56847416 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 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 14 15 15 15 16 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 23 5 6 17 53 24 54 24 6 7 25 8 26 9 27 28 10 29 30 31 32 33 11 34 12 35 13 36 37 18 38 15 19 39 40 21 41 42 17 20 43 44 22 45 23 46 20 47 48 24 49 50 23 51 52 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 5 1 6 7 25 3 1 6 1 5 8 26 3 1 17 2 16 22 45 3 1 10 8 34 11 12 35 1 1 13 12 38 18 23 46 1 1 19 14 47 20 16 48 1 1 22 17 51 23 18 52 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 2.9595 -4.7569 4.2273 4.0428 2.4147 1.5605 2.3871 1.1779 1.251 1.0623 -0.0237 -1.3873 -2.4487 -0.2587 1.2365 -3.3456 -3.9857 -2.9182 -1.0672 -2.375 2.0821 -2.9228 -2.4497 3.5379 2.6873 0.8509 3.3377 2.3162 1.93 0.2537 1.3079 1.2825 0.282 1.9763 0.0966 -1.4464 -1.5995 -2.8366 -0.629 -0.3792 1.3605 1.6334 -2.8724 -4.129 -4.7041 -3.6731 -0.535 -2.795 1.6955 2.0163 -2.4936 -1.6769 -5.4311 5.1755 -1.1675 1.4468 1.1342 1.9531 -1.3668 -1.4699 -0.151 -2.8056 -0.1415 -2.8284 -3.1146 -3.4975 -2.592 2.5277 2.4008 2.0673 0.9082 -1.5175 3.0338 2.8396 1.8287 -0.0425 -1.1185 1.6728 -2.2655 -0.6831 -0.0779 0.7504 -3.555 -3.124 -1.0071 0.7656 -0.1774 -2.5875 -3.0925 -3.6032 -4.5081 -2.8166 1.5487 3.223 1.7663 3.3864 1.6948 2.7679 0.3919 -0.9238 3.6591 3.3142 0.8409 2.4908 0.1803 -1.6876 2.0321 1.0074 0.973 1.3821 -2.4952 -0.3805 2.2838 1.0536 3.1293 0.489 4.1258 -1.0087 -1.7435 -1.2479 -1.802 -1.002 -0.6829 -0.4645 0.3104 -1.1499 0.1579 0.3871 -1.8229 0.807 0.1585 -1.4573 2.8199 0.8358 3.6704 2.5077 0.7685 0.9777 4.7939 4.7371 3.6167 -1.5498 -2.8262 -0.1631 -1.6227 -2.7925 -1.3258 -1.8412 0.2045 -0.4051 -1.3791 -0.7804 -0.3336 -1.6539 0.8732 1.2726 -2.0986 -2.6933 1.7828 0.6593 0.9964 -2.2779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03636C3800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 22.363 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.654 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14251751 93 18196668490624923607 14251757 17 17700447760659924212 15403338 16 17313659327153436825 35225 105 17488436698486689092 3524813 1 17407952198547583987 445580 8 18409166618905311820 474144 1 18043792368155511783 57091435 65 18263938652058362846 581034 39 18270663347342968778 58250162 1 18198333146918415654 6287921 2 17840872867685980725 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 7.09 4.93 3.14 1.44 1.34 2.96 -3.5 0.05 1.19 -2.77 -3.65 0.28 -3.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 909.631 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 283.8 Conformer RMSD 7 2012.02.08 1.6 Diverse Conformer ID List 6 2012.02.08 2 110 13 36 111 103 3 100 10 68 47 39 108 1 16 7 43 35 79 64 94 89 115 77 114 107 88 40 74 75 15 78 20 93 25 98 33 105 22 92 65 51 31 112 57 49 58 42 73 21 95 41 101 30 5 28 55 116 72 4 63 82 52 26 102 104 97 76 106 96 99 56 69 60 32 44 87 45 109 62 113 9 117 91 19 8 86 81 53 59 29 67 90 83 27 61 38 14 54 17 11 24 71 84 23 50 37 34 70 66 46 80 18 48 12 85 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.3 10 -0.29 11 -0.29 12 0.28 13 -0.29 14 0.14 16 0.14 17 0.42 18 -0.15 19 -0.29 2 -0.68 20 -0.29 21 0.06 22 -0.29 23 -0.15 24 0.66 25 0.1 26 0.1 3 -0.65 34 0.15 35 0.15 38 0.15 4 -0.57 46 0.15 47 0.15 48 0.15 5 -0.05 51 0.15 52 0.15 53 0.4 54 0.5 6 -0.05 7 0.09 8 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 24 anion 4 14 15 19 21 hydrophobe 24 3 0 3 4 4 0 0 1 1