69380343 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 8 8 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 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 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 27 27 28 29 29 29 30 30 30 16 29 23 30 8 11 37 8 10 10 12 7 10 31 32 14 33 34 9 12 15 13 35 36 17 16 18 19 20 21 38 24 22 39 23 40 26 41 27 42 22 43 44 25 25 45 46 28 47 28 48 49 50 51 52 53 54 55 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 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 0.5551 4.2903 -1.0604 -0.9124 -2.6352 -0.7319 -0.3457 -1.6129 -2.8237 -1.4736 0.1749 -3.3093 1.3352 0.574 -3.5371 1.471 -4.5186 2.2823 0.0416 1.9566 -4.7429 -5.2339 3.3656 2.5542 3.5014 0.8918 2.8068 2.2744 0.7721 4.0902 0.1739 -1.3603 -1.2461 0.1396 0.2421 0.2214 -1.3257 -3.198 -4.9244 2.1315 -1.0324 2.3832 -5.2985 -6.1747 2.7251 4.3431 0.4773 3.8833 2.9366 -0.0503 0.7269 1.6983 4.162 3.1544 4.904 3.7114 -0.1186 2.0544 -0.2732 -1.737 -2.6541 -3.6936 0.7629 0.6297 -1.4763 2.2723 -0.6798 2.0299 -3.1403 1.7277 2.7618 -0.853 1.0619 -2.5598 -3.2098 1.5255 0.2336 0.8255 2.5255 1.5574 -2.0488 -2.6987 -2.1182 4.4117 -0.8299 -2.3153 -3.1412 -4.1023 -4.5473 1.6716 3.3158 2.7665 2.7532 -1.8542 0.522 -2.5069 -3.6587 2.3708 0.067 3.0536 1.3759 -1.5978 -2.7518 -1.7191 5.1262 3.7393 4.9958 -0.1633 -1.3974 -1.5572 -0.6222 0.7094 1.1432 1.4541 0.6198 1.7886 0.7177 0.9558 0.2821 1.2532 1.8226 0.1344 0.8975 -0.3435 -0.2295 -0.2822 -0.5345 1.2306 -1.4947 -0.173 -0.8937 -1.0462 0.3842 -1.1288 -0.7956 -2.4754 -1.1534 -2.3048 -1.8457 1.9301 2.3079 2.5441 0.2406 1.2081 2.7381 2.1588 0.4728 -0.1233 -0.6672 2.1593 -1.6486 0.7199 -1.2881 -1.5629 -2.0604 -1.4585 -3.3722 -1.0202 -3.0675 -1.9572 -2.7092 -1.8183 2.7962 1.9249 2.0172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422A8F700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.7526 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18411982429852120377 11828532 37 17530681027160464005 12156800 1 14292941770483782682 12422481 6 17841119231205443850 13122387 1 18270413800878517766 133893 2 18056788509728133187 14114207 22 17678433313427416466 17921350 177 18192161609979999524 20691752 17 18047769108481678666 20764821 26 17901673665673453972 20905425 154 18052246311282375754 21860390 5 18409162195136820854 22113638 7 18338788018041460552 22907989 373 17546171161283002639 238 59 18201448007425428406 26353 1 17981044107521355719 27425 322 16660924508217229845 3298306 158 18270678783275835359 3380486 77 18114739322579635624 3493558 16 17540508633150441903 35225 105 17411914159495413229 354706 35 17693645331316908253 3797600 57 9439138571387725672 4066623 53 17684908238492657925 463206 1 18060129973031208887 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.7 7.64 5.34 2.07 6.35 0.76 0.39 1.18 1.09 -2.85 1.73 -1.11 -0.45 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1288.404 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 318.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 59 99 112 137 26 215 123 200 98 73 56 196 49 33 79 75 220 52 166 14 103 58 157 70 80 160 87 214 94 159 35 226 184 42 182 171 142 176 225 195 170 125 18 36 145 46 148 194 158 62 71 163 37 19 208 179 222 11 20 162 51 29 134 172 111 180 144 165 95 40 106 223 161 68 229 104 205 211 84 210 38 206 102 147 135 177 105 131 139 219 127 83 7 82 86 67 213 228 23 53 65 44 156 39 187 110 101 140 90 164 146 217 69 186 124 150 2 81 54 143 202 192 221 10 5 188 41 189 43 30 178 64 107 190 183 151 199 175 121 13 167 209 207 201 63 130 133 97 136 93 154 153 230 115 12 204 193 149 108 218 132 28 15 50 48 45 224 55 3 173 92 72 25 155 203 66 216 185 169 74 61 22 76 100 113 109 88 198 27 91 122 181 152 77 85 78 16 126 120 197 117 116 57 47 129 168 24 191 17 212 227 9 89 118 32 128 138 4 119 21 174 31 8 34 96 141 60 6 114 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 0.48 11 0.51 12 0.31 13 -0.14 14 -0.14 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.87 30 0.28 37 0.4 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 0.14 7 0.14 8 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 3 3 4 8 cation 3 4 5 10 cation 6 13 16 18 23 24 25 rings 6 14 19 20 26 27 28 rings 6 4 5 8 9 10 12 rings 6 9 12 15 17 21 22 rings 30 0 0 0 0 0 0 0 1 9