54230132 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 8 8 8 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 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 2 3 3 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 11 21 13 14 53 7 8 12 6 7 9 8 10 11 13 14 37 38 16 39 40 15 17 41 18 42 43 17 44 45 46 47 48 19 20 22 23 24 49 25 50 51 27 28 26 52 26 54 29 30 55 31 56 32 57 34 58 35 59 33 60 33 61 62 36 63 36 64 65 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 3.0461 -3.3295 1.5676 -0.5545 0.5409 -0.838 0.7045 -1.488 1.6059 -1.464 1.8117 -0.7659 -2.8946 2.4303 1.61 -1.6068 0.2811 -3.9323 -3.9449 -4.8991 3.6327 -2.9527 -4.9242 -5.8784 4.9606 -5.8909 -3.1912 -1.7596 5.0383 6.1172 -2.2367 -0.8052 -1.0438 6.2725 7.3517 7.4292 2.2749 1.1752 -0.8575 -2.4437 -1.7732 2.9436 3.1765 2.4286 -2.274 -2.0341 -0.6484 0.164 -4.9008 3.7931 2.9815 -4.9497 2.1234 -6.6308 -6.6533 -4.1151 -1.5587 4.1448 6.0694 -2.4214 0.1244 -0.2995 6.3331 8.2522 8.3902 -0.226 0.5347 3.8728 -0.2345 1.4029 1.7222 0.1925 0.7028 2.2265 2.9315 -0.6581 -1.4286 0.6029 3.0191 -1.811 2.8571 -2.2198 0.5729 -0.424 1.5782 -1.1576 -1.4812 -0.4157 1.5867 -0.6291 0.5898 -2.6659 -1.3138 0.1669 -0.9337 -3.6832 -2.3308 -3.5156 0.6582 -0.4425 0.3534 1.5967 2.9455 3.8108 3.128 -1.6841 2.3571 3.6342 -2.4708 2.0404 3.7905 2.6956 -3.1524 2.362 -2.1336 -1.3197 -1.1844 4.362 2.3698 0.5966 -2.8119 -0.4013 0.4114 -1.5508 -4.6047 -2.1997 -4.3065 1.2781 -0.6793 0.7361 -0.8263 -2.4153 -1.4521 -1.3632 -0.2968 -0.3244 -0.9415 -0.9835 0.3152 0.2522 -1.2481 -2.0538 -1.2453 -0.7111 -1.9148 1.7751 -2.336 -0.1557 0.8197 -0.1379 0.0648 0.8265 1.8129 0.8554 0.5219 1.8308 0.1299 1.5295 1.6645 -0.1958 0.1363 1.5359 0.8393 2.0897 0.2293 1.3722 0.9111 1.019 0.003 -0.1942 -2.3571 -1.4145 -0.1982 -2.1814 2.0674 2.1555 2.2762 -2.8742 -0.891 -0.4109 0.9351 2.5819 -2.0824 0.8696 2.6043 -0.4248 2.0851 2.2327 -1.0891 -0.4078 2.0819 0.8426 2.9795 -0.3297 1.7032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033B7C7400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18196082244906356826 10290309 65 18189048690546179234 10675989 125 16528603424621788893 10906281 52 18270698492501156660 10930396 42 18265029449424719288 1100329 8 18335988639825175841 12035758 1 18337404776763870539 12422481 6 18342455989080017888 12633257 1 18336275625308471123 13140716 1 18270965763994333893 13782708 43 15502363514393806696 13811026 1 18341895173424831383 14020679 6 18333729135109349706 140371 6 18270134430256798036 14705955 166 18059296453144608480 14840074 17 18201995526067633772 15183329 4 10592047960281986402 15840311 113 16916239745571790953 16110190 28 18337670918797232256 18393751 57 18131633369974526846 20764821 26 18264496242003387863 22122407 14 16415479389361102154 23559900 14 18127436508231688903 3383291 50 18334580174400628163 392239 28 18335131021298946906 5265222 85 17822306699102486198 7226269 152 18409730634147922169 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.27 14.21 3.76 2.13 21.02 0.03 -0.3 2.08 8.79 -1.98 -0.14 -0.18 -0.31 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1589.156 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 385.1 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 191 213 210 21 133 52 87 41 78 6 59 204 126 145 34 23 55 211 98 89 113 65 127 141 123 108 161 198 39 132 83 120 142 10 203 79 155 144 185 216 107 110 177 117 134 115 182 156 163 140 174 19 200 112 170 11 91 74 146 217 44 138 33 172 116 149 114 101 70 186 103 45 137 124 128 129 84 135 226 13 169 162 49 220 214 202 193 187 157 136 42 27 96 197 184 199 17 207 130 9 95 212 73 30 67 192 48 152 181 71 154 183 205 221 111 139 194 180 64 218 147 43 69 171 165 57 215 104 3 105 97 90 148 37 58 28 176 92 61 60 86 178 151 106 38 160 167 7 81 76 222 173 22 159 119 168 190 179 223 31 72 122 206 195 24 158 5 15 125 85 75 99 63 93 164 56 47 50 77 32 20 54 189 166 118 175 68 219 80 208 88 46 209 201 51 25 12 188 18 82 62 121 131 150 102 36 143 224 8 35 16 26 94 100 109 40 153 196 53 29 225 4 14 66 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 51 1 -0.36 10 0.18 11 0.12 12 -0.18 13 0.57 14 0.28 15 -0.15 17 -0.15 18 0.09 2 -0.57 20 -0.15 21 0.42 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 0.33 41 0.15 44 0.15 48 0.15 49 0.15 5 -0.18 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.18 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.2 8 -0.24 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 5 4 5 6 7 8 rings 6 18 19 20 23 24 26 rings 6 22 27 28 31 32 33 rings 6 25 29 30 34 35 36 rings 6 4 7 11 12 15 17 rings 36 0 0 0 0 0 0 0 1 1