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1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 15 12 45 2 1 11 1 10 13 46 1 1 14 6 19 20 51 3 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 82 3.027 6.0197 4.5916 -6.0733 0.8418 3.9071 -0.3897 2.1129 -0.9397 1.6928 1.6761 2.4456 1.0618 4.4489 0.2706 4.7927 3.3734 4.2374 5.3368 5.2182 -0.92 -0.9652 2.9241 4.6496 -2.2915 3.3226 4.1823 -3.4169 -2.4372 1.1513 -4.6878 -3.708 -4.8333 0.4247 1.0289 -0.8611 -6.3716 0.3109 -1.4945 -6.0284 -7.015 -6.3285 -7.3153 -6.9718 2.2093 1.119 2.1289 2.1949 1.4083 1.4413 3.6098 -0.331 -0.238 0.3006 6.2422 5.6521 6.1412 5.501 4.6054 -0.937 -0.3036 -0.5886 -2.0533 -0.7246 5.3303 3.0258 4.5033 2.1078 5.1772 -3.318 -1.569 -5.5607 -3.7892 2.0377 -1.3715 0.7394 -2.4991 -5.5465 -7.2843 -6.0657 -7.8164 -7.2065 0.1693 -1.8436 -5.1551 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2.0427 3.0943 2.8789 1.3632 0.1145 4.1345 3.3615 3.6549 -2.8813 -3.1507 -4.1744 0.362 -1.1233 1.659 -0.6581 0.9176 -1.3934 1.0677 -1.6058 2.4845 -0.0562 1.3333 -2.6043 1.3716 -2.5418 -0.556 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411E3C300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.2802 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10622 236 18116156567224200940 10675989 125 17691964186480260055 11093857 51 17463984822933235261 11377469 6 17846232085012873417 11513181 2 17831883260860572782 11607047 403 18339066208043897840 12633046 712 18337658785767465725 13636023 20 17531512231416367941 13782708 43 17846498158337613583 14068700 675 18262796246977407672 15082195 135 18114183098445278963 19315092 285 18130791174332784504 20775438 99 17907007736061546319 23559900 14 18338219562778839915 3388396 114 18189076273269156132 3504750 166 17903347113807472050 4015057 19 18260555562808350907 4046055 25 18264486191643122415 44280117 145 18051410670436940698 44344687 77 17978815698574954795 45266715 3 18122635113279949076 57527295 17 18264788677874703957 6004065 56 18267020742471542592 6669772 16 17692811906209710941 6700243 42 17772776908005034644 9831232 110 18267295629554081303 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 856.23 16.16 8.49 2.49 26.51 6.88 0.19 -28.13 7.08 -1.84 -1.66 -2.15 0.54 -4.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1849.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 465.3 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 95 50 4 17 32 52 48 46 71 11 69 74 87 88 29 107 5 82 92 63 102 98 55 38 80 44 105 103 8 91 54 96 19 51 85 33 1 93 43 23 41 27 89 66 70 77 84 99 34 36 97 53 15 37 81 42 25 64 104 90 35 62 18 68 67 24 57 59 72 65 39 31 101 78 106 21 58 94 75 86 22 49 16 100 83 45 28 56 6 30 60 14 10 26 73 40 3 47 7 9 61 20 12 76 79 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 2 1 0 0 0 0 1 2