49749378 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 35 16 16 8 8 8 7 7 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 2 2 2 2 3 3 4 7 7 7 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 18 19 20 20 20 21 22 22 23 23 24 5 6 8 21 21 24 13 10 13 14 17 39 10 11 25 26 27 28 12 29 30 13 31 32 15 16 18 20 17 33 19 19 34 35 36 37 38 22 23 40 24 41 1 2 2 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 1 2 1 1 2 1 1 1 1 1 2 1 1 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 -2.2371 -3.4444 -2.841 4.0966 -3.7633 -4.3934 2.5168 -1.8983 3.3496 2.1938 4.5679 4.9414 3.8086 1.4157 1.4527 0.3074 -0.7639 0.3815 -0.7269 2.6267 -3.1277 -3.0622 -2.7726 -2.6278 3.5667 3.0773 1.3476 1.877 4.3564 5.4037 5.7659 5.2964 0.274 0.4003 -1.5306 2.3272 3.0508 3.3997 -1.7074 -3.2129 -2.6767 4.5636 -1.1763 1.6917 -1.501 -2.183 -0.882 0.163 -1.5252 2.53 1.5912 2.0852 0.6859 -0.3234 -0.7467 -1.6614 -0.7012 -1.5701 -2.5306 -2.485 -1.7321 0.329 0.645 2.024 2.7094 2.5219 3.556 1.8394 1.7363 2.1024 2.7698 0.3234 0.6959 0.0006 -3.255 -3.1956 -2.135 -0.744 -2.3918 -1.0488 -0.0763 2.4804 0.3352 -0.7754 -0.8962 -0.6775 0.2197 -1.832 -0.1765 -1.4505 -0.0321 -0.3349 -0.8105 -0.3723 -0.4465 0.0543 1.1069 -0.7914 -0.5847 1.3134 0.4678 2.029 0.1003 1.4394 1.6503 0.4642 1.043 -0.3022 0.317 -1.3751 -1.8864 -0.6296 -0.9971 0.6655 -1.6213 2.1234 0.6327 3.0039 2.2342 1.6251 -2.3427 2.2322 2.6277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F71D8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.8479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18121786290381758032 10498660 4 18411130351231633981 10670039 82 18339938107621521892 10871710 139 18412548721521706269 12633257 1 17319013832363168273 12788726 201 18411693322406391961 13583140 156 17678183693864242145 14117953 113 17114094465828969444 14123250 116 18412268358340008673 14251751 93 18340492170627808328 14251757 17 17558574425258854916 14787075 74 17829890193849940487 14955137 171 17754452353566327330 14957384 54 18048881792785038345 192875 21 18192122959622245019 19930381 70 16539610150142576384 20510252 161 17683245024970332346 20621476 13 16678658135856359557 21095088 737 18336543918993523273 21864079 5 18336548209481151192 22907989 373 18129930192704607357 23558518 356 18335713748922547228 35225 105 16445038754103638824 392239 28 18117016565885252835 469060 322 17024315330264138523 474 4 18042122223215302284 5048184 11 18196656194265930393 5895379 119 18271518694406180202 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 479.98 9.01 4.31 1.49 5.14 3.68 0.33 3.31 -1.76 -2.29 0.83 -0.67 -0.51 -2.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 981.237 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 281.2 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 52 111 180 127 36 76 161 116 119 173 165 123 179 172 163 115 174 69 178 175 93 106 141 162 105 125 147 88 169 108 122 23 170 85 148 134 177 91 103 48 129 94 149 3 99 151 34 87 109 46 137 121 96 77 156 61 136 155 139 132 47 80 9 42 130 90 171 92 176 158 114 78 143 18 33 82 55 16 150 60 131 64 39 133 102 153 126 56 28 19 53 117 100 63 135 10 95 160 5 118 112 144 79 41 72 145 168 146 2 157 24 154 68 57 71 11 104 17 15 152 120 29 167 86 73 6 27 31 58 84 26 164 30 166 89 4 21 124 140 101 40 35 81 20 75 159 43 59 7 25 65 22 142 98 49 51 110 128 83 70 54 32 14 138 107 113 62 38 67 66 50 45 13 12 74 97 37 44 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.06 10 0.3 12 0.06 13 0.57 14 0.12 15 -0.14 16 -0.15 17 0.2 18 -0.15 19 -0.15 2 1.5 20 0.14 21 -0.02 22 -0.15 23 -0.15 24 0.1 3 -0.08 33 0.15 34 0.15 35 0.15 39 0.42 4 -0.57 40 0.15 41 0.15 5 -0.65 6 -0.65 7 -0.48 8 -0.76 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 3 21 22 23 24 rings 6 14 15 16 17 18 19 rings 6 7 9 10 11 12 13 rings 24 0 0 0 0 0 0 0 1 2