6405258 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 8 8 8 8 7 7 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 11 25 12 26 17 27 18 28 9 13 29 10 14 30 8 13 14 11 15 12 16 19 20 21 22 17 31 18 32 23 24 23 33 24 34 22 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 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 47 48 49 50 4.6863 -4.9892 5.166 -5.4211 2.3811 -2.6666 0.0286 -1.2184 3.6533 -3.9413 4.7892 -5.0802 1.0839 -1.3761 3.7854 -4.0556 5.0421 -5.309 6.0458 -6.3336 0.9593 -0.3097 6.1723 -6.448 5.8942 -4.8024 6.4803 -4.2166 2.368 -2.7208 2.9243 -3.1631 6.967 -7.2255 1.8022 -0.4478 7.177 -7.427 6.5862 6.3575 5.6259 -4.7194 -3.8833 -5.6612 7.1337 6.3923 6.9064 -3.5278 -4.4916 -3.7469 -1.7562 2.3709 1.7217 -2.3755 -0.9925 1.1612 -1.2645 -0.7323 -0.5079 0.5808 -0.8969 1.1973 -0.4398 0.6101 0.3747 -0.62 0.8639 -1.2045 -0.4076 0.6129 0.9331 1.4747 0.4727 -0.588 -2.1005 2.2822 2.1817 -2.9518 -1.9957 2.1166 0.6751 -1.0501 -0.6668 1.0877 1.5958 2.5498 0.8147 -1.0382 -2.6374 -1.2268 -2.79 3.297 1.7373 1.7915 1.3572 2.8538 2.7678 -3.2192 -3.8843 -2.3103 -1.9695 -1.148 2.2818 1.6242 -0.5502 -0.1216 -0.2701 -0.1643 -0.2003 0.0571 -0.9165 -0.4608 -0.4387 -0.2303 0.8757 0.7573 1.2325 0.9397 -0.5598 -0.2785 -0.5101 -0.4026 0.5148 0.4219 -2.6445 -2.5588 2.5928 2.1268 -0.7112 -0.4669 1.4675 1.1917 -1.0703 -0.6784 -0.6731 -0.4594 0.7387 0.5612 -1.9867 -3.1156 -3.4519 -2.9576 -2.7965 -3.0278 2.8974 3.4527 1.7714 1.3179 2.6307 2.8802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061BC8A0000000F Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.5581 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.822 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339633542763146504 10319926 262 18187361069193742121 10638233 991 16128655275432786504 10912923 1 16081092571262754932 11809386 21 17095524041617764627 12236239 1 16877664548220710630 12616971 3 15430033236427759784 12730499 353 18060140947310842974 12838862 33 18040985247394846515 13533116 47 17346882226485715740 14461889 52 18408601491952273466 14856354 85 17531256075778652259 15183329 4 14706929535895943762 1577012 14 15051731997268341056 16990350 14 16745637120383205765 17857418 61 16370721551879856145 18927931 339 17895485795406803779 19377110 9 15123797253633420111 19489759 90 17821730520675952089 21033648 29 18412255138493936209 21315759 40 15338833140555064277 21344244 78 15140945276642814172 2303208 19 18342186548200757246 23081809 10 16008469823953390740 23559900 14 18262808341405041878 23569914 152 16689063939681349533 3004659 81 17676216787594187172 3383291 50 18188778374612130611 3610482 184 14907901625896384117 394071 54 17417812894041113736 397830 11 18269272529004057426 5104073 3 18342175505966082984 5364581 5 18191582171605652097 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.83 20.84 2.49 2.16 3.49 0.52 0.04 -0.21 -2.75 -2.32 -0.23 3.14 -0.02 7.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1138.928 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 15 61 124 97 28 128 52 73 83 102 113 95 65 49 59 14 2 38 98 125 121 25 54 62 117 48 82 20 85 4 78 110 58 32 42 108 47 35 3 127 77 114 21 101 111 109 80 120 57 41 56 71 18 5 10 64 30 1 123 90 115 69 88 84 63 23 36 8 119 39 94 53 104 13 112 6 34 50 40 116 45 122 93 44 70 86 33 51 126 22 19 79 91 107 46 92 118 24 17 55 60 11 7 12 68 96 87 9 43 103 31 67 81 75 76 66 26 105 99 16 37 27 129 100 89 74 29 106 72 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.36 10 0.1 11 0.08 12 0.08 13 0.41 14 0.41 15 -0.15 16 -0.15 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 27 0.28 28 0.28 29 0.4 3 -0.36 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 -0.6 6 -0.6 7 -0.31 8 -0.31 9 0.1 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 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 5 7 13 cation 3 6 8 14 cation 6 10 12 16 18 20 24 rings 6 7 8 13 14 21 22 rings 6 9 11 15 17 19 23 rings 28 0 0 0 0 0 0 0 1 3