44236015 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 9 8 8 7 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 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 13 14 14 14 15 15 15 16 17 17 18 19 20 20 21 23 24 24 25 25 26 27 27 28 18 12 23 9 12 30 16 20 21 22 22 43 44 26 28 14 15 29 12 13 17 13 16 18 31 32 33 34 35 36 37 21 19 38 19 39 22 23 40 24 25 26 27 41 42 28 45 46 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 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 0.1726 5.0701 -4.586 3.3643 -1.3906 -2.6271 -4.6314 -2.501 4.196 2.8958 0.6426 3.8806 1.5662 3.4305 4.7074 -0.7359 3.3016 1.0484 2.3781 -2.6744 -1.3433 -3.2817 -3.3626 -2.6483 -1.5095 -3.0996 -0.8659 -1.3968 5.0611 2.3874 1.2354 2.5536 3.0761 4.0663 3.8786 5.2855 5.3548 4.3319 2.6933 -0.8287 -1.116 -3.9796 -4.9858 -5.0392 0.0189 -0.933 -3.9795 -0.3864 0.5279 1.17 -0.7675 -2.7762 -1.5003 3.9577 2.2778 -1.1134 -1.985 -0.0869 -1.02 3.1997 3.0342 -1.885 -2.1719 -3.0433 -3.1369 -0.6721 -2.8716 -1.6587 0.5413 1.838 2.15 2.7676 3.3647 4.2259 1.8764 1.3737 -0.2238 3.633 2.6506 4.0209 3.4411 2.3748 3.8654 -2.26 -3.9606 -3.7736 1.4836 2.5848 -0.5647 -2.252 3.6322 5.1864 -1.3902 0.2992 -0.3407 0.5139 -0.1267 1.3907 1.4057 -1.4939 0.9173 -0.1929 -0.183 0.2351 0.2185 1.8576 -0.3025 0.2464 -1.0058 -0.9958 -1.4072 0.2725 0.9917 1.0177 -0.1405 -0.3406 0.3936 -1.2638 0.1852 -0.7616 1.4588 0.3296 0.8809 1.3642 2.7369 2.2042 -0.8928 -0.9591 -0.0047 -1.3403 -2.0408 1.3033 1.1555 -1.8728 1.5611 1.9484 0.7509 -0.9605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2FCEF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.8204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18191316068823192292 12100795 323 18197770210166797208 13122387 1 17907858401531881416 13402501 40 18411979191082152312 13561361 72 18336258059072007648 1361 2 18199451329338817991 14114211 80 17840051832984517744 14466204 15 18122054313663621290 14725015 67 18335130956352152523 14930077 153 17611766883031756380 14950920 106 17533753144020630490 15403338 16 17316446743141991170 15961568 22 18191594257463540692 17974551 9 17460304465483237866 19311894 1 16973932013833928463 19611394 137 17320997763968085210 20398071 114 18192707852157711532 20600515 1 17459478934198759459 20764821 26 17546150261687966556 21049683 118 17025718045525154593 21860390 5 17767957641682962742 22113638 7 17690278630838735204 23536364 44 17842024116848475060 23559900 14 18197491818907643354 238 59 18056176004378623828 24771293 8 18268160915108280067 25019877 29 16769031910180697470 3187 122 18113898316396302945 474144 1 14013885796479588232 50150288 127 16700922404309873977 508706 21 18263645056873918268 6004065 56 18195799898789458271 6608658 132 17762051447697589964 7399639 24 18412832386599675251 9709674 26 18267866081791261287 9981440 41 17971468499431171451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.31 9.03 6.24 1.34 4.31 2.9 0.07 3.84 1.37 0.1 -1.39 -0.09 -0.01 3.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1160.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 122 23 115 67 4 76 81 116 95 19 85 38 65 101 87 99 24 66 68 91 104 50 73 34 103 110 64 90 84 114 16 8 117 119 89 60 106 35 46 107 111 55 74 45 72 79 18 118 71 42 20 83 3 108 98 13 37 10 109 121 30 33 93 102 31 21 59 92 100 62 61 7 75 105 70 9 25 43 51 86 77 5 112 69 12 120 27 2 113 94 47 41 28 97 6 58 49 53 39 78 63 48 15 54 17 26 11 44 80 57 14 36 29 88 22 40 56 82 52 32 96 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 10 0.09 12 0.54 13 -0.15 16 0.31 17 -0.15 18 0.19 19 -0.15 2 -0.57 20 0.4 21 0.16 22 0.41 23 0.4 24 0.09 25 -0.15 26 0.16 27 -0.15 28 0.16 3 -0.57 30 0.37 31 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 5 -0.62 6 -0.62 7 -0.9 8 -0.62 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 donor 1 8 acceptor 3 6 7 22 cation 3 9 14 15 hydrophobe 6 10 11 13 17 18 19 rings 6 5 6 16 20 21 22 rings 6 8 24 25 26 27 28 rings 28 0 0 0 0 0 0 0 1 8