44454306 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 55 56 57 58 59 60 61 62 8 7 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 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 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 31 31 22 31 11 12 13 15 16 20 10 17 14 17 48 10 19 8 9 10 32 9 33 34 35 36 14 37 38 15 39 40 16 41 42 21 43 44 45 46 47 18 19 23 24 22 25 49 50 51 28 26 52 27 53 29 54 27 55 56 30 57 30 58 59 60 61 62 1 1 1 1 1 1 1 1 1 2 1 1 1 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 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 14 5 21 11 43 2 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 55 56 57 58 59 60 61 62 5.1954 1.0494 3.7484 -2.7405 -2.6532 -4.7594 -2.8169 -2.7795 -1.5217 -3.4807 -0.3643 1.4031 1.896 -1.2776 2.8668 3.3757 -3.3759 -4.6931 -5.3641 5.1015 -0.9867 5.8061 -5.3353 -6.6841 5.7455 -6.6548 -7.3297 7.1546 7.0941 7.7987 4.5823 -2.9203 -2.8821 -3.2002 -1.1054 -0.7794 -0.6485 -0.5355 0.7851 1.2329 1.7354 1.6418 -1.1556 3.1004 3.0011 3.5652 3.9642 -2.9151 -1.0693 0.019 -1.7005 -4.8519 -7.2346 5.2348 -7.1558 -8.3603 7.7103 7.5969 8.849 4.127 5.3301 3.7984 0.3399 -1.3933 -0.4603 0.5436 -1.7564 1.7608 2.9316 4.0901 3.3325 1.6608 -1.3652 -0.1931 -1.4887 -1.8256 -0.2364 -1.5763 -0.5801 -0.6133 0.6197 -0.1141 -3.2495 0.2814 -1.8 0.6265 -0.1672 -1.7641 -0.5493 0.6237 0.1751 0.5706 1.5767 3.1888 5.0865 3.9751 2.7116 3.8192 -0.3747 -2.0537 -0.1078 0.7135 -0.6253 -2.3901 -1.1774 0.718 -1.0388 -2.5193 -1.6183 -2.4908 -3.9651 -3.3333 -3.5567 -2.7715 1.5644 -0.4848 -2.6787 -0.5125 0.9319 0.1305 0.8362 1.4599 2.3743 1.8421 -2.1317 0.0739 0.1373 0.7046 0.39 0.2056 1.0355 0.0826 0.3921 0.6219 -0.2996 0.8416 -1.1217 0.8436 1.2872 -0.7411 0.3223 -0.1268 -0.1688 0.2224 1.3118 -0.9146 -0.5209 -0.613 1.4585 -0.9605 -1.0065 -0.8154 1.5578 0.4208 -2.4892 2.0868 0.4956 -0.9092 -0.3923 1.0134 -0.6779 -1.1401 1.742 0.2448 -1.7815 -1.6927 1.7198 1.7755 2.0241 -0.2108 -1.6622 -0.2582 0.486 1.736 2.0845 -0.4888 -0.6582 2.3631 -1.2629 -1.3477 -1.6969 2.5194 0.4979 -3.4764 -2.5406 -1.7728 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A651A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.3162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10087517 78 18410853244020255505 10670039 82 18411703162472099832 11135609 149 15839882703506433012 12082328 90 16056606430111338706 12596602 18 17095530620652976747 12788726 201 18409448068270526777 13402501 40 18201994438939904449 13560911 43 17894628171546669541 14068700 675 18410572916222416949 14415361 349 17274807105050751407 15131766 46 16155417492086009918 15183329 4 18411703192584032120 15348495 7 12324536366999061510 15419008 47 17703783738794345320 15961568 22 18412825767954468781 15968369 153 17988074620972003752 18336668 15 18187082871693881293 18608769 82 18130781282790615939 19611394 137 18118690048632665099 21049683 271 18261108609205165829 21150785 3 15985104128569810446 21639891 77 17897738780383868579 23516275 100 18128524054730522920 249057 25 18113904840741782540 3633792 109 17386273308123975987 3918712 181 18410288112545753440 4093350 32 14707192302174819000 4197921 191 18260828185967863472 44249763 50 17560504201705459926 44880568 143 17703798006945013472 46194498 28 17489868263127557552 497634 4 17060065809291737171 563151 74 15285356180952054153 6371009 1 18333453144642650988 999808 66 11815608731612950733 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.19 21.83 3.24 1.52 13.38 2.58 -0.52 1.49 -4.31 -4.92 0.63 2.41 0.11 -1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.973 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 51 96 112 15 8 29 20 104 43 94 87 26 61 90 100 105 14 37 113 18 46 110 58 7 73 66 98 120 62 117 55 24 21 38 23 91 16 44 65 108 32 13 49 95 106 59 27 19 74 85 42 80 121 118 89 45 57 115 93 107 33 79 82 114 75 102 69 28 35 48 41 47 111 5 101 88 17 2 56 92 103 116 109 63 83 53 97 52 76 36 6 39 86 68 67 78 54 50 70 81 40 99 84 11 119 31 60 71 72 64 77 3 30 12 25 4 22 34 9 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.36 10 0.59 11 0.27 12 0.27 13 0.27 14 0.37 15 0.37 16 0.37 17 0.41 19 0.31 2 -0.81 20 0.1 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 -0.15 31 0.28 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 4 -0.62 48 0.4 5 -0.87 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 -0.07 8 -0.2 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 2 cation 1 3 cation 1 5 donor 3 4 5 17 cation 3 4 6 10 cation 6 18 19 23 24 26 27 rings 6 2 3 12 13 15 16 rings 6 20 22 25 28 29 30 rings 6 4 6 10 17 18 19 rings 31 1 1 0 0 0 0 0 1 3