5080385 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 56 57 58 59 60 61 62 63 64 16 9 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 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 1 5 1 1 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 22 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 34 35 20 25 33 15 23 8 9 12 36 13 15 51 19 22 23 10 13 37 11 38 39 11 40 41 42 43 14 44 45 46 47 48 49 50 16 17 18 19 52 21 53 20 21 54 26 55 56 24 25 27 28 29 30 31 57 32 58 33 59 34 60 32 61 62 35 35 63 64 1 1 1 2 2 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 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 8 5 10 13 37 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 55 56 57 58 59 60 61 62 63 64 -3.803 -2.6108 2.6272 -3.2925 4.6451 2.9856 -1.6755 4.9935 5.9379 6.5203 6.965 3.5898 4.4297 3.2892 2.167 0.7298 0.1977 -0.1134 -1.1914 -2.0332 -1.4872 -0.8211 -2.86 -3.6144 -4.1462 -0.6341 -3.8794 -4.9336 -1.7316 0.6339 -4.6576 -5.1863 -1.5583 0.8071 -0.2889 4.2837 4.5619 5.8569 6.115 6.9576 6.8385 6.9212 7.984 2.7 3.9537 4.7423 4.7877 2.4389 4.1312 3.0256 2.5745 0.8666 0.2761 -2.1285 -1.2724 0.1245 -3.4854 -5.3528 -2.7313 1.4953 -4.8569 -5.7951 1.7955 -0.1544 0.0569 -4.9739 1.4429 -0.1626 0.9416 0.0411 -0.1934 1.2022 0.9676 1.2725 0.5366 1.8472 0.0702 1.4502 0.7382 0.5878 0.2872 0.745 0.1545 0.3007 0.596 -1.0749 0.2662 1.4047 1.3908 -2.4171 2.4847 2.4651 -3.08 -2.9834 3.5538 3.543 -4.3276 -4.2308 -4.903 -0.0201 2.1678 0.2774 1.9937 0.8488 2.321 -0.5475 0.7984 1.7374 2.8781 0.1916 -0.9076 2.0308 1.6466 0.3898 -0.5762 0.2361 0.9713 0.7062 -1.257 -0.572 2.504 2.4804 -2.6585 -2.469 4.3909 4.3739 -4.6785 -5.8742 1.4937 0.6246 2.9755 -2.5555 -1.0991 1.1635 -0.8732 0.3651 -1.882 0.3909 -0.8589 -1.6504 1.2122 -3.0792 2.0597 1.8951 0.6394 2.9854 0.437 1.5574 2.8196 -1.676 -1.4819 -0.9138 0.3774 -1.0298 -1.768 0.8105 -0.4933 -0.9755 -1.3265 -0.0385 0.1062 -0.3762 0.1646 -1.1662 0.6555 -2.726 -2.2223 1.3002 0.3311 -0.7016 -1.1574 -1.025 -1.5867 2.2553 0.8707 -3.4523 -3.7497 -3.1538 0.4716 -0.2124 3.9742 3.6921 -2.6591 -1.9044 -2.7813 1.8141 -0.5413 -1.3928 -1.9891 0.3059 -0.33 0.6312 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004D854100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 115.5887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.766 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18272365439209930735 10369192 42 18335427841993793953 105312 117 18411135835735799580 107951 10 18272650155742179375 11578080 2 18194696878110104529 11991303 11 18411140259789809619 13617811 41 18264479758573124975 14202776 33 18114752653794092237 14279260 333 16733815386857587544 14856354 85 16515694359400371648 14932701 244 17614836748964574032 15163728 17 18264490590106345257 15274700 21 18272374222043679843 15775530 1 17053841705272860520 17899979 19 17903926557079258166 19309040 13 17530693100091869932 21120745 212 17901395811522686287 22440779 20 17974014139021287435 23559900 14 17683538238630375975 25223398 141 18337668727783390323 3493558 16 17546159701767678296 4058900 60 18269280049539265555 4394409 98 18412263896544357784 44802255 64 18336557074884389942 550186 7 18040445399258277233 563151 40 18272930523382121199 57527295 17 17417517060460757407 58260988 587 18049163272705608425 6009941 240 18272371993292711700 6523845 18 18273217508553985449 9981440 41 18261966150132223405 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 690.18 12.57 5.29 2.88 16.37 9.38 -0.69 -14.71 3.84 -5.31 1.35 0.77 -1.63 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1486.268 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 383 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 45 180 8 117 98 249 190 229 80 93 214 77 242 174 150 120 37 148 167 147 200 4 54 78 208 243 113 123 240 197 65 102 24 225 211 221 178 73 248 222 149 91 217 88 48 143 128 218 75 220 19 115 159 84 210 142 140 70 62 122 14 235 28 50 153 209 110 131 146 245 213 205 47 187 232 127 87 141 179 188 170 20 215 60 56 163 100 9 227 226 138 172 61 224 155 89 247 219 185 181 136 238 67 40 175 52 118 230 64 66 246 160 104 11 228 125 241 82 46 96 206 39 195 171 251 58 231 152 43 162 105 133 114 156 204 168 145 199 233 166 216 157 72 103 13 173 151 94 236 83 139 107 68 7 92 186 134 97 130 132 116 42 35 12 158 41 95 252 223 55 176 202 126 161 23 101 81 234 193 27 239 244 182 5 112 38 203 183 63 192 177 44 108 76 137 25 59 6 71 111 154 121 18 10 79 3 69 33 90 189 53 124 30 191 57 2 22 164 86 26 169 237 144 21 250 212 16 129 29 198 196 207 85 51 31 74 194 135 34 15 49 106 119 17 32 165 201 184 99 36 109 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.2 12 0.5 13 0.3 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.12 2 -0.19 20 0.1 21 -0.15 22 0.44 23 0.54 24 0.09 25 0.1 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 0.45 4 -0.57 5 -0.96 51 0.37 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.48 8 0.5 9 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 5 5 8 9 10 11 rings 6 16 17 18 19 20 21 rings 6 24 25 27 28 31 32 rings 6 26 29 30 33 34 35 rings 7 1 7 19 20 23 24 25 rings 35 1 0 1 0 0 0 0 1 2