3179837 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 9 8 8 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 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 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 31 31 32 32 33 33 34 34 35 35 36 17 21 26 29 27 29 12 17 46 18 20 21 9 10 23 30 11 30 13 14 37 15 38 39 16 40 41 16 42 43 44 45 18 19 47 48 49 50 22 51 52 23 24 25 53 54 26 55 28 56 27 28 57 58 59 31 32 33 34 60 35 61 36 62 36 63 1 2 2 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 18 7 17 19 47 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 8.0725 -4.3043 0.337 -1.8246 -4.1599 -2.4463 -1.5414 2.1341 2.6751 2.9232 4.1086 -3.1132 -2.156 -3.6053 -1.4423 -2.3914 -3.1068 -2.1639 -2.9122 -2.444 -0.1597 -2.9389 0.7147 -2.0401 -4.2985 -2.5419 -3.8754 -4.7807 -2.8561 3.9268 4.9942 4.7537 6.2783 5.7928 7.3173 7.0747 -3.9452 -1.4509 -2.7258 -4.3928 -4.0131 -0.5039 -1.1916 -2.6863 -1.8956 -1.4619 -1.4254 -3.2075 -2.279 -3.8381 -1.8953 -3.2684 0.6257 0.4339 -0.9843 -4.9917 -5.8305 -2.5882 -2.9043 3.7678 6.4987 5.6046 8.3156 2.6584 -1.5358 -1.2936 3.1557 3.6392 -0.7083 -2.0354 -1.9391 -0.7781 -2.8452 -2.2489 0.3868 1.5357 -0.0014 1.1258 0.1718 -1.5905 -2.6233 -3.8967 -1.659 -1.7983 -0.2484 -2.212 0.7628 0.0251 2.0427 2.3187 1.3302 4.1636 -1.0167 -0.0704 1.1788 -0.3946 2.1 0.5266 1.7738 0.7179 1.7309 2.4555 0.693 -1.016 0.6092 1.997 0.5608 -0.7915 -0.8574 -2.8913 -4.4232 -4.5749 -3.7298 -1.7189 -2.368 -3.2888 -1.6597 0.6079 -0.7713 1.5518 4.923 4.6382 1.4674 -1.3584 3.0714 0.2732 0.3484 0.5838 -2.0824 -1.0957 -1.443 1.7014 -0.9038 -0.1303 0.2205 -0.6956 -0.7332 2.3614 2.6511 3.7507 3.9364 4.6622 0.8559 0.253 -0.1089 -1.9974 -1.0719 -1.8571 0.0986 -1.528 -2.0604 -1.4101 -1.6083 -1.9351 -1.1189 -0.1789 -0.0431 0.5323 -0.4858 0.6644 -0.3536 0.2214 1.7304 1.8369 2.8321 4.0689 3.8023 3.7031 4.5498 5.6421 4.8282 1.8998 1.0121 0.8066 -0.6913 -0.6676 -2.9461 -2.0956 0.2757 1.0001 -1.3653 -2.3185 -2.0901 -1.8625 -0.1321 0.8885 -0.9382 1.112 -0.6983 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030853D00000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.2893 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10816530 145 18267029533895038707 10930396 42 17749393723545948697 11479125 193 17910954639208671729 13627167 48 18131081394321761332 13761468 95 17775289330993088396 13911987 19 17561072606066985359 14020679 6 17095523963675707421 14114206 34 16917343701910411624 14705955 166 17603595114280224889 15183329 4 17775568642181436076 16067690 210 17822837685598489128 16114785 44 18113338596474611963 21033648 144 18342461452104559822 21033648 29 17967820422618383566 21049683 118 16808698621993114473 21223535 225 16486981704874656832 21927370 108 17974017437625313459 22122407 14 18263358093298378650 3383291 50 18113616811655397855 3552219 110 17916589898636373991 376196 1 17392185227775176925 4616759 239 16588581045609511344 469060 322 18261685881523981411 5081480 168 15192989525392331137 5104073 3 17677035881620071090 57527585 21 16916787319230744225 7288768 16 17386847201854241669 9981440 41 18115024087649201815 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.23 15.48 4.21 3.61 41.47 0.94 5.54 9.16 -1.71 -2.59 -1.88 -7.34 1.65 2.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1479.862 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 7 215 47 216 132 144 65 147 195 148 55 24 46 223 189 228 41 21 167 52 14 196 69 120 88 202 76 224 250 254 171 152 61 112 201 219 236 38 57 173 53 77 51 234 68 175 151 119 75 255 96 105 169 30 99 156 198 35 98 253 5 222 187 237 4 194 249 248 134 192 210 62 106 110 182 199 9 73 121 142 131 20 238 32 64 141 164 72 207 107 172 245 18 186 163 90 37 170 70 191 54 128 251 221 79 157 137 155 140 178 179 244 138 118 230 212 84 74 225 185 29 229 67 34 231 58 203 184 257 27 258 78 227 161 97 115 241 42 193 129 197 113 15 45 22 39 218 104 204 143 242 122 103 11 26 12 83 154 100 256 213 66 48 59 180 49 205 146 190 3 108 116 13 135 91 214 246 130 217 82 247 25 56 114 239 71 200 8 93 102 150 139 162 33 174 85 87 16 176 158 166 168 126 117 133 89 160 220 188 111 136 232 10 92 80 181 50 252 235 101 145 159 165 226 211 95 233 149 125 206 109 2 177 127 36 43 153 240 60 28 6 209 44 40 17 243 19 183 124 123 81 86 63 94 23 1 208 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.19 10 -0.42 11 -0.23 12 0.3 17 0.57 18 0.36 2 -0.57 20 0.44 21 0.57 22 -0.14 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.57 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.36 46 0.37 5 -0.36 55 0.15 56 0.15 57 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.66 8 0.58 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 11 30 cation 5 12 13 14 15 16 rings 5 4 5 26 27 29 rings 5 8 9 10 11 30 rings 6 22 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings 36 1 0 1 0 0 0 0 1 2