49838988 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 65 66 67 68 69 70 71 72 73 74 16 9 9 9 8 8 7 7 7 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 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 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 26 26 27 27 28 28 29 29 32 32 34 34 35 35 36 37 37 38 39 39 40 41 41 42 42 43 25 33 31 31 31 16 36 17 18 21 19 20 22 16 25 61 25 32 30 36 68 33 38 14 15 16 44 15 45 46 47 48 19 49 50 20 51 52 53 54 55 56 23 57 58 24 59 60 26 27 62 63 64 28 31 29 65 30 66 30 67 33 34 35 69 37 38 39 40 41 70 40 42 71 43 72 43 73 74 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 7.2834 -2.182 -4.0673 -4.0595 4.6704 -1.1235 -6.1763 -8.0293 6.4918 5.0386 -0.6478 6.5273 6.4568 6.901 5.7397 5.7694 -6.5617 -7.2604 -6.9439 -7.6437 -5.8149 -8.3927 -4.4401 -9.5632 6.1418 -3.297 -4.319 -2.0331 -3.0552 -1.9121 -3.402 5.0801 6.2328 4.1114 4.3674 -0.3327 3.4067 5.5609 1.1188 2.0448 3.8427 1.5548 2.9167 7.083 6.6863 7.8316 5.8895 4.7521 -7.4021 -5.7286 -6.9358 -8.1425 -6.0603 -7.2666 -8.4754 -6.8075 -6.5605 -5.8378 -7.5457 -8.6969 7.4003 -9.9588 -10.3819 -9.2738 -5.2008 -1.1367 -3.0447 0.115 3.2157 5.8052 1.7028 4.8945 0.8508 3.2564 -0.9097 -1.8715 -1.4066 -2.1333 -4.1257 4.696 -0.6513 -1.7857 -3.1898 -1.279 2.5286 1.6462 -5.548 -6.1582 -6.7458 -4.2183 0.0773 -1.5436 -0.8951 -2.5151 0.2771 -2.7133 0.857 -3.5912 -1.8781 0.1055 2.1657 0.6631 2.7233 1.9719 -1.2982 0.0509 0.4237 1.047 2.3289 3.8145 3.3932 2.5614 4.1265 3.0999 4.7132 5.4465 5.7398 -5.7184 -5.6429 -6.7126 -7.6962 -6.6145 0.7568 0.6856 -2.1332 -0.966 -1.4722 -0.3087 -3.1127 -3.1989 1.0796 -0.2179 -3.3438 -2.1395 -3.4359 -4.1069 -3.0027 -4.3693 2.7628 0.0843 3.741 1.9165 0.7878 3.532 2.0829 4.985 6.2604 6.7668 -1.0938 2.0386 3.0169 0.9735 1.1037 -0.302 0.1898 -1.7175 -0.0717 0.1385 0.4759 -1.4117 0.5911 -0.7059 0.0411 0.5744 -1.025 0.6183 -2.1462 -0.5033 1.2593 -2.787 1.0575 -2.3779 -0.2542 1.3309 0.5902 1.1372 0.3969 0.6704 1.8299 -0.2454 -0.9288 -0.0287 -0.508 0.0167 -0.314 -1.1741 -0.0584 -0.2442 -0.198 0.0576 -0.0125 1.461 -1.6342 -0.7089 0.5386 -0.3838 -0.8279 -1.3938 1.4845 0.9269 -2.4511 -3.0152 -0.1162 -0.7029 1.3534 2.2375 -3.0853 -3.6711 -0.4572 -3.2602 -1.9499 -1.665 0.3724 1.347 0.0333 0.7509 0.5259 -1.5986 -0.4099 -0.2173 0.2095 0.0856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F87B8C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.6181 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.99 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11146346 29 18339659896788041910 11409948 41 18197203949331278151 117089 54 18263937536184705730 12559416 138 18341047412022503318 12975358 362 9294705637294231118 1361 4 18120383065021830502 15320467 1 18264221356165886050 15351339 4 17968661515286657112 15399244 9 18343033180781730463 15400415 2 17472994272403153241 15773879 53 18116996577271897002 15968369 26 17825958297393512088 19301676 85 18334581209318785371 20691028 202 8790303510031791692 21133410 171 17389913731426309970 21585483 132 18342731944754715199 22002106 203 18342734127151631988 23569914 152 18193253232133310917 23569943 247 18201162144041635091 24893989 43 17916594279518315020 24983565 74 18338515210472803322 4874694 18 18048873301487729025 6201320 221 18340475730009880327 636783 139 18267582399830082654 6441014 3 18122627154921015160 7970288 3 18336274427714670392 9555976 147 17417268554202475249 9980921 52 18200860838673554399 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.32 28.25 10.29 1.82 30.78 5.67 -0.17 43 -14.35 -23.02 -0.75 4.84 1.69 -5.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1788.055 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.4 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 195 146 54 16 184 114 125 116 69 106 154 191 197 98 180 176 148 143 102 133 130 156 173 226 209 88 75 119 111 149 155 60 7 136 228 199 203 83 28 72 108 241 164 223 219 49 78 179 62 129 243 51 234 131 99 141 96 160 217 61 70 103 215 151 109 214 204 31 138 206 142 235 162 73 175 140 15 187 229 185 152 220 200 71 128 124 33 211 46 189 100 37 186 167 145 218 25 224 157 236 222 231 115 122 127 202 42 242 65 56 232 161 74 19 13 92 163 216 77 67 80 94 225 239 190 52 43 90 208 213 221 24 87 66 159 165 45 4 86 169 198 182 97 230 205 20 201 21 40 76 38 30 150 139 137 193 26 183 237 132 101 79 121 188 196 32 174 9 240 168 64 233 84 107 104 50 58 48 210 68 120 227 144 18 6 126 192 134 171 177 12 178 36 170 166 91 212 153 39 8 238 105 55 10 47 3 194 34 53 158 112 29 63 17 85 27 93 82 95 81 23 181 123 172 35 117 2 11 135 207 44 113 89 57 147 59 41 14 118 110 22 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.08 10 -0.57 11 -0.55 12 -0.57 13 -0.1 14 -0.2 15 -0.2 16 0.63 17 0.27 18 0.27 19 0.27 2 -0.34 20 0.27 21 0.41 22 0.27 23 -0.14 25 0.44 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.12 31 1.16 32 0.23 33 0.3 34 -0.15 36 0.54 38 0.16 39 0.09 4 -0.34 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.57 6 -0.57 61 0.37 65 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.81 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 11 donor 1 12 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 1 10 25 32 33 rings 6 12 32 33 34 35 38 rings 6 23 26 27 28 29 30 rings 6 37 39 40 41 42 43 rings 6 7 8 17 18 19 20 rings 43 0 0 0 0 0 0 0 1 6