8713252 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 16 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 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 5 6 6 7 7 7 7 8 9 9 9 10 10 10 13 13 14 14 15 15 16 17 18 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 11 16 17 25 18 26 12 10 12 31 8 11 8 12 27 28 16 11 14 15 13 29 30 20 21 17 32 19 33 34 18 19 35 22 36 23 37 24 38 24 39 40 41 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 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 0.7254 4.9186 4.519 -4.0808 -3.7018 -0.9303 -3.1389 -1.6697 1.4231 -4.1694 0.3445 -3.6973 -3.0654 2.6661 1.2227 -0.9479 3.709 3.5086 2.2655 -2.8015 -2.3036 -1.776 -1.2779 -1.014 5.0405 4.2315 -3.6222 -3.4383 -4.9828 -4.5981 -3.3369 2.8027 0.2642 -1.3079 2.0378 -3.3882 -2.4972 -1.5703 -0.6829 -0.2143 4.3876 4.8984 6.0693 5.1453 3.4581 3.9877 -3.5621 -0.7036 1.8263 -1.235 -0.3481 -1.5978 -2.6674 -2.7634 -0.9402 0.9908 -1.8979 -1.3583 1.8808 -1.2832 0.3294 -3.9286 -0.3569 0.9126 1.2557 1.9729 2.6158 2.8 3.4427 3.5348 -2.0204 3.1007 -3.4837 -2.7763 0.9494 1.3876 -0.538 -2.2552 0.6156 -4.9457 2.2215 1.4086 2.5504 2.8717 4.013 4.1774 -2.1676 -2.7863 -2.1252 3.6998 3.6318 3.0194 -0.0848 0.7737 -0.3061 1.2831 -0.8293 -0.3724 -0.4291 -0.3198 -0.2694 -0.553 -0.2585 0.1226 -0.0599 0.2623 -0.8115 -0.167 0.2517 -0.2903 -0.8217 1.3067 -0.9682 1.7649 -0.5102 0.8564 1.308 -0.8783 0.1214 -1.4784 0.1812 -1.4802 -1.7581 0.7151 -1.237 -0.1018 -1.2596 2.0263 -2.0356 2.8288 -1.2176 1.2128 2.1752 0.5378 1.6687 -0.8066 -0.3128 -1.9431 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0084F42400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.5796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.602 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18338813264165169198 10759866 29 18261396706230363900 11370993 70 18121492449904181605 12107183 9 18263352604293517858 12655364 131 16970224512085976690 12788726 201 18341900752650145582 12978246 48 18337954480616079808 13122387 1 17547292199049489089 13140716 1 18408328765560154643 13583140 156 17531815619189700384 13773456 30 17615113400466469949 14117953 113 18120932802649093453 14466204 15 18192704549876571770 14765038 42 17983605131906144817 15021287 119 17386293065695944870 15256400 18 18339357449222370510 17818456 19 18411130330015312234 19591789 44 17689716360012542110 19930381 70 16032951923556788863 20101258 96 17543641180248051067 20510252 161 18340490057693718495 20715895 44 18117548532203427117 20764821 26 18272358793761251329 20775438 99 16687898986054213319 20905425 154 17116648081953361309 22749437 52 18194681471434594469 25147074 1 18113335328600163116 350125 39 18409448081603821020 392239 28 18342463625542127681 469060 322 18339379512759183403 5047190 69 17910388726271095776 9981440 41 18265891350961835379 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.35 9.21 5.54 1.16 6.79 0.26 -0.35 -1.53 -1.24 -1.77 0.03 -0.21 -0.6 -1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1084.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 54 51 24 100 76 15 40 97 118 71 41 48 82 92 33 99 106 108 126 105 2 91 119 26 53 58 117 94 72 79 25 17 101 37 47 22 121 115 12 45 44 103 130 20 60 28 114 90 73 50 128 78 64 107 111 69 61 35 74 39 34 5 80 14 7 102 13 86 87 6 43 129 123 66 65 42 57 59 88 109 83 31 36 56 120 27 46 3 122 62 10 19 9 23 113 116 104 125 96 89 77 55 110 112 4 85 38 21 84 127 95 93 70 124 11 81 8 75 63 16 29 30 52 98 49 32 67 18 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.08 10 0.44 11 0.33 12 0.57 13 -0.14 14 -0.15 15 -0.15 16 -0.11 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 0.28 3 -0.36 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.73 6 -0.57 7 0.24 8 0.05 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 8 11 16 rings 6 13 20 21 22 23 24 rings 6 9 14 15 17 18 19 rings 26 0 0 0 0 0 0 0 1 2