2488784 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 17 17 9 8 8 8 7 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 2 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 17 19 20 21 21 22 22 23 19 20 15 14 18 13 18 8 13 24 9 10 11 12 15 25 16 26 27 28 29 14 30 31 16 32 18 19 20 21 22 23 33 23 34 35 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 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 3.5891 3.587 -5.0803 1.3561 -0.8449 2.5874 -2.2434 -3.5432 -4.657 -3.6696 -5.93 -4.5339 -1.031 0.1414 -4.9427 -6.0729 3.6844 2.5206 4.2392 4.2398 5.3493 5.3501 5.9046 -2.1938 -2.8509 -6.8214 -5.5148 -4.0018 -4.0054 0.0959 0.094 -7.0639 5.794 5.795 6.7689 -0.3086 -0.275 2.9714 -0.3919 1.0203 -2.3368 -0.8707 -0.3114 -1.136 1.0691 -0.5662 -2.6253 -0.1929 -1.1496 1.6391 0.8214 -0.22 -1.1049 0.1956 0.2091 1.0403 1.0536 1.4693 -1.8859 1.7722 -1.1879 -3.1135 -2.9694 -2.9666 -1.767 -1.7767 1.2656 1.3736 1.3977 2.1271 -2.7292 2.7317 -0.007 0.0033 -0.0026 0.0121 0.0044 0.0013 0.0007 -0.0013 -0.0025 0.0033 0.0052 0.0088 -0.0046 -0.0054 0.0011 0.0056 -1.2094 1.2065 -1.2144 1.2014 -0.0091 0.0075 -0.0004 -0.0031 0.002 -0.8899 0.8996 0.9125 -0.8883 -0.008 -2.1487 2.1318 -0.013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0025F9D000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.2691 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259989258659304081 10595046 47 18335420171076565195 10688039 33 14634860960117335782 10912923 1 17821442473903426171 12236239 1 17894627075912900618 12596602 18 17385722500148212689 12616971 3 16805606971088540335 12730499 353 17131838702896091398 13073987 5 18334577911036602571 13533116 47 15769783437612469494 14341114 328 17822006523463329842 14528608 73 18272088305273648126 15183329 4 18334296474667384661 15788980 27 13118001110700382195 17844677 252 18272657835333355217 18222031 100 11743836954283900650 19377110 9 17676207983248853307 20511986 3 17822559577954603647 20645477 70 16415490328732715734 21033648 29 17703780440332840297 21150785 3 17418368117368961813 22061861 79 16702308927247744109 221357 26 16128380367803923744 22224240 67 15719667767234805904 22289505 5 17561365072118103096 2303208 19 17560530589409689359 23559900 14 18125438605589528343 23569914 152 16049860703211616357 239999 70 17917715708242752174 300161 21 18187080650794673823 3004659 81 18335985251413062010 3472631 163 18338802337979773732 34797466 226 17917717924045184141 4073 2 18186806902063709218 4340502 62 16226046704069977514 44249763 50 17774422984491432685 465052 167 8430314654159870224 5104073 3 18262238811799028891 542803 24 18113054943384687074 67856867 119 18115310123770645157 8988823 20 15430034374889544214 960060 61 13614519675583629178 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 447.21 17.58 2.04 1.62 8.67 0.09 0 5.72 0.06 2.76 0 -3.91 -0.12 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 938.456 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 42 80 73 45 104 11 44 38 96 114 113 50 31 19 98 92 63 33 90 14 88 56 48 66 109 75 115 16 32 15 37 41 29 74 110 20 43 57 23 35 25 94 106 36 93 70 64 21 52 77 103 49 62 3 2 13 108 105 71 116 89 30 55 61 65 68 18 59 97 9 12 72 47 6 28 85 60 91 8 87 111 40 76 26 58 117 5 27 95 86 67 39 83 78 118 51 4 7 24 101 107 84 119 112 102 17 22 120 46 79 10 69 81 100 54 53 82 99 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 30 1 -0.18 10 -0.15 11 -0.15 12 0.14 13 0.57 14 0.34 15 0.19 16 -0.15 17 0.09 18 0.63 19 0.18 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 0.37 25 0.15 26 0.15 3 -0.19 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.43 5 -0.57 6 -0.57 7 -0.55 8 0.12 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 5 acceptor 1 6 acceptor 1 7 donor 6 17 19 20 21 22 23 rings 6 8 9 10 11 15 16 rings 23 0 0 0 0 0 0 0 1 2