5280435 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 8 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 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 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 17 17 17 18 18 19 19 19 20 20 21 21 21 61 3 7 11 22 5 23 24 6 8 13 25 6 26 27 28 29 9 30 31 12 32 33 10 34 35 14 36 37 38 39 40 15 41 42 43 44 45 16 17 46 18 47 48 49 50 51 52 53 54 19 20 55 56 57 21 58 59 60 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 1 1 1 1 1 1 1 2 3 7 11 22 1 1 4 6 13 8 25 2 1 18 15 19 20 58 21 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 1.3343 0.5197 -1.0207 -3.7154 -1.6228 -3.1505 1.2045 -3.0803 2.7244 3.3436 1.0074 -3.5602 -5.242 4.8632 -2.8666 5.6531 5.3881 -1.3502 -0.8757 -0.5237 0.9698 0.7894 -1.4579 -1.3092 -3.4922 -1.169 -1.3868 -3.5874 -3.4882 0.7732 1.0019 -3.282 -1.9942 2.952 3.1704 2.8466 3.1221 0.9318 0.4204 2.0519 -3.3762 -4.6398 -5.7032 -5.6661 -5.538 5.0529 -3.1562 -3.2895 5.4425 6.7305 5.4144 5.2446 4.863 6.4566 -0.9935 -1.4609 0.1695 -0.9775 1.389 1.4224 2.306 4.3432 -2.9023 -2.7815 -1.1451 -2.4286 -2.2797 -1.5597 0.218 -1.5911 -0.2141 -4.0338 1.3677 -1.1192 -0.1169 2.6861 -1.0782 1.3102 2.7519 2.5558 2.9559 3.0614 -3.1744 -3.7262 -2.0217 -1.3782 -1.5233 -3.231 -3.2339 -2.1238 -0.7763 -1.2727 0.463 0.1406 -1.9024 -2.3257 0.5228 0.0825 -3.7629 -4.9442 -4.2855 1.1251 1.5129 -0.4483 -2.115 -0.7912 -0.4097 2.9425 3.4846 -0.8994 -0.9545 -2.1217 1.6708 1.9933 1.3636 1.5094 3.1792 2.8292 3.0721 2.3003 2.9352 4.3728 1.178 -0.5366 -0.508 -0.0565 0.8565 0.8276 -0.2118 0.2876 -0.4209 -0.1526 0.3726 -0.6084 0.092 -0.3875 -0.2342 0.5006 -0.2297 -0.3579 -1.7762 0.6875 0.6778 -1.5663 -0.856 -1.2438 -1.1049 1.2685 1.566 0.5052 1.861 -0.848 0.8267 1.3381 0.1802 -1.4469 0.2558 -0.7971 0.8809 1.4305 0.2102 0.1641 -1.6611 -0.4945 -0.6388 -0.0771 1.0942 -1.429 0.7939 -0.8584 1.5603 0.3455 0.2746 0.7945 -0.9055 -0.4635 -2.0754 -2.4612 -1.9313 1.6711 1.3441 -0.3063 1.2043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005092B300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.4937 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18263662714012194790 12038231 1 16393526161779605640 12596602 18 17022904605163877746 12645989 146 18272371996839450446 13140716 1 18122638399124673891 13402501 40 18411980277756097345 13615921 28 16916794036211767681 14251757 5 18192728936863824182 14251764 38 18048876299537814594 14466204 15 18410569583417128306 14647877 51 18197776811626632712 20765182 40 18338508652363366306 23558518 356 17261023325624304969 3524813 1 18272365390883784627 5047190 48 17260455398273949176 5047190 69 18341602721381682904 6433294 58 18195531617514989412 9543594 6 17907581681168389516 9981440 41 18260552182273904779 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.3 10.09 5.86 1.02 9.37 2 -0.12 -1.24 0.13 -0.99 0.93 -0.15 0.52 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 784.946 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 22 75 64 69 9 92 21 39 67 23 97 46 96 86 94 95 57 17 13 30 44 73 6 60 62 80 18 3 35 42 19 24 12 34 87 38 56 11 16 71 25 90 40 37 84 2 91 63 52 81 28 68 29 89 15 82 32 78 51 5 10 49 76 26 98 20 36 8 77 31 48 59 58 45 85 55 33 50 43 61 79 70 41 27 54 65 88 53 93 4 14 74 7 83 72 66 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.68 15 0.14 18 -0.28 19 0.14 20 -0.29 21 0.42 58 0.15 61 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 1 donor 1 11 hydrophobe 1 13 hydrophobe 1 19 hydrophobe 3 14 16 17 hydrophobe 21 2 2 0 1 1 0 0 1 1