60158814 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 16 9 8 8 8 8 7 7 7 7 7 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 2 5 5 6 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 17 19 20 20 21 22 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 3 4 7 15 30 18 24 18 12 17 13 14 16 11 21 22 11 19 13 18 31 32 33 15 34 35 36 37 19 38 39 20 40 41 21 23 42 43 25 44 45 46 47 48 49 50 26 27 28 51 29 52 30 53 30 54 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 7 13 18 31 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 -4.3944 5.2337 -4.8887 -5.2438 -1.0829 -2.9354 -2.8798 -1.8214 2.4706 1.1996 2.4533 -1.8377 -1.8947 -3.1624 -3.9257 -1.0412 -2.2945 -2.0397 0.4389 -2.1193 1.232 3.6982 -0.9419 -1.158 4.1091 4.707 3.8912 5.0872 4.2714 4.8694 -0.838 -2.7536 -1.0333 -3.0628 -3.7636 -3.3719 -4.8669 -1.354 -1.1889 -2.9657 -1.3598 -3.0084 1.0309 4.4817 3.5736 -0.8799 -0.0258 -0.342 -1.0389 -2.109 4.8879 3.4239 5.5537 4.101 -0.1314 -3.3504 0.2182 -0.882 -1.1496 -2.2214 -0.9134 1.9367 2.3417 2.9776 2.6686 -0.4741 0.9831 2.3763 1.3611 3.1134 -1.4905 -1.391 2.8376 -2.9615 2.4318 1.9498 -3.5902 -1.962 0.5315 0.2296 -0.478 -1.0816 -1.7892 -2.091 -0.6805 1.1851 1.1273 3.2597 2.6984 1.0852 1.8152 3.4902 3.9395 -1.3406 -0.9838 -3.551 2.2086 2.6498 2.0927 -4.6635 -3.0503 -1.6711 -3.0178 -1.7955 1.0065 -0.2569 -1.3169 -2.5756 -0.6388 0.1903 0.6786 -1.5463 2.554 1.6844 -0.5196 -0.2214 -0.3197 1.295 0.9826 0.4474 0.8992 -0.6475 -1.4866 0.184 -1.7601 1.6131 0.1676 -1.5691 -0.8763 -0.9642 -1.6582 3.7298 -0.6555 0.5681 -1.5932 0.8539 -1.3074 -0.084 0.0439 1.5516 1.5661 -1.2923 0.2127 -2.3896 -1.8191 1.1667 -0.5249 -2.6126 -2.0261 -1.3595 -1.9146 -0.6486 -2.0445 -1.5155 -1.8707 4.3966 3.4685 4.2446 1.3059 -2.5491 1.8059 -2.0368 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395F35E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 60.4282 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 17973480709121415753 107951 10 17967253079324608813 10928967 22 18197515110610495438 12156800 1 16902925724346830628 12422481 6 18054538879284363617 13165053 137 17690837857225017779 14279260 333 17898010132429162882 15322534 239 18042970869866489586 17809404 112 18337950194840209426 19315092 285 16914801798477807229 19930381 70 18199190585826600743 20764821 26 17768274335381275902 20775530 9 17555450995928739455 21315759 227 17750805535299620866 23559900 14 18189335847828042916 23572383 38 18335134306933077968 25265897 201 17771306951121245763 3729539 64 17677044634177747747 404807 14 17054730832470925143 463206 1 18269834371119640566 5309563 4 17688042224240644778 57527585 103 17683847282327205906 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 565.58 11.16 4.49 2.31 8.32 0.13 1.95 -4.43 -2.65 1.09 -0.42 -1.53 -1.98 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1167.881 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 325.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 28 128 10 118 66 35 134 101 181 175 126 185 49 4 103 95 99 193 137 167 30 178 218 176 136 51 201 17 57 61 105 180 29 209 100 58 53 120 170 135 98 73 188 111 198 205 45 162 56 158 26 54 88 48 102 79 121 138 50 177 52 85 23 59 20 153 213 143 63 97 43 173 190 216 78 142 211 152 168 127 65 38 12 144 125 37 113 197 34 11 196 7 6 64 182 154 163 5 159 199 42 87 36 169 110 91 94 123 46 40 202 21 187 104 192 47 204 62 72 164 130 161 14 31 147 67 9 2 179 82 194 214 149 68 93 148 191 80 174 157 92 119 33 84 139 90 86 146 200 117 13 22 155 206 141 184 210 195 124 55 150 109 140 183 186 60 39 16 132 131 203 217 83 160 171 75 96 106 145 71 115 133 81 108 77 44 189 122 70 76 18 89 19 27 32 15 172 129 212 41 116 107 24 3 8 207 112 165 74 156 208 151 25 166 215 69 114 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 1.33 10 -0.23 11 -0.42 12 0.42 13 0.27 14 0.27 15 0.11 16 0.45 17 0.49 18 0.66 19 0.05 2 -0.19 20 -0.29 21 -0.3 22 0.4 23 -0.3 24 0.28 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.19 4 -0.65 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.43 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.85 8 -0.81 9 0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 8 cation 5 9 10 11 19 21 rings 6 25 26 27 28 29 30 rings 7 1 7 8 12 13 14 15 rings 30 1 0 1 0 0 0 0 1 1