439184 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 15 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 8 10 10 10 11 11 12 12 13 14 14 2 7 8 9 12 10 21 11 22 13 14 23 24 25 11 12 15 13 16 17 18 14 19 20 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 3 11 12 15 1 1 11 4 13 10 16 2 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 -3.0316 -1.7689 -0.0227 1.6626 2.6535 3.369 -3.1885 -2.4232 -4.2745 0.4879 1.8357 -0.5539 2.4576 2.7971 0.5985 2.5381 -0.2165 -0.7559 1.8876 3.5044 -0.8784 2.5461 4.2217 -3.9411 -3.0257 -0.504 0.2246 2.3464 1.8516 -0.5973 -2.3009 0.2641 -1.9414 -0.5639 1.0402 1.1519 0.3189 -0.2111 -1.0791 0.5356 1.7348 -0.6881 0.881 -1.3143 -0.5552 2.2349 2.0093 -2.0951 0.0326 -2.6218 0.0376 -0.6587 -1.0554 1.1702 1.394 -0.5347 1.4519 0.4605 -0.8015 -0.7746 -0.0535 0.0785 0.2412 -0.9554 -1.7402 -0.6597 0.3394 0.9959 -1.5114 -1.6039 -1.5042 1.5448 -0.1148 2.0367 0.8296 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B39000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -18.1482 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.884 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10751810 167 16443063881244131693 12006461 19 18201444627539484422 12932764 1 17748826349602073411 13296908 3 17822008757004494705 13533116 47 18202003261546573803 13571099 22 18408602595626843485 14252887 29 18408887360295262848 15501101 241 18341612633322410140 19766037 51 17458637700128095953 20279233 1 17604422011400803009 20281407 28 18409451345341090164 20339313 130 18187941593805133269 20645477 70 18334287712648939495 20711985 344 17897725357919841396 20871998 22 18410289182002484028 21524375 3 16526393968816866925 230 275 11959739265132148944 23557571 272 17458894964738520340 3248919 1 18272373126362159179 449060 23 18336551525364741114 6333272 397 12103557623781194295 7364860 26 18192719070564855060 74978 22 18187932845394263357 81228 2 17968933068135098005 94968 8 18333454244127748750 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 245.01 6.49 2.03 1.18 4.22 0 -0.24 -3.55 -0.13 -1.26 0.28 -0.08 0.17 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 456.972 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 153.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 135 8 114 7 148 52 173 18 131 147 151 58 149 9 75 160 95 184 157 170 62 37 169 118 143 101 153 2 126 142 25 74 141 67 99 181 196 124 48 65 119 136 180 40 91 81 26 156 13 72 144 17 138 3 174 80 108 185 122 88 120 167 6 5 158 159 38 39 60 10 47 44 84 20 172 150 53 23 66 54 164 29 19 137 32 24 64 162 92 59 34 192 93 14 22 176 177 129 105 82 168 191 112 28 33 183 161 85 43 90 139 155 35 106 100 96 55 187 89 98 128 77 83 145 186 195 86 50 41 49 190 51 31 56 179 11 12 146 110 171 21 163 102 78 79 175 123 104 113 42 73 193 178 4 189 16 94 130 107 70 125 15 117 63 30 182 154 27 109 121 134 61 140 36 194 69 127 188 133 103 46 45 152 71 57 111 97 165 76 166 116 132 68 87 115 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 1.51 10 0.28 11 0.34 12 0.28 13 0.45 14 0.34 2 -0.55 21 0.4 22 0.4 23 0.4 24 0.5 25 0.5 3 -0.68 4 -0.68 5 -0.57 6 -0.68 7 -0.77 8 -0.77 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 14 2 2 0 0 0 0 0 1 8