69622986 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 51 52 53 54 55 56 57 58 9 9 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 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 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 30 31 32 33 33 34 29 30 11 14 16 11 13 14 10 16 36 15 18 44 31 34 11 12 35 37 38 39 20 21 15 40 41 17 19 42 43 22 45 46 25 26 23 47 24 48 28 31 27 49 27 50 30 51 29 52 53 33 54 32 32 55 56 34 57 58 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 10 7 12 11 35 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 3.5423 3.4379 -2.1158 -1.3816 -1.5752 -2.4423 -2.3623 1.061 5.3221 -3.3004 -2.5746 -4.497 -3.4823 -1.337 -0.0479 -1.5665 -0.6682 2.3382 0.7987 -3.1756 -4.791 3.4994 -4.1778 -5.7931 1.4515 1.505 -5.4866 3.8329 2.8639 2.8105 4.2685 3.5167 4.9103 5.6163 -3.6544 -2.233 -5.0236 -5.2088 -4.1907 -0.0219 -0.0077 -0.9374 -0.8698 1.0262 2.3932 2.442 -2.1609 -5.0421 -3.9393 -6.8115 0.9124 1.0067 -6.2668 3.2617 4.0575 4.5745 5.1887 6.4649 2.4048 3.2141 0.0577 -3.1627 1.8441 -1.0925 2.302 -2.03 -3.7504 1.2134 0.0156 1.5826 -1.3423 -1.9669 -1.3335 2.5299 3.7372 -1.4724 3.4092 -1.3476 -1.578 -2.171 -1.5885 -1.819 3.4637 3.0513 -1.8242 -1.916 2.7482 3.1607 -3.0887 2.8029 -2.5772 -3.4767 1.0354 2.8749 2.4471 0.756 1.8505 -0.2725 -1.4427 4.4669 4.2422 -3.0183 -0.4065 -1.537 -1.1609 -1.5922 -1.5916 -2.0057 3.7396 3.0023 -2.0122 -1.204 -3.3323 2.5663 -2.3938 -4.0181 -2.0015 2.6631 -2.6887 -0.4352 1.2844 -0.6826 -0.8518 -0.594 -0.5285 -0.9311 -1.5448 -1.7954 0.2931 -0.7334 -1.2342 0.2653 0.0767 -1.0164 0.1664 1.6538 -0.1278 -0.3604 2.5936 0.8119 1.398 -0.982 2.1727 0.9651 -0.8989 1.481 -1.0576 0.3325 1.5447 0.7622 0.0847 -1.6807 -1.3762 -1.8736 -2.8133 -0.9644 -2.3231 0.8512 -0.8758 -0.8458 -0.7616 -2.1072 1.9957 -1.185 3.6531 0.4841 2.3002 -1.9465 2.9044 1.5546 -2.0943 0.3972 2.5761 1.1671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04265CCA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.9186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10079526 1005 17756151446612582824 11828422 8 13611185797514734139 12422481 6 17988370260586651107 13383661 66 12543846059939888121 14114211 68 17826823591437120108 14114211 80 17545342116351598612 150020 26 18336822086951034324 20721686 56 18339909451351113826 20775530 9 18411420609600971020 22223350 30 17607556758266195883 23559900 14 17313110786789497999 469060 322 18197234567499672715 57091435 65 18341608278457583056 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 647.62 12.08 6.35 2.2 0.16 3.18 0.55 -12.33 3.58 7.98 1.24 -1.08 0.27 2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1377.131 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 61 10 8 97 79 45 123 139 24 40 147 3 92 71 85 135 9 95 39 90 50 142 63 16 53 105 84 59 149 34 143 119 106 121 96 145 126 133 55 65 83 69 80 6 98 54 33 76 113 144 14 127 38 141 88 4 74 15 150 146 46 42 72 89 62 70 134 75 99 114 68 28 2 116 31 137 122 56 128 110 77 93 23 36 111 18 20 120 91 130 22 41 101 78 94 57 112 26 82 108 109 87 32 81 12 43 58 138 51 73 125 13 107 67 129 25 52 5 118 148 35 136 102 131 115 49 100 30 48 103 47 64 104 11 21 37 27 117 66 44 19 124 29 140 132 60 7 17 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.19 10 0.36 11 0.57 13 0.12 14 0.57 15 0.33 16 0.57 17 0.2 18 0.41 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.57 30 0.19 31 0.16 32 -0.15 33 -0.15 34 0.16 36 0.37 4 -0.57 44 0.36 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.24 7 -0.73 8 -0.9 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 1 8 donor 1 9 acceptor 6 13 20 21 23 24 27 rings 6 19 25 26 29 30 32 rings 6 9 22 28 31 33 34 rings 34 1 1 0 0 0 0 0 1 2