7909617 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 8 8 8 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 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 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 23 24 25 25 25 26 26 27 27 28 24 28 10 14 7 10 33 9 14 36 7 8 29 30 31 32 11 12 10 17 15 34 16 35 14 20 21 19 38 19 39 24 37 22 23 25 42 22 40 23 41 43 44 26 45 46 47 27 48 28 49 50 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 9 5 10 17 24 37 1 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 -3.8187 -0.0262 0.9676 0.6566 -1.2316 2.9444 1.8386 3.4229 -1.3641 -0.1878 4.4757 2.8128 -0.106 -0.0676 4.9183 3.2554 -2.4806 -0.178 4.3081 0.7098 -0.9576 0.6738 -0.9937 -3.6874 -0.2151 -4.8464 -5.7477 -5.0753 2.5925 3.7907 1.533 2.1984 0.3993 4.9574 1.9933 -2.0507 -2.4855 5.7371 2.7792 1.3775 -1.5834 4.6515 1.3151 -1.6543 -0.0001 -1.2049 0.5247 -5.0286 -6.7607 -5.3362 0.2702 2.5118 -0.0216 2.7428 0.159 3.3001 3.5273 1.8697 1.5133 2.2951 1.4614 0.9558 -1.9937 -0.5275 0.1392 -0.3665 2.2058 -4.7463 -0.7747 -2.8435 -2.5204 -4.2198 -3.8966 1.6127 -6.2176 2.2589 1.2484 0.0567 3.5918 3.9622 4.5792 3.2981 2.5851 2.1636 1.2596 -0.3509 3.2853 -0.1791 -1.0784 -2.4521 -1.8939 -1.8046 -4.8715 -4.2945 -6.7732 -6.5374 -6.4934 3.3244 1.3729 -0.9754 0.374 -2.2669 -1.1571 -0.0661 -0.4232 0.6871 -0.3407 0.7303 -0.5629 -1.0678 -0.0885 1.5894 -0.4918 -0.7308 -0.0484 1.6298 -0.2725 -0.0441 0.8109 -1.239 0.4793 -1.0151 0.7031 0.2113 0.1957 0.5735 0.9852 0.8454 1.6854 0.4646 -0.3299 -1.3503 0.9041 -0.7636 2.2352 -0.1106 -0.41 -0.6869 2.2975 -2.0021 1.1078 0.8412 -1.6027 1.469 -0.7234 0.5388 0.9537 0.548 1.3397 1.0285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0078B0F100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.1727 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18194381493644425410 10316853 100 18339655498313982511 11115154 58 16979237655797249207 11513181 2 18058171798583122102 11719270 70 18409450302413201285 12788726 201 17768511034960077711 12839892 36 18410013265035350753 13140716 1 18411704318092648069 13692114 37 18267312104921930659 14866123 147 18339355374621284714 150020 26 17762308363687474442 16110190 28 18336815477613720216 16728300 4 17390202859976843050 17818456 19 17977949317133591487 19930381 70 18122623847300214594 20028762 73 18271518775921258471 20739085 24 18334863783453793013 22956985 138 17902794054910817867 23559900 14 17541381233223413351 345986 75 17110699719350984874 42626532 9 16322027115729226883 4616759 239 16102183051031195115 6442390 28 18411982446867705522 653340 110 17621029194099362280 79837 15 18268713990420184515 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 9.02 7.18 1.33 5.6 12.78 -0.15 -8.47 4.35 -0.15 -0.68 -0.39 -0.27 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1180.829 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 64 108 35 93 45 67 49 38 87 109 68 12 19 75 59 104 61 29 98 83 21 66 42 96 17 80 40 36 55 112 14 20 11 86 101 48 77 94 41 22 111 97 56 7 39 3 106 34 100 90 88 79 27 78 81 54 25 76 50 63 31 58 82 91 73 105 10 89 57 62 102 6 23 33 70 32 28 46 92 13 71 26 16 99 69 60 30 37 2 65 9 24 74 95 84 4 72 53 85 110 43 15 5 107 18 47 51 52 103 44 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.28 10 0.62 11 -0.15 12 -0.15 13 0.09 14 0.54 15 -0.15 16 -0.15 17 -0.11 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 0.14 26 -0.15 27 -0.15 28 -0.01 3 -0.57 33 0.37 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 6 0.14 7 0.3 8 -0.14 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 24 26 27 28 rings 6 13 18 20 21 22 23 rings 6 8 11 12 15 16 19 rings 28 0 0 0 1 1 0 0 1 4