5063 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 5 27 6 28 27 28 19 20 25 27 61 26 28 62 11 12 29 30 13 14 31 32 15 33 34 16 35 36 17 37 38 18 39 40 19 41 42 19 43 44 20 45 46 20 47 48 22 23 49 50 24 51 52 25 53 54 26 55 56 57 58 59 60 1 1 1 1 2 2 2 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 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 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 -4.2448 4.2424 -3.7158 3.701 -4.5555 4.5694 -3.4989 3.4663 -4.8298 4.889 -4.6459 -4.3691 4.4088 4.7076 -5.3716 -5.0884 5.1121 5.4177 -4.964 4.991 -0.8145 0.7093 -1.4939 1.4434 -3.0158 2.966 -3.8109 3.7946 -5.8855 -4.2602 5.9467 4.3305 -3.5748 -5.0145 -4.5479 -3.2871 4.5862 3.3257 3.6361 5.0902 -6.4562 -5.1375 -4.7036 -6.158 6.1819 4.7138 5.1847 6.5036 -1.0941 -1.1558 1.034 0.9987 -1.1939 -1.1486 1.1147 1.1398 -3.4508 -3.3795 3.3175 3.3995 -3.6176 3.5834 -0.432 -0.4605 -1.1548 -1.1757 0.7609 0.7279 -2.5383 -2.5563 3.764 3.7266 4.0391 2.3525 2.3218 4.0043 3.0086 1.2891 1.2484 2.9637 1.623 1.584 -3.7088 -3.7567 -3.7427 -3.7327 -3.7092 -3.7198 -1.352 -1.3743 3.8891 4.4985 3.8368 4.4692 4.0237 5.0428 2.1772 2.2723 2.1439 2.257 4.004 5.0028 3.0991 3.1585 0.311 1.2943 1.2385 0.2758 3.1169 3.0388 -2.7968 -4.5603 -2.9037 -4.663 -4.6505 -2.8878 -2.8512 -4.6105 -3.7454 -4.5803 -4.5969 -3.7599 -2.5802 -2.5997 0.2398 -0.2381 2.3624 -2.3602 0.907 -0.9056 0.5141 -0.5117 -1.8838 1.885 -0.3901 -2.253 2.2547 0.3915 0.467 -1.4309 1.4317 -0.4663 0.0353 -0.0343 -0.0803 0.0565 1.2931 -1.2892 1.193 -1.1901 1.1548 -1.1526 -2.1537 -2.4642 2.1539 2.466 -0.1523 -0.1514 -3.3199 -2.0891 3.3214 2.092 0.1547 0.1524 0.3413 1.5259 -1.7233 -1.6741 1.6739 1.7245 -1.5249 -0.3418 -0.6204 -0.6811 0.6646 0.6029 1.83 1.8877 -1.8543 -1.8726 2.1978 0.6378 -0.6365 -2.1955 -0.4937 0.4961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000013C700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.0883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10838868 217 18342162355499162074 11374522 34 18267583696514703081 11399510 152 17604733100283301939 12173638 102 15972408355065979720 133061 13 18338230565371923494 14040221 275 18120063287590955424 15320291 9 18410854352032484812 15721738 15 18200585904552786224 16067690 210 17613426066998213386 16708801 149 18338781382127467608 16992828 155 17622444261226748454 1768 210 18337099095689284959 21388113 180 18410572885756140916 22864921 10 18192439786659483140 376196 1 18410577249417410211 437795 171 18338515365081212776 437795 96 18408885161272487909 4573279 150 9654457136557776279 46848820 73 18125692708592508193 5047190 47 17761205523809047557 550186 83 16371302004051882110 6201320 221 7850136384894315577 9982175 69 18335686274476055093 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.83 17.47 8.22 2.15 0.6 2.15 0 -21.5 -0.13 -0.23 0.05 0.01 -0.44 7.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1055.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 2 57 28 31 4 29 46 56 1 8 48 51 36 53 61 18 34 24 30 40 22 35 33 39 59 21 26 5 16 47 42 55 20 13 43 52 15 11 19 37 60 54 45 58 41 6 44 62 38 14 25 50 27 12 10 23 32 9 7 17 63 3 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.09 15 0.06 16 0.06 17 0.06 18 0.06 19 0.33 2 -0.09 20 0.33 25 0.3 26 0.3 27 0.78 28 0.78 3 -0.57 4 -0.57 5 -0.51 6 -0.51 61 0.37 62 0.37 7 -0.73 8 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 4 21 22 23 24 hydrophobe 6 10 13 14 17 18 20 rings 6 9 11 12 15 16 19 rings 28 0 0 0 0 0 0 0 1 3