4115974 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 17 16 16 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 18 18 19 20 21 22 22 23 23 24 24 25 26 26 27 27 28 16 17 20 25 10 13 15 19 14 15 38 17 18 19 17 21 11 14 29 12 30 31 13 32 33 34 35 36 37 16 39 40 23 24 20 21 22 25 41 26 42 27 43 44 28 45 28 46 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 10 4 11 14 29 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 -6.0892 -1.189 2.6836 2.6271 -1.1583 -0.2271 1.1503 -0.6417 1.0971 1.6053 1.9805 2.6202 3.3658 1.5103 -0.1642 -0.2773 -0.1162 -1.9608 0.1441 1.4734 1.9138 3.2646 -3.0265 -2.1506 3.8123 -4.3071 -3.4311 -4.5093 0.6729 1.1197 2.7195 1.8436 3.2714 4.3661 3.4648 2.4796 0.7737 1.9056 -0.8311 0.7005 3.8127 -2.8777 -1.3244 4.8188 -5.1378 -3.5731 0.5672 -0.4622 -2.7956 1.3294 2.4392 -2.0058 2.2109 -1.2105 -1.2966 2.337 3.2214 2.2243 1.3266 3.0867 1.9546 1.0126 -1.0225 -0.7801 -1.8056 -2.1052 -1.8474 -2.2153 -1.6616 0.5112 -2.7496 -1.2436 0.929 0.0516 1.8121 3.7353 3.9763 1.6507 2.6784 1.7184 0.3039 3.5213 3.8941 1.7498 1.5219 0.7342 -2.1038 -2.6725 1.2003 -3.1166 -1.9382 1.9404 -1.389 2.7489 -1.3804 -0.5936 1.5505 -2.0267 1.7139 0.1522 1.8492 -0.6792 -1.8556 -2.7888 -1.8244 0.6354 2.0888 3.2642 1.461 -0.2208 -0.8721 -0.4105 0.8572 1.0648 -0.1032 -0.6937 -0.0843 -0.4656 -1.056 -0.9421 -0.8954 -2.2922 -1.561 -3.3087 -3.5401 -1.6115 -2.1962 0.903 0.5648 2.2124 4.059 3.6674 1.9913 0.2662 -0.8026 -0.2275 -0.3715 -1.4283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003ECE0600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.5414 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.68 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 17403465560058146263 10305334 12 12688215385878790566 11112662 9 16444746279836715597 11578080 2 17171562953826289065 12035759 4 18059033738104569000 12156800 1 16915114918731818057 12166972 35 18339637824449927439 12422481 6 17903592472688897872 12539773 59 13536065169992306604 12633257 1 15648435944298254472 133893 2 18118148959608507948 14114207 22 17982696888620853584 14468879 13 17316494095188350236 15163728 17 17169565205322403645 15238133 3 17632303311958351425 17357779 13 17343475853094294515 18365409 1 17338712666103457497 18769570 83 17826781547627660656 20600515 1 17904175067263236135 20691752 17 16660638544920372599 229495 10 18045807803013417411 23419403 2 17550335789143291208 23559900 14 18263626443050276767 238 59 18189631590579752012 35225 105 17040974103866289596 44802255 64 17176053527356278908 469060 322 17900821544631321658 6669772 16 17628623456566762992 9925002 15 17770518451118653512 9981440 41 17607534818923802772 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 553.24 7.5 4.03 2.88 10.11 1.72 -1.69 -1.36 5.24 -4.8 0.96 -0.49 1.29 -0.95 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1161.205 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 25 99 105 103 8 178 111 73 106 1 183 114 139 175 64 169 135 39 164 55 71 185 126 193 112 110 30 147 170 141 130 159 128 113 174 132 15 179 187 137 74 3 123 167 180 151 192 134 119 156 148 45 89 153 50 154 115 157 94 120 121 67 108 76 146 42 162 47 104 21 144 93 79 19 57 124 5 116 98 101 189 13 163 38 28 172 66 81 107 117 152 40 51 125 109 188 56 131 7 22 59 72 31 4 68 149 85 133 173 60 82 171 122 34 20 97 29 58 63 181 35 36 69 10 77 24 158 142 70 100 49 44 37 184 145 127 90 155 182 41 129 12 26 62 186 87 168 78 52 102 165 177 92 143 11 80 161 23 9 18 61 118 6 166 138 48 65 83 140 46 95 33 14 136 27 150 160 17 96 91 190 191 75 16 43 88 84 176 53 86 32 54 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.18 10 0.28 13 0.28 14 0.3 15 0.57 16 0.29 17 0.65 18 0.12 19 0.71 2 -0.37 20 -0.05 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 -0.15 27 -0.15 28 0.18 3 -0.08 38 0.37 4 -0.56 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.73 8 -0.24 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 3 20 21 22 25 rings 5 4 10 11 12 13 rings 6 18 23 24 26 27 28 rings 6 8 9 17 19 20 21 rings 28 1 0 1 0 0 0 0 1 2