45527906 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 8 8 8 9 9 10 11 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 21 21 23 23 24 24 25 25 26 26 28 28 28 9 13 10 14 7 12 22 27 28 20 22 41 16 11 12 15 10 11 18 29 19 14 30 31 32 33 18 34 17 19 22 35 36 37 38 21 39 40 23 24 25 42 26 43 27 44 27 45 46 47 48 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 2 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 1 1 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 4.8228 7.0504 2.1461 -1.9338 -6.3523 -3.5248 0.8957 3.4268 4.7601 5.8361 3.5595 2.1837 5.9421 7.1923 4.4925 0.2163 -1.1716 5.6979 0.9792 -4.6879 -5.1306 -2.2297 -5.8017 -4.8701 -6.2125 -5.2809 -5.9522 -6.0536 2.7385 5.7119 6.0694 7.3987 8.0591 4.4231 -1.3151 -1.3811 6.526 0.6861 -4.4707 -5.4899 -3.6704 -6.01 -4.3465 -6.7348 -5.0458 -4.9733 -6.5641 -6.4437 2.5622 1.2593 -2.6827 -1.7207 3.3597 -2.3086 -3.2375 -0.7134 1.2774 0.6499 0.5906 -1.4231 3.2735 2.4189 -1.3303 -2.2872 -2.5347 -0.6491 -1.1223 -1.9979 -0.5749 -2.1407 -0.1964 0.3689 1.1258 1.6911 2.0695 4.2725 1.0927 3.5625 4.1865 2.0948 2.9807 -2.3432 -3.5973 -1.9776 -1.1397 -0.2042 -2.2083 -2.6806 -2.648 -0.923 0.0873 1.4148 2.3723 4.3878 3.995 5.2509 0.7632 -0.5214 -0.3299 -1.1644 0.3096 0.4207 -0.0862 -0.0049 0.2906 -0.342 0.4729 0.1749 0.2278 0.3035 -0.6609 0.5621 0.9846 -0.8317 0.7538 -0.3768 -0.1943 -0.0487 0.9685 -1.1879 1.1377 -1.0187 0.144 -0.7458 0.9793 -0.8052 0.8178 1.331 -0.0583 -1.0494 1.2186 1.9066 -1.3361 1.2418 -1.4306 -0.0738 1.3672 1.7494 -2.0977 2.0456 -1.8293 -0.8843 -1.6743 -0.4469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02B6B36200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7829 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.791 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 17203059499644428166 10625338 131 18409725136679805320 10883706 163 18040991903545130061 10930396 42 16370727007812967037 11135609 201 18334295379688211955 11393246 34 9655582898508485339 12013929 29 18342743979306280584 12857493 111 17982174418660921846 13690498 29 17344901048151360479 13782708 43 9367353626168760326 13944108 23 18126284134178068680 14202776 33 17988073517539728591 14347329 18 18411129272946689651 14394314 77 18340774745987403609 14556957 393 16558487351773611848 14790565 3 18337954600817102591 15183329 4 17346605183261542795 15289351 153 18336817663656952730 15604295 49 18052535762916448496 15684393 108 12390929298980388793 15980000 95 17183901368234603891 19438510 23 18114181934424434667 20058555 10 18410856555767244241 20691028 202 18334296431770290397 20775438 99 12463277155735107986 21033648 29 18115311202171419858 21223535 225 18342733048724788732 21424621 283 18261112988916923034 21585482 111 18335421218658650501 21774942 28 18341889706553592040 21781051 124 11963379714774375768 23191077 185 18339347635159354315 23569914 152 17555187856784717766 23569914 2 17413263088501738137 2748736 6 18410283722682325897 2838139 119 18411978057290089215 3418910 222 17463703334891559583 3918712 181 18261661602855130941 392239 28 15213309642360470391 393628 179 18198043966918868416 4144715 1 18261121815143775330 437795 171 17972028146550285821 5104073 3 17821441365691744186 636775 72 18266176313346650816 636783 210 17898840255683079037 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.92 22.6 4.64 1.01 2.26 2.81 -0.03 23.78 -0.82 -3.02 0.01 -0.77 0.03 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1170.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.5 Conformer RMSD 7 2010.05.05 1 Diverse Conformer ID List 6 2012.02.08 1 61 47 88 72 105 20 101 107 80 58 53 48 8 22 30 106 83 65 119 13 116 49 16 33 90 93 129 108 70 24 133 99 120 51 79 54 95 5 12 89 81 131 110 130 15 124 60 29 44 62 87 63 17 85 14 7 104 126 67 56 102 111 136 135 36 92 98 11 132 4 71 103 26 9 114 76 64 38 57 40 59 37 113 96 25 121 117 43 84 122 128 23 123 91 18 66 125 10 32 21 35 69 134 45 82 74 100 31 3 28 94 2 112 19 52 137 39 109 127 27 41 97 34 115 73 6 118 86 50 78 55 42 75 46 68 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 0.08 11 -0.15 12 0.09 13 0.28 14 0.28 15 -0.15 16 0.11 17 0.24 18 -0.15 19 -0.15 2 -0.36 20 0.44 21 -0.14 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 29 0.15 3 -0.02 34 0.15 37 0.15 38 0.15 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.73 7 -0.41 8 0.05 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 7 12 16 19 rings 6 1 2 9 10 13 14 rings 6 21 23 24 25 26 27 rings 6 8 9 10 11 15 18 rings 28 0 0 0 0 0 0 0 1 2