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1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 9 10 14 11 43 2 1 10 1 13 9 44 2 1 12 6 23 24 47 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 1.2223 1.6442 0.2745 -4.3396 -3.6049 0.5525 3.6449 -2.228 -0.5331 -0.0939 0.4368 -0.6301 -1.0903 -0.6586 2.8547 1.6636 3.4617 4.6316 1.8487 2.9223 4.7176 2.1517 -0.2885 -1.2054 3.4143 5.6292 3.1888 5.7503 1.6632 -2.1559 -3.4065 6.6674 6.7247 2.6903 1.927 -5.5285 -6.5965 -5.6456 -7.7815 -6.8307 -7.8988 -9.1658 -1.5147 -0.0267 0.0966 1.4098 -1.3781 -1.43 -0.6666 0.2584 -1.4925 -0.8503 1.2977 2.8066 0.4144 -1.2007 -0.581 -2.1678 -1.3992 4.3743 2.8109 2.9088 5.5984 3.7853 5.8028 1.0679 -1.931 -3.0639 -1.3404 7.4366 7.5394 2.8987 1.538 0.46 -6.511 -4.8166 -8.6072 -6.9101 -8.9751 -9.6604 -9.8501 -0.9812 1.2328 4.4775 -1.4041 -0.2832 1.7968 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-0.6666 1.127 0.6616 -2.9211 1.7679 -0.32 -0.0195 -1.0187 -1.0801 2.0532 2.6002 -4 -2.6982 -1.945 1.2013 -1.2864 1.3704 -1.122 0.1679 1.2004 -0.5653 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396635A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.9206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.837 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11828422 8 15866632966047152092 11828532 37 17168714175587411667 12422481 6 18336540620738240626 13150687 139 16845302670089348550 14117953 113 18342744018287267534 1454969 45 12967131631411555953 14725015 67 18191871123782983742 14747281 78 17169009883204688925 15001296 14 18187089434578190421 15183329 4 18343029874368120297 15274700 34 18047484597744811979 15444296 9 18409159992071467772 18365409 1 17487612163888521231 19319366 153 17489583450687296078 20511986 3 17418088841109752895 20587220 17 17703506602256608509 20715895 44 18411982485353820754 24771750 20 17839745103832508033 24893992 56 16732987544748602425 25223398 141 16081634600879118085 335507 130 18341334505106853003 394071 54 18411987953474461591 4093350 32 18130787824479585983 513532 50 18408893923074363279 6081469 158 18411140200050449690 6523845 18 10591760952575041480 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 17.99 4.1 2.46 36.66 0.25 -0.62 -4.41 6.72 -2.99 -2.71 -2.03 0.07 2.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1772.044 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 449.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 68 62 96 89 99 97 33 72 64 56 104 75 98 60 50 70 51 105 43 65 77 40 76 20 88 44 49 19 34 25 82 14 45 38 48 21 16 10 23 86 100 18 4 94 69 93 79 6 9 71 95 46 52 78 7 73 87 8 53 91 11 63 31 30 54 24 39 36 12 35 3 37 26 22 15 102 57 85 67 61 41 32 90 66 80 42 81 29 83 28 5 74 2 55 103 92 47 101 17 13 58 59 84 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1