 17531520967253598780 16988056 13 18270403922628096420 18365409 1 17618786856351441158 20764821 26 18047448068614695233 21133410 62 18117293462880707825 21857420 4 18411704313803131484 21987440 362 17688025731814843764 22019808 48 17046830743137751593 24941158 1 16486108734647571800 325973 47 18120644997460215705 3552219 110 17388223855627622570 4066623 53 18342458089450914294 437795 70 18272379641648420493 46194498 28 17766854088370479006 5081480 168 17912396365287065238 508180 173 18342463637968288674 5776283 40 18264215879481807508 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 703.33 13.63 7.28 2.07 17.78 7.8 0.29 3.43 8.29 2.35 -1.18 -1.91 -0.69 2.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1509.467 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 387.9 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 174 48 203 90 220 165 186 58 44 241 240 201 214 191 196 232 148 164 83 233 202 234 170 181 142 109 61 185 235 178 89 145 225 114 207 177 35 102 231 73 150 226 84 139 152 205 76 111 218 182 51 94 86 157 137 40 129 228 212 236 30 151 141 134 36 197 169 227 97 156 168 93 24 223 193 113 204 188 213 18 123 77 23 125 78 133 105 154 183 68 229 33 115 49 144 62 104 43 200 128 127 180 135 222 47 147 132 124 210 118 45 107 208 74 162 194 66 239 46 87 27 215 130 175 91 88 184 173 199 64 160 34 106 230 163 82 209 116 198 190 206 189 217 12 126 71 176 50 67 108 120 122 56 101 121 7 136 98 221 131 219 39 57 2 167 216 119 63 103 117 96 80 161 95 99 79 41 29 65 224 37 242 20 92 158 159 10 179 172 31 155 140 54 100 19 15 171 3 32 26 42 149 5 187 70 21 4 60 22 237 195 28 11 138 55 166 72 25 153 238 9 143 69 110 146 8 59 16 81 85 75 38 53 211 17 192 13 112 6 52 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.57 10 0.09 11 0.69 12 0.44 13 0.54 14 -0.14 15 -0.14 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.27 23 0.3 24 -0.15 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 -0.14 32 -0.15 33 -0.15 34 0.27 35 0.27 36 0.14 4 -0.48 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 58 0.15 59 0.15 6 -0.81 7 -0.73 8 0.12 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 1 7 donor 6 14 19 20 27 28 29 rings 6 15 25 26 31 32 33 rings 6 4 5 8 10 11 13 rings 6 8 10 16 17 21 24 rings 36 0 0 0 0 0 0 0 1 2