59088045 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 16 9 9 7 7 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 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 17 18 18 20 21 21 22 23 23 24 25 25 25 19 20 22 16 19 41 17 19 44 7 8 9 10 11 12 26 27 28 29 30 31 32 33 34 14 35 15 36 14 15 16 37 38 39 40 18 42 43 20 22 21 23 25 24 24 45 46 47 48 49 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 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 2.4461 0.7459 5.432 0.7784 3.0402 -5.0097 -3.7951 -4.7158 -6.2455 -5.3859 -3.141 -3.3456 -1.588 -2.0374 -2.2421 -0.4076 2.8936 3.083 2.0474 1.978 2.1541 4.3643 3.4355 4.5406 0.9747 -3.8237 -4.5464 -5.5538 -6.1082 -6.4641 -7.135 -5.6512 -4.5714 -6.2566 -3.4471 -3.8358 -1.5351 -1.9003 -0.619 -0.1972 0.6631 3.6666 1.9392 3.9708 3.5885 5.5384 0.1859 0.5791 1.2331 3.9579 -0.8596 -0.1309 2.0364 1.9762 -0.9097 -0.0053 -1.8322 -0.0399 -1.8193 -0.0611 0.8687 1.6314 0.7571 1.687 2.5061 0.8016 -0.4691 2.5988 -1.2473 -2.4282 -0.872 -2.831 -2.0529 -3.2625 -2.4436 -1.2681 -2.5131 0.5614 0.6503 -0.6604 -1.2365 -2.5046 -2.4412 -0.7223 0.9314 0.7014 2.3637 3.5275 2.5695 1.2052 0.8675 0.8228 2.3783 -3.7492 -2.3663 -2.6403 -3.7689 -4.0256 1.0517 -0.6637 -0.598 0.0675 -0.5868 -0.2683 -0.0013 -1.4711 -0.5855 0.9233 1.2294 -0.9912 0.4806 1.4703 -0.7502 0.7375 -1.4238 -0.647 0.1453 -0.3021 0.4191 -0.2706 0.7954 0.4506 0.789 -1.2906 -2.3948 -1.6612 -1.4909 0.238 -0.7456 1.8131 1.186 0.6812 2.0322 -1.9582 2.4325 -1.529 0.3981 1.8117 -0.4986 -2.1994 -1.9594 -0.5241 1.3562 0.7431 1.2253 -0.0972 1.5309 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03859CAD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.2886 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.485 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18187659002152450994 114674 6 18337389456357322760 12166972 35 18041002795840317342 12553582 1 18124611794383002744 14117953 113 18056478344871019767 14787075 74 18412554206463851756 14910302 57 18113608006998951517 14931854 50 18334583408257294110 15110567 62 18408608080152556307 15927050 60 17910389821064671572 17492 89 18194683657315303767 17857418 61 18413107251879556637 19026451 147 18413384332619647827 20028762 73 18342175523542565094 21703447 108 18272644679685874753 23559900 14 18040715892024781973 238 59 18261121802189301186 339767 52 18131063806129847663 392239 28 18269834234298074152 439807 62 18259707813747630475 46194498 28 17458349653730441629 463206 1 18339080501151544427 484989 97 18117857692201723874 5309563 4 18411984676050885513 59682541 52 18336527379981691823 6433294 58 18337111262825491571 6669772 16 18196929101167845192 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 493.83 12.25 4.13 1.26 10.35 1.38 0 -6.33 1.92 -4.36 -1.43 0.52 0.04 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1024.573 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 287.7 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 193 24 198 71 94 202 139 128 169 161 55 92 203 41 115 119 123 224 120 43 83 76 140 219 230 31 70 112 181 122 242 67 152 52 104 222 62 75 32 189 168 58 228 132 238 155 130 151 14 183 232 105 121 192 114 160 87 46 59 8 176 44 84 134 145 74 143 25 226 158 171 63 72 138 27 99 113 10 217 199 147 36 221 215 240 66 196 154 124 208 137 42 54 239 188 182 150 96 187 186 190 97 6 56 80 18 98 77 209 93 177 30 125 16 185 157 20 48 100 50 82 163 133 204 73 117 53 89 135 78 148 170 229 69 212 13 218 106 68 146 165 85 175 116 211 110 194 191 7 126 88 108 118 39 235 103 167 64 173 19 178 38 91 213 11 34 197 200 45 107 90 216 40 234 144 102 23 60 37 9 225 149 223 201 12 166 2 136 51 5 21 101 164 206 109 174 29 129 159 210 3 47 86 22 127 142 236 156 241 26 179 111 207 95 227 162 131 141 205 195 172 231 4 153 65 237 214 81 184 61 28 79 180 35 33 49 233 15 17 220 57 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.38 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.44 17 0.44 18 -0.14 19 0.5 2 -0.19 20 0.19 21 -0.14 22 0.19 23 -0.15 24 -0.15 25 0.14 3 -0.19 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.73 41 0.37 44 0.37 45 0.15 46 0.15 5 -0.73 6 0.14 7 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 4 donor 1 5 donor 4 6 8 9 10 hydrophobe 6 18 20 21 22 23 24 rings 6 7 11 12 13 14 15 rings 25 0 0 0 0 0 0 0 1 3