56639539 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 16 8 8 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 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 22 23 23 24 24 26 26 27 27 28 28 29 21 23 16 25 7 9 13 12 16 45 20 25 52 8 12 30 10 31 32 11 33 34 11 35 36 37 38 39 40 14 41 42 15 43 44 46 47 48 17 18 19 20 49 22 50 21 22 51 24 27 25 26 28 53 29 54 29 55 56 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 7 4 8 12 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 51 52 53 54 55 56 -4.2238 1.5042 -5.0487 5.8364 2.2696 -3.1236 4.4358 4.3847 6.7059 5.2758 6.6922 3.6593 5.966 7.2004 7.3463 1.2688 -0.0792 -0.9857 -0.4667 -2.3003 -2.6757 -1.753 -5.3244 -5.3508 -4.4993 -6.2637 -6.2096 -7.134 -7.107 3.9163 3.3608 4.7278 6.4078 7.7448 4.8688 5.2927 7.1616 7.2941 4.0647 3.695 5.9952 5.0977 7.1312 8.1146 2.0473 7.4536 6.475 8.2334 -0.678 0.1919 -2.022 -2.6189 -6.3032 -6.2112 -7.8333 -7.7854 1.874 -1.4585 -1.987 -0.2119 0.7302 -1.0889 0.2246 1.4972 0.818 2.6103 2.0951 0.4209 -1.4749 -2.2346 -3.5655 -0.2416 0.2285 -0.596 1.5022 -0.17 1.1312 1.9558 0.7269 -0.628 -1.2364 -1.4856 1.2099 -0.9971 0.3513 -0.5513 1.8674 1.2433 1.0526 0.474 2.9964 3.4495 1.8964 2.8682 1.2403 -0.4844 -1.3237 -2.1158 -2.42 -1.6558 1.7092 -3.417 -4.2048 -4.0964 -1.5928 2.1718 2.9691 -1.8063 -2.5432 2.2616 -1.6679 0.7367 -0.7452 0.6722 -2.1568 -0.2222 0.6823 -1.3175 -0.38 -1.2469 0.3572 -0.7038 -0.4831 0.9315 0.4989 0.0196 0.741 0.5673 0.2909 -0.3747 0.6868 -0.6305 -0.2677 0.3983 0.035 -0.3016 -1.3476 0.3338 1.0104 1.3071 1.6454 -0.9603 -1.3664 -2.2597 1.3868 0.4028 0.2376 -1.4084 -1.4552 0.0078 1.5327 1.5466 1.5855 0.2952 -1.0594 0.1881 0.5383 1.8202 0.5665 0.3814 -0.6878 1.2316 0.6906 -1.8341 0.083 1.2893 1.7973 2.4009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360403300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.9352 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18343867735749330245 10595046 47 18412824712062595780 11524674 6 15913326914291680325 11991303 11 15575010488970474106 12166972 35 18040720260001695804 12236239 1 18409167709938171060 13533116 47 18409727375080056048 1361 4 18338233872945842542 14675020 138 15769772417512651390 14849402 71 18264496267826945933 14856354 85 17846502578032541053 15183329 4 17632579365821534653 15419008 47 15430031093497867741 15461852 350 12829213273663557217 15716309 27 18410857663952819537 1577012 14 18341893013346035764 17093844 174 13973957702121352495 18335252 98 18261397788419489936 20157964 124 18260830436799992172 21267235 1 18409170974418887968 23035841 295 18202846552304315033 23081809 10 18272645787723223774 23522609 53 18128559195677593377 2747138 104 17022911154994233021 3004659 81 18202005409372704294 34797466 226 16443072724761142342 4073 2 18042126617399577202 4149490 64 18260829328714118362 4258327 124 16516548736091202988 4325135 7 17386006204434514889 44317340 157 18410008866730915940 999808 66 18187373155674701539 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.97 24.42 2.72 1.29 12.27 0.92 0.25 7.91 -3.35 5.09 0.18 -1.91 0.27 -2.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.26 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 78 4 47 44 11 130 59 107 105 87 60 19 141 128 69 21 77 100 101 75 126 147 38 76 16 140 28 114 72 129 43 53 50 61 88 94 132 20 138 84 120 26 48 112 12 9 115 133 56 93 41 85 99 42 118 37 5 23 117 123 82 74 125 46 8 145 79 139 40 36 52 137 89 97 39 54 17 96 6 15 7 35 143 83 62 113 13 109 67 64 98 95 3 110 134 33 102 22 142 25 34 91 45 63 90 27 146 31 2 58 127 49 131 24 32 103 57 111 144 119 104 65 29 81 80 18 70 122 10 106 30 92 73 66 108 14 71 116 51 121 55 135 68 124 136 86 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 12 0.3 13 0.27 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.12 21 0.1 22 -0.15 23 0.1 24 0.09 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 45 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 17 18 19 20 21 22 rings 6 23 24 26 27 28 29 rings 6 4 7 8 9 10 11 rings 7 1 6 20 21 23 24 25 rings 29 1 0 1 0 0 0 0 1 4