64962602 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 13 13 13 14 14 15 16 16 17 17 18 18 19 15 9 12 6 12 24 9 11 14 7 9 20 8 10 21 13 22 23 25 26 27 12 28 29 30 31 32 15 16 17 18 33 19 34 19 35 36 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 2 2 1 1 1 1 2 1 1 6 4 7 9 20 3 1 7 6 8 10 21 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 1.034 -0.3635 -1.0823 -1.9298 0.547 -1.8679 -3.0091 -2.9925 -0.5018 -4.3552 0.2803 -0.9456 -4.1319 1.8989 2.2287 2.8897 3.5495 4.2106 4.5406 -1.9151 -2.9239 -3.04 -2.055 -2.801 -4.633 -5.1594 -4.3354 0.0983 1.1265 -3.9873 -5.1007 -4.1704 2.6511 3.8234 4.982 5.569 -1.6738 -1.4078 3.1977 1.2893 0.5891 0.4156 -0.5907 -1.4929 -0.2685 0.139 2.0284 2.2287 -2.5015 0.1118 -0.9159 0.7024 -1.3533 0.2651 -0.7628 1.0398 -1.2301 -0.8929 -2.0562 1.3982 0.6178 -0.554 0.9093 2.4361 2.5378 -3.1987 -2.016 -3.0852 1.4991 -2.153 0.7236 -1.1035 1.6828 -1.1659 1.3916 0.4185 -0.317 -0.7364 -0.7217 0.5284 -0.7196 -0.803 -0.2131 0.6494 0.5628 -0.1919 0.6914 -0.9761 0.7906 -0.877 0.0063 -1.6378 -1.6106 1.4449 0.576 0.9278 0.1414 -1.0721 -1.582 -1.2126 0.2593 1.3948 0.7124 -0.3622 -1.676 1.4741 -1.4888 0.0831 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03DF402A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18337392771998014267 10906281 52 18200042746457094997 11543360 7 16950845907034063447 11578080 2 18045467925514865036 12236239 1 18334574603869339804 12553582 1 18272366533208013287 12596599 1 18116436938500220610 12788726 201 18198052587292342633 13032168 30 18260552220806478962 13103583 49 18124063319081585259 13140716 1 18272938228121232545 13538477 17 18337952268945597748 13760787 19 18040150717162295823 14787075 74 17974292319878776726 15196674 1 18040714792123134186 15375462 189 18335422425718000851 16752209 62 18270665468645050893 16945 1 17989200443436786854 18222031 100 17916862538590686567 19422 9 18336828572646946438 200 152 18333447646836267134 20028762 73 17558270088525851199 20510252 161 17917709054974738552 21634736 98 18335424603656446486 23402539 116 18131059433536480102 23419403 2 14152587603216048410 23557571 272 18059293141661284756 23559900 14 18335695066215982960 238078 22 18335427901653499719 26918003 58 18333723615722959110 2748010 2 18129645504702222221 2871803 45 17604423115244866923 3312278 4 18334573534069158911 3323516 105 18042122222772313899 34934 24 18057314196608864412 465052 167 18268438013081188927 474 4 18114748265229663860 7097593 13 17830450575417992466 77492 1 18262803948027829740 81228 2 18129108818605554953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 371.18 7.91 2.56 1.24 0.82 0.86 0.22 -3.82 -1.29 -1.64 1.33 0.02 0.09 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 768.298 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 86 102 76 11 83 65 104 13 98 100 96 29 70 61 60 87 91 22 72 71 55 69 57 66 1 18 68 77 58 95 85 78 94 47 90 84 35 24 73 75 59 15 103 56 101 67 5 41 99 74 63 32 8 38 19 26 10 52 45 51 43 14 48 17 20 7 93 4 27 39 42 92 12 23 34 44 79 62 97 49 64 40 54 37 46 6 80 53 28 9 31 89 82 30 88 3 25 36 81 16 50 21 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 11 0.36 12 0.57 14 0.12 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 24 0.37 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.73 5 -0.48 6 0.36 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 hydrophobe 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 6 14 15 16 17 18 19 rings 6 4 5 6 9 11 12 rings 19 2 0 2 0 0 0 0 1 6