65280849 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 16 7 7 7 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 2 2 2 3 3 4 5 5 5 6 6 6 7 7 9 9 9 9 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 4 8 5 15 23 8 10 10 6 7 19 8 20 21 11 12 10 13 14 22 16 24 17 25 26 27 28 29 30 31 32 33 34 18 35 18 36 37 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 5 2 6 7 19 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 -1.4435 2.957 -1.5909 -2.8058 1.7324 0.5024 1.8339 -0.8136 -3.7393 -2.6892 1.2229 2.5398 -4.4453 -3.2269 3.9892 1.318 2.635 2.0241 1.615 0.5187 0.5435 -4.5185 2.7527 0.676 3.0109 -5.2636 -4.8635 -3.745 -2.7672 -4.0498 -2.4726 4.2724 3.691 4.8907 0.843 3.1809 2.0974 2.2115 1.8982 0.4061 1.2426 1.3048 1.7999 -0.1792 1.3863 -0.6368 0.3729 -0.8444 -0.9019 -0.493 -2.0888 1.9989 -2.2324 -2.2898 -2.9551 1.7183 2.8943 1.4002 -0.5021 2.8358 -0.2976 -0.4169 -1.2146 0.5131 -0.6602 -2.2321 -2.8043 -2.3258 1.023 2.6556 2.4291 -2.7502 -2.8533 -4.0358 1.1142 -0.6362 -0.6576 1.1885 -0.0561 -0.8705 0.0525 -0.2524 -0.033 0.185 1.1155 -0.909 -1.4026 0.1221 0.3752 1.2169 -0.8078 0.2552 0.9565 -0.9598 -1.8926 0.7306 -0.9818 1.8785 -1.7595 -1.4956 -1.5168 -2.2285 1.1062 0.0228 -0.6365 0.7823 1.1996 -0.0733 2.0451 -1.5588 0.3336 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E41B5100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 29.1147 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17677886821556564972 12400797 292 18409454669487768618 12553582 1 18047195154711723083 12596599 1 18128266583691739722 12788726 201 17774730779655942617 13032168 30 18126010596453590313 13083527 12 17970601070587376672 13533116 47 18272649044157584435 14178342 30 18410857667895041080 14223421 5 18411136913683108325 14251757 17 17679273336031647509 14787075 74 17771344467808840384 15099037 8 18270962332563494417 15375358 24 17822563997433805277 15375462 189 17974022656083339698 20291156 8 18339366262516042611 20442098 301 18272089336250532303 20645477 70 18408877439253300575 21524375 3 18264767834777464384 21634736 98 18410579448540294974 21731516 1 17972321715637007803 22445834 79 18266191530051504393 23184049 29 18268146457235413849 23559900 14 18128808655814253937 23598291 2 18269565944032282445 2748010 2 17971500582741803082 2871803 45 18410011056694134565 33824 294 18335698377208305486 34934 24 18200307844422591853 352729 6 17975431414120688760 474229 33 18265892647973308392 5262128 65 18340775823237535615 58051976 378 18335977674615725532 603831 33 18201994465115792349 7364860 26 18341050727209292632 74978 22 18122624955212236477 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 359.34 7.04 3.26 1.2 4.41 0.93 0.06 0.79 -1.3 -2.21 0.44 0.27 0.04 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 729.708 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 212.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 233 97 178 95 181 202 149 199 87 130 195 209 91 110 196 113 81 228 71 3 152 108 123 104 76 223 163 129 216 139 20 80 94 90 56 12 83 19 192 191 162 205 147 208 229 146 109 59 159 183 27 137 173 225 232 184 207 212 41 235 143 133 131 156 43 127 7 198 234 2 4 160 230 231 236 28 85 15 29 213 96 226 188 189 63 62 17 117 45 10 134 170 219 151 214 142 98 66 115 203 26 31 35 114 79 40 227 136 124 88 46 237 105 150 164 39 141 194 174 74 180 52 157 13 171 138 211 200 23 73 49 145 21 25 128 166 220 58 206 217 70 65 67 14 18 210 155 132 89 11 61 193 224 186 37 54 119 77 68 161 126 44 190 38 215 92 42 34 201 36 30 106 165 118 122 33 144 218 175 120 167 24 47 100 84 16 197 102 153 107 221 32 64 55 9 60 222 6 182 116 86 5 187 148 78 75 99 82 22 8 125 57 179 185 112 51 103 53 204 72 101 93 168 50 111 154 172 158 169 69 48 121 176 135 140 177 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 0.18 10 0.34 11 -0.15 12 -0.15 15 0.27 16 -0.15 17 -0.15 18 -0.15 2 -0.9 23 0.36 24 0.15 25 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 4 -0.51 5 0.41 6 0.18 7 -0.14 8 0.2 9 0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 cation 1 2 donor 1 3 acceptor 3 3 4 10 cation 3 9 13 14 hydrophobe 5 1 3 4 8 10 rings 6 7 11 12 16 17 18 rings 18 1 0 1 0 0 0 0 1 3