60186984 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 16 9 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 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 1 2 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 29 29 30 30 31 31 32 33 33 34 35 35 36 36 37 37 37 38 39 39 40 41 41 41 3 4 9 25 38 22 56 23 28 37 32 41 14 15 16 19 23 18 21 49 23 31 55 14 15 16 17 42 43 44 45 46 47 18 20 19 22 48 21 24 26 50 51 27 52 29 30 28 53 28 54 32 57 33 58 35 36 34 34 59 60 38 61 39 62 63 64 65 40 40 66 67 68 69 70 2 2 1 1 1 1 1 2 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 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 19 10 22 18 48 2 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 2.0984 -5.8521 1.0114 3.4338 -2.4441 -3.3676 4.8646 4.3227 1.633 -2.0398 0.2523 -4.0901 0.291 0.3856 1.3844 -1.0372 0.6787 -0.3207 -1.7797 1.9071 1.6073 -2.2564 -3.1903 3.2453 2.2087 2.577 4.2241 3.8932 3.2344 1.2704 -4.9621 3.3219 1.358 2.3836 -4.9788 -5.803 4.4623 -5.8366 -6.6607 -6.6777 5.2476 -0.4321 0.5609 2.2743 1.0264 -1.3746 -0.9329 -2.3005 -0.2415 -1.5409 -3.2201 3.5335 2.2553 5.2526 -4.1206 -2.7517 3.9349 0.4602 0.6273 2.4464 -4.3325 -5.7996 5.359 4.0728 3.7608 -7.3154 -7.3452 5.9744 5.8087 4.7553 2.8018 3.2822 3.4361 2.7624 -4.7837 0.6675 -4.2798 3.4846 1.2281 -1.1872 -3.5523 -0.8961 -0.4876 0.862 0.0768 -0.7369 -1.7168 -2.5784 -2.4889 -2.1573 -3.3222 -3.659 -0.3829 -1.7118 3.5726 -4.0561 -2.4372 -3.5925 3.2197 4.5343 -0.1675 3.8284 5.1432 4.7901 1.2264 -0.8443 -5.4554 1.9437 -0.1271 1.2668 2.4943 1.5648 0.8107 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10258939 38 16081377302315780822 10653451 467 17687172107064509925 11028528 32 18124031497045830895 11070050 100 18264502856327149429 11331351 85 18051980212109931838 11399510 152 17971785326810995851 13383668 362 18187654643399294011 14739800 52 18129101298164811603 14955137 171 18193008027622749311 15347590 135 17750791057250378970 15475509 84 18049163263466781700 16096371 109 18263081175324219345 16989378 47 11097845289963518601 19246450 95 18268688585241061512 21591340 35 18268723851322379992 21796203 349 18117295669787405315 22889206 1 18411981342945053249 3552219 110 18045232540201024446 376196 1 17700712905891822525 44802255 64 13181009758744947618 4616759 239 17032161119023388266 508180 173 18053698912287542014 6703917 75 17465416348106280780 79837 15 17543059538986769410 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 785.2 12.78 8.91 2.91 22.16 0.4 0.44 2.69 -12.23 -13.39 -4.62 -0.9 1.15 -3.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1709.508 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 434.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 50 117 74 66 120 143 12 134 46 96 103 63 82 31 85 104 139 39 69 76 19 133 102 140 136 92 16 138 94 48 62 65 86 18 3 99 112 78 89 42 59 90 27 121 141 95 131 72 125 122 71 145 126 5 40 132 127 80 128 35 88 129 41 53 75 33 115 105 97 49 55 142 123 24 73 111 34 47 124 118 149 67 151 7 87 56 100 32 147 119 45 130 148 81 110 14 146 153 144 79 68 30 54 106 11 10 70 93 20 84 13 150 36 107 116 83 108 29 135 37 60 15 44 52 21 152 51 9 17 91 38 43 113 101 114 57 8 58 64 109 77 4 98 23 137 26 6 61 2 25 28 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 54 1 1.45 10 -0.66 11 0.03 12 -0.55 13 0.16 14 0.31 15 0.31 16 0.3 17 -0.16 18 -0.33 19 0.48 2 -0.19 21 -0.15 22 0.28 23 0.69 24 -0.15 25 -0.01 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 0.12 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 38 0.19 39 -0.15 4 -0.65 40 -0.15 41 0.28 49 0.27 5 -0.68 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.36 8 -0.36 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 11 cation 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 13 14 15 rings 5 11 17 18 20 21 rings 6 10 13 16 17 18 19 rings 6 20 21 24 26 27 28 rings 6 25 29 30 32 33 34 rings 6 31 35 36 38 39 40 rings 41 1 1 0 0 0 0 0 1 2