2810699 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 9 8 8 8 8 7 7 7 7 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 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 29 29 29 28 14 15 16 27 29 10 11 15 12 14 37 15 17 38 16 18 39 13 14 30 12 31 32 33 34 16 35 36 19 20 21 22 25 40 26 41 23 42 24 43 27 44 27 45 28 46 28 47 48 49 50 1 2 2 2 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 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 10 6 13 14 30 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 47 48 49 50 -4.0765 5.3862 0.9001 0.5381 -4.7741 2.5926 5.3773 0.7824 0.5955 3.2183 3.2924 4.6996 2.6563 4.7511 1.3774 1.1414 -0.4614 -0.7747 -1.2006 -0.9362 -1.1287 -1.7324 -2.4793 -3.0829 -2.4235 -2.159 -3.4564 -2.9027 -5.7202 3.0152 3.2941 2.7799 5.2833 4.6992 2.9933 3.0386 6.391 1.2388 1.2386 -0.9037 -0.3668 -0.3755 -1.5228 -2.7642 -3.7903 -3.0032 -2.5326 -6.7175 -5.656 -5.6313 4.0822 0.0086 0.6748 -0.4396 -2.6789 0.0818 -0.1904 1.417 -1.8103 0.0647 -0.6752 -0.141 -1.0848 -0.0278 0.7328 -1.0565 2.0976 -2.0323 2.1936 2.6679 -2.8178 -1.4594 -3.0366 -1.6781 2.8646 3.339 -2.4667 3.4373 -2.0665 1.0185 -1.7289 -0.6088 -0.7283 0.9049 -2.0535 -1.0321 -0.2492 1.4225 -2.2595 1.7891 2.5978 -3.2652 -0.8377 -3.6512 -1.2049 2.9436 3.7847 -2.3411 -0.9737 -2.4511 -0.0153 -1.6631 2.1909 -2.3989 0.5897 0.7245 0.608 -0.0065 -0.4921 -0.6118 1.7596 1.8833 -1.451 -0.6059 1.0552 -1.5271 -0.0091 -0.2164 1.1669 -1.1873 0.8679 -1.0367 1.1397 -0.7647 1.1648 -1.1893 0.3235 -0.0134 -0.2852 -1.108 1.4572 2.7235 2.5984 2.209 -1.0598 -2.4782 0.6122 -0.9096 0.1559 2.1227 -2.1103 1.5105 -1.8944 1.9893 -1.4374 2.0799 -2.1064 0.0739 -0.2458 -1.3069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AE34B00000024 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.5919 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18413107268547781411 10688039 33 18338519750099864459 11421498 54 18113613512445671658 11578080 2 17772219468969069204 11582403 64 15072525780926562181 11646440 116 18339931519289207051 12156800 1 18124631684508459029 12166972 35 17823697667322004743 12293681 4 18263087763461413467 12422481 6 18129682862453798811 12597179 24 18127970797889104524 12788726 201 18334861653270690402 13149001 5 17481730566884972662 13165053 103 16195679104071957414 13726171 33 18341624724146478832 14363568 33 17618515710444146489 17138139 8 17766511908663273557 17357779 13 18201716292699809535 20600515 1 18115307929010636951 21285901 2 18202014247408370223 21360443 126 18337951178456759421 21641784 216 18191608499649409244 21860390 5 17835797869931274839 22182313 1 17632293467798356490 23419403 2 17201945664115668398 23559900 14 17759239987923716283 238 59 17402907622130021209 24893989 43 14656652206411505681 3027735 51 18341047437069685075 3052486 1 18334864883312742317 35225 105 18123156096727131837 4058900 60 17692259534096289945 4340502 62 18055349133217915181 469060 322 18334587828094853657 5283268 108 18341055232514026075 58260988 393 18334571395713632904 7226269 152 18334575767768975951 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.13 9.6 4.65 1.83 4.74 3.56 -0.01 -3.73 0.57 -8.82 0.3 1.51 -0.04 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1166.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 36 83 125 16 26 132 33 2 138 46 15 161 111 105 19 61 73 52 94 97 151 25 139 100 109 85 98 141 62 76 17 114 79 84 113 24 58 63 23 160 75 5 71 147 29 55 50 99 131 45 117 135 153 93 27 72 107 91 122 53 74 48 152 28 81 101 146 121 3 110 124 80 10 108 127 154 70 78 148 119 106 116 96 21 86 126 87 142 69 43 150 35 66 38 4 140 145 56 68 6 57 41 34 1 67 9 103 65 39 157 92 128 30 149 115 156 60 123 14 89 143 136 90 134 158 112 31 102 95 37 18 13 155 144 32 54 11 130 120 51 159 77 137 118 82 104 129 47 59 20 133 64 44 12 42 49 88 40 8 7 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.19 10 0.36 11 0.3 12 0.3 13 0.06 14 0.57 15 0.69 16 0.57 17 0.12 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.19 29 0.28 3 -0.57 37 0.37 38 0.37 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.66 7 -0.73 8 -0.55 9 -0.55 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 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 1 9 donor 6 17 19 20 25 26 28 rings 6 18 21 22 23 24 27 rings 6 6 7 10 11 12 14 rings 29 1 0 1 0 0 0 0 1 8