11958779 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 52 53 54 8 8 8 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 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 3 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 21 22 24 24 25 25 26 27 27 28 28 29 30 31 31 33 33 13 17 16 29 53 23 30 54 32 34 9 16 41 22 43 11 23 49 26 50 13 14 16 15 18 35 19 36 23 37 38 19 39 40 22 24 25 26 27 28 42 29 44 31 45 46 30 47 33 48 32 34 32 51 34 52 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 20 24 25 22 9 42 1 1 21 27 28 26 11 46 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 51 52 53 54 -4.259 -2.3659 3.8747 -2.2748 4.0872 5.6743 5.6481 -1.9518 -0.6451 -1.9782 -0.6428 -4.1454 -4.8459 -4.7637 -6.1646 -2.739 -4.1584 -6.0823 -6.7827 1.7008 1.621 0.39 -2.7108 2.1457 2.6846 0.2997 2.2057 2.4848 3.4494 3.5296 3.9951 4.4749 3.8115 4.4331 -4.2614 -6.7257 -4.6917 -4.5988 -6.5662 -7.8105 -2.2331 0.0634 -0.5009 1.4261 2.3481 -0.1314 1.5766 2.0448 -2.3518 -0.3998 4.736 4.4636 4.8469 5.0494 1.0131 -0.8369 -3.6392 3.7423 3.6488 -2.6387 2.4121 -2.0511 -2.289 1.8925 2.1562 -1.1015 0.0487 -2.0764 0.224 -1.3081 2.3169 -1.9008 -0.7507 -2.081 1.849 -1.8943 2.7485 -2.7807 -1.5848 1.6613 2.6708 1.2332 -2.9767 2.871 -1.7618 -2.4742 1.4106 2.2467 -2.9975 1.1104 3.014 2.3849 -2.6625 -0.6159 -2.4253 -1.3675 -2.8088 -3.1563 -1.0605 1.0469 3.1378 0.6183 1.1002 2.7403 -1.3931 0.9531 -3.6654 3.6557 -1.1211 -1.501 -1.9567 -1.034 1.8397 -0.0615 -0.1263 0.428 0.0649 0.3407 0.523 0.0058 -0.3576 0.7891 0.0621 -0.4295 -0.5525 1.2089 0.8454 0.6131 -0.2667 0.8391 -0.4589 -0.5822 1.5616 -0.3157 0.7818 -1.2608 -0.8259 0.8485 1.3517 0.1366 -1.2261 -0.1637 1.0703 -0.2215 -1.2073 0.4505 1.8132 1.1694 1.3274 1.7327 -0.7907 -1.3013 2.4507 -1.1028 1.5316 -2.04 0.8502 1.3118 2.0516 -1.9609 -1.9292 1.6964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B679FB00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.1035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 74.122 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18343021082480680293 10169797 241 18335991921365196586 1100329 8 18122626050413007816 11135926 11 18339069518746316548 11315621 136 18335424526162464236 11513181 2 18272082833438445126 12107698 1 18334856082672233851 12166972 35 17531535265627377694 12422481 6 18118934062803724224 12925494 130 18263074432510803853 14394314 77 18410578427024179777 14415360 78 17540521432512004693 15001296 14 18261391105076201033 15064986 96 18059032639706459639 15721738 202 18413392016595371458 15968369 153 18342166769770772912 16112460 7 18341060614245465081 17844677 252 18335143055444518723 17909252 39 18411989035426503306 20609170 92 18187917370137135925 20721686 56 18334576871744298259 23559900 14 18268980986782390089 338550 245 18261108573832843788 3411729 13 18261675986441791414 350125 39 18335702715104149413 354706 132 17532104795306724878 46194498 28 18342179934093851422 469060 322 18116445915324949465 513532 50 18129955584477311094 59755656 215 18336267945912194644 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.69 14.61 5.21 1.34 12.91 1.09 0 -2.78 -1.6 -5.74 0.09 -0.89 -0.16 2.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1371.101 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 65 84 79 20 38 30 55 90 17 51 63 9 48 91 64 53 21 4 34 66 76 19 67 44 83 68 29 32 14 85 80 41 7 8 54 82 58 70 39 1 81 50 10 46 22 42 13 31 92 15 3 60 16 52 74 27 18 49 6 25 62 45 33 36 26 47 56 75 72 59 93 43 28 37 69 35 5 57 89 78 11 40 77 61 71 87 12 23 86 88 24 73 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 50 1 -0.36 10 -0.41 11 -0.52 12 0.09 13 0.08 14 -0.15 15 -0.15 16 0.54 17 0.34 18 -0.15 19 -0.15 2 -0.57 22 -0.05 23 0.57 24 -0.15 25 -0.15 26 -0.05 27 -0.15 28 -0.15 29 0.09 3 -0.53 30 0.09 31 -0.14 32 0.54 33 -0.14 34 0.54 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.53 50 0.4 51 0.15 52 0.15 53 0.45 54 0.45 6 -0.57 7 -0.57 8 -0.41 9 -0.52 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 12 13 14 15 18 19 rings 6 20 24 25 29 31 32 rings 6 21 27 28 30 33 34 rings 34 0 0 0 2 2 0 0 1 1000