68984256 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 9 9 9 8 8 8 8 7 7 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 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 14 14 15 16 17 17 17 18 18 19 19 20 22 23 23 24 24 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 25 25 25 13 22 14 28 16 29 21 11 21 36 12 13 13 15 18 12 32 33 22 15 16 34 20 19 21 23 20 35 24 25 37 38 26 39 27 40 27 41 42 30 43 44 31 45 46 47 48 49 50 51 52 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 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 -1.882 -1.8101 -1.3604 0.9497 3.5078 5.7487 -2.749 -3.2295 -0.241 2.1614 -2.45 -1.0395 0.9172 3.4433 2.24 4.5678 -4.1713 3.2861 -3.6484 4.4892 -3.3102 -0.3206 -5.5241 -4.4785 -2.2033 -6.3542 -5.8313 2.6381 6.292 3.286 7.076 -2.9303 -2.5172 1.3692 3.2654 -3.717 5.3593 -0.5301 -5.9478 -4.0944 -7.4079 -6.478 2.4407 1.6882 6.9535 5.4972 2.6391 4.2445 3.4968 6.4281 7.8754 7.5184 3.0443 1.7867 0.9405 -3.5009 1.5717 0.514 -0.506 -1.989 -1.9847 -1.5766 -3.097 -3.0505 -2.3068 0.3652 -0.3404 -0.1653 0.2506 -2.1072 1.4764 -1.4014 -0.774 -3.9735 -0.0303 2.4214 1.8032 0.9146 2.1405 2.5976 0.8729 3.9442 2.1597 -4.0135 -3.0966 0.0761 -3.0677 -2.1175 -1.8307 -4.9316 -0.9789 3.3829 0.6966 2.8762 2.4798 2.5389 0.0699 1.0177 4.7566 4.0102 4.0856 2.967 2.0431 2.4581 -0.5972 1.1751 -0.7705 -0.6713 1.2712 0.012 1.792 0.076 0.5112 -0.0089 0.5916 0.1837 -0.0189 0.6419 0.6323 0.0098 0.0882 -0.6408 -0.3238 -0.6315 0.7329 -0.5343 -0.103 -0.9269 -0.1317 -0.7061 -1.1178 0.796 -1.2571 1.0374 -1.1118 0.2323 1.6854 1.134 -1.1494 -0.8062 -1.1209 -0.9857 0.2169 -1.256 -0.854 -1.5871 -0.2769 1.3384 -1.5998 -1.9995 0.6947 0.512 2.1026 -0.7549 -0.3727 -2.0663 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041C9DC000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.9794 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10864689 126 18411981322108922860 11513181 2 18057043729712370902 13402501 40 18337389348877372125 1361 2 18411125957722884493 13944108 23 17977100158843765205 14931854 50 18201442432837491972 15575132 122 18334300885128948343 23227448 37 18412820296593518439 23559900 14 18410285905027495833 3298306 158 18339349778521231269 350125 39 18339085990151085496 508706 21 18339070618046590210 5265222 85 18335987574520890365 53794403 172 18337107976917320276 5776283 40 18338524161633242324 6327066 14 18335419058426691951 6608658 132 17045416238427735846 7808743 9 18335139825760571502 9981440 41 18041286461446008979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 582.7 15.15 4.82 1.14 4.94 1.31 -0.1 -11.55 5.06 0.48 0.08 0.28 -0.46 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1254.773 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 56 22 80 85 5 42 44 50 86 68 16 81 23 24 110 58 43 57 97 21 25 87 8 101 94 15 90 83 108 89 59 74 63 99 38 65 106 109 70 4 79 33 40 66 61 77 30 98 62 96 53 37 3 52 71 48 20 49 78 26 27 13 39 75 76 2 36 91 102 28 55 60 31 47 64 19 46 104 51 93 69 12 103 82 95 41 7 14 32 17 105 88 34 92 100 9 72 35 84 18 45 67 107 54 11 10 6 29 73 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.34 10 0.05 11 0.48 12 0.05 13 0.43 14 0.08 15 -0.15 16 0.08 17 0.09 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 0.54 22 -0.01 23 -0.15 24 -0.15 25 1.16 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.34 34 0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 42 0.15 5 -0.36 6 -0.36 7 -0.57 8 -0.73 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 4 9 12 13 22 rings 6 10 14 15 16 18 20 rings 6 17 19 23 24 26 27 rings 31 0 0 0 0 0 0 0 1 2