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0.1445 0.6377 1.8649 -2.7115 -2.341 -1.2419 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B7BF00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.5222 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.509 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17458918016044099695 10674148 151 18115873992873025558 10930396 42 13396628236421594526 11578080 2 18189343540198255608 12107698 1 18129941170351066701 12160290 23 16951403420155363811 12166972 35 16988268807672329923 12633046 712 18193867944636522010 12633257 1 17168976958407734645 13540713 4 18262529220128347490 13590594 115 18128819646752284664 13782708 43 18334869350343332099 14068700 675 16772942602199020326 15219462 58 18196116514455614872 15324884 4 18115318906941718578 15328829 1 16845290592614918444 15439362 3 18271517702322099188 15775530 1 17898581031653917706 1813 80 17703233915020122270 20511986 3 16916203568692893852 21033648 29 17967249823803078737 22223350 30 17894631482533646307 23559900 14 18413106160678347210 23569943 247 17982732965598365343 244849 19 18335994176122546674 3004659 81 16702300148276633780 3380486 77 17489596636267867374 3729539 64 17751924609850107947 437815 12 18269562650145710062 5265222 85 17169010944288970822 563151 40 17537733087580548668 563151 74 18056490666704910984 57527358 35 18201712999071687135 633830 44 18338218441196289565 6371380 46 18260548879290143915 6523845 18 18041004995279920875 9658208 31 17894632569365879235 9981440 41 17479992621026759880 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 714.49 13.41 4.56 2.73 2.72 2.39 -1.15 3.2 4.44 -9.18 -2.05 1.73 -1.96 5.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1532.665 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 389.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 120 171 122 103 191 33 110 43 167 168 137 64 39 169 131 57 31 136 42 172 147 116 159 108 138 128 127 53 98 170 173 72 35 117 144 99 61 70 84 114 153 32 132 129 115 5 105 27 37 21 44 67 74 30 125 95 151 145 100 162 142 121 71 54 184 89 11 146 80 96 143 23 134 41 119 124 149 85 118 75 164 46 83 29 161 94 91 20 182 106 56 104 203 187 158 92 101 45 185 10 62 9 13 68 34 36 97 90 76 202 102 166 66 1 157 73 148 140 19 17 196 51 40 60 22 194 141 183 180 111 123 126 26 14 133 24 160 77 135 155 50 109 201 192 175 198 15 7 49 93 130 8 69 174 12 197 28 193 16 18 58 47 152 79 163 81 55 82 59 88 190 65 107 199 165 52 4 195 179 3 154 113 181 112 156 150 6 87 200 178 86 189 139 78 38 48 186 188 176 177 25 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 12 0.34 15 0.28 17 0.28 18 0.28 2 -0.56 21 0.14 22 -0.28 23 0.45 24 0.56 26 -0.29 28 0.34 29 -0.14 3 -0.43 30 -0.14 31 0.54 32 0.66 34 0.06 36 0.66 37 0.06 4 -0.57 5 -0.43 58 0.15 6 -0.57 63 0.15 64 0.15 7 -0.57 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 35 hydrophobe 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 2 12 15 24 rings 5 9 10 12 14 15 rings 6 11 13 18 19 21 22 rings 6 18 22 26 29 30 31 rings 6 9 10 11 13 16 17 rings 37 9 4 5 0 0 0 0 1 6