440320 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 8 8 8 8 8 8 7 7 7 7 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 17 35 19 36 17 19 20 37 20 11 12 26 18 21 21 38 39 21 40 41 13 17 22 14 19 23 15 24 25 16 27 28 18 29 30 20 31 32 33 34 1 1 1 1 2 2 1 1 2 1 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 11 7 13 17 22 1 1 12 7 14 19 23 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 -1.0427 -2.2903 -0.8462 -0.7983 -4.0231 -4.6817 -0.8793 4.3453 6.3786 6.2007 -0.0189 -2.0445 1.4034 -3.2279 2.3369 -3.656 -0.6608 3.7455 -1.6271 -4.1796 5.5659 0.0526 -2.3895 1.3772 1.807 -0.3702 -2.9775 -4.0864 2.3832 1.9384 -2.8125 -4.4558 3.6983 4.3409 -1.4686 -2.0203 -4.3607 7.3249 6.0683 7.1551 5.7298 -1.3177 2.9171 -2.3393 3.2255 -2.4517 -0.8297 0.4669 0.1554 -0.9828 1.2773 -0.0621 1.1291 -0.2708 1.1639 -0.8938 -0.1824 -1.3612 -1.1228 2.52 -1.16 0.1192 0.628 0.594 -0.9272 0.6941 1.1102 1.8342 1.629 -0.2368 -1.8571 -0.6403 -0.0203 -1.8005 -1.6006 -2.1546 3.8161 -3.0769 -0.8906 -1.9192 1.2706 2.1741 -2.17 -1.4882 -0.1537 0.1905 1.0055 -0.443 0.6404 0.003 0.5863 0.822 -0.415 0.0736 0.1264 1.055 -0.9218 1.6457 -0.8661 -0.3833 -0.37 0.6236 0.4391 -1.2655 -0.8196 1.0065 0.4579 1.2453 1.8887 0.5524 -1.7991 -1.2595 2.1741 2.377 0.4778 -1.1707 -2.4535 -1.7729 0.3291 0.94 0.3527 1.1647 0.7706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B80000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 32.1716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.281 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18270981054531516503 11595378 159 18260817190566613050 12403814 3 18343301470065436109 12596602 18 17676202490397294360 13583140 156 18263918852649381602 15099037 37 18337679620068456741 15183329 4 10159706763788369168 18927931 339 18187658976335453955 200 152 14779265328051144746 20600515 1 18127434404151186059 20645477 56 18060418011044910910 20645477 70 13334746730309758570 21202864 24 17489588999737277215 21304303 282 16879335724528461557 23402539 116 18260548917849903761 23557571 272 18196958594196291261 23559900 14 17982170011934818014 3009799 131 18187638116259234367 5104073 3 18270687454852048186 633830 44 17058659443308747404 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 377.03 11.96 2.75 1.3 20.62 1.68 -0.27 -1.65 4.83 -2.74 -0.52 -0.89 -0.1 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 735.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 114 67 43 117 36 37 113 32 81 69 60 118 22 64 96 86 72 111 41 29 119 14 124 107 98 89 91 105 94 71 112 42 17 38 70 116 24 103 83 84 46 82 121 52 78 99 53 109 85 47 75 120 30 57 49 65 126 58 48 39 34 11 95 123 56 55 100 44 54 8 20 74 21 108 87 59 125 50 92 104 10 19 66 35 115 4 80 90 28 6 110 15 40 12 31 93 62 97 61 25 26 16 33 88 9 23 77 7 68 3 27 13 79 122 18 73 106 102 76 5 2 63 101 45 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.65 10 -0.85 11 0.33 12 0.33 16 0.06 17 0.66 18 0.25 19 0.66 2 -0.65 20 0.66 21 0.55 26 0.36 3 -0.57 35 0.5 36 0.5 37 0.5 38 0.4 39 0.4 4 -0.57 40 0.4 41 0.4 5 -0.65 6 -0.57 7 -0.9 8 -0.7 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 3 1 3 17 anion 3 2 4 19 anion 3 5 6 20 anion 4 8 9 10 21 cation 21 2 1 1 0 0 0 0 1 2