56051575 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 9 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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 18 15 20 14 8 9 11 10 14 36 7 8 10 27 9 28 29 30 31 32 33 34 35 12 13 16 37 17 38 15 19 39 18 40 18 41 42 43 44 21 22 24 45 25 46 24 25 26 47 48 49 50 51 1 1 1 2 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 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 6 7 8 10 27 3 1 15 2 14 19 39 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 6.2571 -4.1471 -3.905 1.7667 -2.4845 -0.4924 0.3901 0.4882 1.7041 -1.6867 2.8905 4.064 2.8542 -3.5427 -4.2427 5.2014 3.9915 5.1651 -5.7157 -2.8846 -2.0094 -2.4767 -0.3184 -0.7264 -1.1937 1.053 -0.8353 -0.0333 0.5536 0.5631 0.1616 2.5328 1.6837 -1.3681 -2.3086 -2.2485 4.1343 1.965 -3.7984 6.1151 3.9644 -6.2368 -6.2091 -5.8473 -2.3141 -3.154 -0.0558 -0.8851 1.6382 1.0028 1.5897 1.4589 1.2296 -1.4824 -1.5741 -1.6307 -2.2312 -3.3598 -1.3941 -2.6491 -2.7242 -0.8149 -1.0543 0.1928 -1.0905 0.0445 -0.2864 0.9608 0.7213 -0.2666 1.6818 2.0179 1.8065 2.603 2.4784 2.2672 3.0956 -1.6274 -3.858 -4.1171 -1.7593 -0.3507 -3.3596 -2.2318 -3.2994 -3.3794 -1.2374 -1.8221 0.4084 0.2046 -0.4709 1.7449 -0.3831 0.5547 -1.1887 1.9415 1.5451 2.7372 2.3596 2.3021 3.9564 3.4144 0.7919 0.1719 -0.8973 -0.1931 0.9348 -0.3378 -0.862 0.4932 -1.1801 0.4593 0.0537 -0.6612 1.0175 0.2099 0.9443 -0.4122 1.2665 0.5516 1.1571 -0.1186 0.9144 -1.4466 -0.709 0.6191 -1.7419 -1.0251 -1.1901 -1.7392 -0.085 1.5241 0.5001 -1.0928 -2.1933 1.3355 -0.1609 1.8409 -1.4257 1.602 1.9335 -0.9695 2.0175 0.2001 1.6877 1.7318 1.9542 -2.255 1.4342 -2.7798 -1.5012 -1.7001 -0.1253 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0357477700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.6063 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18264761057139840091 10498660 4 18263360300336328660 10670039 82 18261691306880293998 10675989 125 14237141658522860319 11014199 57 17619062180808870342 11112241 14 17631428198886191737 11513181 2 18057616566759525022 11595378 159 17821720607580229418 12422481 6 18263381307485786001 12596602 18 16298677156561434226 13140716 1 18120098535505987435 13402501 40 18412265025471410057 14081887 123 18339641131421504493 14279260 333 17130156300082445134 14466204 15 17687741645540253634 14840074 17 18187940528574324021 17357779 13 18268132309755429455 17492 54 18117251754030783325 18336668 15 18041560342276597933 20600515 1 17676501561211776263 21033648 29 17988357195475972274 21623110 236 18411423942005332960 23536364 44 17337897932255402094 23559900 14 17835234550051756410 238 59 17545857361833874452 350125 39 18339646621123399422 3524813 1 18272930518406594162 392239 28 18272932713208793840 469060 322 17313097570742046398 5282940 2 17610073621342669588 574716 61 14404604584934145330 6287921 2 18271255931953177172 6442390 28 18341613698843597310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.09 10.75 3.97 1.34 5.97 0.32 0.19 -1.28 -3.51 -0.78 1.31 -0.21 -0.4 1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1072.348 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 24 37 82 3 42 95 51 75 12 57 65 77 87 18 60 2 89 61 16 71 85 23 5 33 55 50 6 48 35 86 32 96 88 30 13 81 47 53 28 73 10 52 49 46 67 90 4 19 56 62 36 97 70 39 91 22 84 11 26 94 83 21 29 44 63 66 9 20 41 31 92 68 93 43 7 27 79 58 8 74 15 72 78 59 25 64 40 69 76 80 34 17 38 14 45 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.19 10 0.3 11 0.1 12 -0.15 13 -0.15 14 0.57 15 0.34 16 -0.15 17 -0.15 18 0.19 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 3 -0.57 36 0.37 37 0.15 38 0.15 4 -0.84 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 8 0.37 9 0.37 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 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 4 6 7 8 9 rings 6 11 12 13 16 17 18 rings 6 20 21 22 23 24 25 rings 26 2 0 2 0 0 0 0 1 2