65559 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 53 53 8 8 8 8 7 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 2 3 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 15 17 17 18 18 19 19 20 21 21 14 20 13 17 16 34 16 22 35 9 29 30 9 10 23 24 16 25 11 12 14 26 15 27 14 15 28 18 19 20 31 21 32 22 22 33 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 9 7 8 16 25 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 -0.2487 2.9371 1.638 -3.1088 -5.3203 5.5019 -5.1056 -3.6771 -3.9787 -2.259 -1.9684 -1.2736 0.345 -0.6576 0.0369 -4.2152 2.6014 2.3572 3.785 3.328 4.7556 4.5271 -3.8374 -4.3775 -3.1254 -2.7593 -1.5035 0.8017 -4.9141 -5.9213 1.4321 3.9637 5.6845 -3.3087 6.2533 -2.2562 3.2664 -1.8968 1.5944 1.1599 1.9738 1.4135 -0.5018 0.9852 -0.8765 -1.2889 -0.8019 -1.5655 -1.6358 -1.1487 1.2475 -0.9182 0.359 -1.2405 1.3457 -0.2539 1.0393 -0.7659 -1.1333 1.6033 -1.3457 -0.4785 -1.0987 1.2655 0.8402 0.5968 -2.2465 -0.5087 1.7535 1.5661 -2.8504 -1.0648 -0.2085 -1.3284 -1.1532 0.4913 1.6424 1.079 0.8519 0.7212 -0.5694 1.6928 0.0701 -0.8972 1.3651 -0.6282 -0.0393 -0.5127 0.6012 -0.34 0.7738 0.3034 2.1339 0.5151 1.1577 -1.3131 2.704 2.1358 2.6327 1.429 -1.0305 0.9687 1.2771 -2.2755 0.9551 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001001700000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.4984 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.88 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17274830181160718146 105312 117 17775291589866018926 11640471 11 18129107886771445578 12403259 118 18410292557472401546 12596602 18 14201411494283428580 12633257 1 16950561159772288368 12670546 177 14620787206432823682 12788726 201 17842542222163324246 12892183 10 17386859480785783562 13103583 49 12973894663236401557 13149001 5 16342558717018207211 13402501 40 18040709230298936821 13544653 18 9007052465902316099 13583140 156 18041000605380713667 14178342 30 16443643362506194243 14251764 38 18334017176896493997 14576447 43 10015597086345542432 15163728 17 17845113838378958797 15188451 53 15357988914455962137 15209294 21 17240482473054207795 15238133 3 17894918442916679900 15295992 7 17894635872137558024 1813 80 13479141172173643102 200 152 9079115570272599350 20715895 44 18268995284881856833 20871999 31 15913044356645866327 21033648 29 17023181566409125877 21033650 10 15912789218297618152 21475661 188 18040429980020001885 21713013 43 11959741451481532202 21860390 5 18337961095039795948 21864079 5 18191593166879763036 22907989 373 17844800593840623871 23227448 37 18334013929974382487 235170 7 13758074060794411161 23559900 14 18269845215992184882 2838139 119 18338791226329666429 351380 180 18186799162764178197 4259306 186 10159696872030306665 4409770 3 15103280014303614271 465052 167 11530776902668126657 474 4 18335140916391932730 5081480 168 17555757420349114021 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.16 10.88 3.02 1.95 1.05 1.11 0.97 8.58 -2.12 -1.17 1.82 1.14 -0.78 -0.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 913.983 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 265.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 64 147 102 144 105 43 110 49 15 106 26 66 17 28 62 81 69 10 148 146 73 76 128 104 101 65 91 37 39 79 113 112 75 14 94 126 47 98 27 119 114 70 32 20 24 54 78 103 71 107 124 18 100 63 149 88 68 90 131 53 45 21 82 51 77 44 1 92 31 86 40 36 125 80 109 93 143 129 150 61 127 33 145 38 74 9 30 13 87 118 35 56 141 140 55 5 151 111 99 83 11 19 97 34 89 22 72 25 46 16 96 2 29 135 138 116 85 48 42 7 12 117 8 57 137 41 142 60 50 84 59 6 132 130 23 123 120 3 52 136 108 95 115 122 67 133 58 139 134 121 152 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.08 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 0.08 15 -0.15 16 0.66 17 0.08 18 -0.15 19 -0.15 2 -0.08 20 0.08 21 -0.15 22 0.08 26 0.15 27 0.15 28 0.15 29 0.36 3 -0.17 30 0.36 31 0.15 32 0.15 33 0.15 34 0.5 35 0.45 4 -0.65 5 -0.57 6 -0.53 7 -0.99 8 0.14 9 0.33 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 11 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 4 5 16 anion 6 10 11 12 13 14 15 rings 6 17 18 19 20 21 22 rings 22 1 0 1 0 0 0 0 1 3