57525838 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 9 9 9 8 8 8 8 7 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 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 19 20 20 21 21 22 22 24 24 25 25 26 23 23 23 15 20 13 14 18 23 9 10 13 11 27 28 12 16 15 29 30 14 17 14 31 32 19 33 18 34 19 35 21 22 24 36 25 37 26 38 26 39 40 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 5.4537 6.3979 5.5645 -3.8908 -0.9753 1.0137 4.1533 -0.0352 -0.8128 1.0122 -1.9123 1.5786 -0.2042 0.852 -2.9179 1.4934 2.6262 3.1178 2.5573 -4.4784 -4.6347 -4.9201 5.3865 -5.2327 -5.5182 -5.6744 -0.1465 -1.2676 -2.4416 -1.4844 -2.381 -3.4147 1.0765 3.0406 2.9552 -4.33 -4.8008 -5.3603 -5.8625 -6.1413 -1.59 -1.9279 0.0406 0.2808 2.8787 1.2987 -1.7163 1.8834 2.4473 0.9646 1.5088 0.596 2.1584 1.3208 1.1697 0.4374 -0.2941 -0.8309 -0.469 -0.5911 -0.2322 -1.8374 -1.2862 -1.1195 -2.7247 -2.3658 2.7178 3.3784 1.9693 0.5787 0.6994 2.0814 0.7028 -0.5652 -0.8985 0.7382 -2.1223 -0.8381 -3.695 -3.0562 1.4227 -0.5191 -0.0651 -1.4169 1.521 2.8317 -0.4545 -0.4218 -1.4983 -0.6219 -1.9777 0.5966 0.9246 1.6357 -0.884 -1.8062 0.7011 -0.4897 -1.7308 -0.5375 0.8012 -0.9815 0.109 1.6961 -0.0869 1.252 -2.3249 -1.1388 -2.8211 -2.3715 -0.0523 -0.5327 -2.7708 1.6651 -2.6474 1.1821 -2.0233 2.7373 -0.4327 1.9484 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036DC64E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 77.973 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 11097865068166330528 10794284 68 16414932945020448448 10928967 22 17749666415710723587 11488393 25 18189896602752469716 11796584 16 18262792948041500559 12422481 6 15841555145747678168 12633257 1 17203045287613015183 13103583 49 17418381311366082759 13383661 66 18339379473551635202 13690498 29 17240480313133856375 14211702 104 18192710043277289378 14251751 18 18334859424293511479 14251764 30 18114465647385288363 14739800 52 12965124004588677618 14950920 106 17346034606126783043 14951699 99 12607109777596367954 14957384 54 9655278333418352310 15238133 3 13326571895326592266 15461852 350 17822295627362618502 17780758 139 18272937098844870681 20642791 268 14908176469106219976 20775438 99 17026572687354113291 21401589 2 11383838199335106759 21521239 73 16008748017817628466 21756936 100 11095870541547137580 22393880 68 16153417364164785263 23559900 14 18115017641288230829 238 59 13479127999899050669 3737641 26 17987807289021957910 4015057 19 15719975565517487220 439807 62 17749394797631150379 5326457 24 17460304452640546562 7495541 125 18412257342350248756 7970288 3 18041846233134186587 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 484.79 14.01 2.88 2.07 0.4 0.23 -0.64 -16.03 -0.65 1.32 -0.17 0.29 0.84 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1053.38 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 223 199 52 144 219 50 102 179 73 120 185 40 221 193 218 137 106 222 229 157 130 220 188 95 111 228 119 99 123 225 9 149 27 98 87 174 230 71 34 14 208 205 103 113 186 96 92 7 31 112 64 204 53 20 23 131 47 189 162 231 159 126 192 210 164 198 141 51 16 226 43 4 11 37 202 213 136 116 101 30 114 58 86 117 132 212 214 145 191 177 85 211 26 100 181 183 61 115 160 196 18 75 216 35 155 143 82 107 70 163 134 173 13 77 78 5 29 138 128 38 42 215 184 197 142 72 195 227 169 217 105 68 67 190 93 168 122 10 32 200 161 180 232 39 54 3 104 127 224 65 108 25 8 135 24 66 152 6 55 209 59 206 41 94 150 45 171 151 109 56 19 110 83 28 158 167 89 81 139 207 63 2 156 74 203 182 91 148 15 44 166 33 76 48 121 97 172 129 165 80 12 90 133 194 22 36 124 57 84 187 46 154 60 79 62 178 49 125 88 153 146 176 118 175 17 69 201 170 21 140 147 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.34 10 0.12 12 0.09 13 0.63 14 0.48 15 0.28 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.34 20 0.08 21 -0.15 22 -0.15 23 1.3 24 -0.15 25 -0.15 26 -0.15 3 -0.34 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.57 6 -0.57 7 -0.36 8 -0.48 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 10 12 13 14 rings 6 10 12 16 17 18 19 rings 6 20 21 22 24 25 26 rings 26 0 0 0 0 0 0 0 1 1