44015986 -OEChem-04192401403D 53 55 0 0 0 0 0 0 0999 V2000 -0.2464 -3.4609 1.1824 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 -1.9426 -0.1539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 -1.4416 0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 2.9456 -0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 0.1002 -1.5279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -0.2671 -0.5048 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0069 -1.8615 -0.7007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 -1.5603 0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7968 2.1290 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 0.8925 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 2.2715 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -2.5383 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4372 3.2605 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 0.7874 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3188 -1.5623 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 -2.7033 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 1.7635 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 3.1555 1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 1.9190 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -0.0670 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0044 -2.1695 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 -3.6359 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -0.4961 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.2491 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -0.9712 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -0.5593 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 1.6610 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 0.7568 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 -0.9534 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5377 3.2988 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 1.7644 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 3.3269 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 -2.1849 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8206 -3.5063 -1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -0.1378 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9482 4.2310 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 -0.1287 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 2.3078 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3553 1.9188 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 0.6997 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 4.0362 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3684 1.8388 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -4.3878 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8064 1.9674 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 -2.0138 0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 -1.9580 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7410 1.0756 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1339 -1.7888 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5529 -0.1673 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0644 -0.6433 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6603 4.3553 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2535 2.7377 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7422 3.2131 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 23 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 16 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 16 22 2 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 43 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 44015986 > 1.2 > 1 43 127 50 21 17 100 112 102 41 45 123 124 31 116 27 11 63 90 59 118 96 49 35 86 64 94 103 13 105 38 113 88 10 42 81 46 32 60 99 47 52 101 67 74 92 130 129 104 18 62 69 66 72 120 132 19 98 29 36 7 75 57 65 20 125 53 107 133 80 71 128 115 77 14 30 117 54 9 95 97 126 111 106 93 8 109 108 55 70 76 48 131 6 37 58 68 15 3 78 73 82 84 40 39 24 87 56 22 5 33 34 2 25 122 121 119 85 51 114 61 26 91 110 28 12 44 23 79 89 16 83 4 > 39 1 -0.08 10 0.12 11 0.14 12 0.24 13 -0.15 14 -0.15 15 0.57 16 0.05 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.44 22 -0.11 23 0.54 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.28 3 -0.36 30 0.28 35 0.37 36 0.15 37 0.15 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 5 -0.57 6 -0.55 7 -0.57 8 -0.49 9 -0.14 > 10 > 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 1 7 16 21 22 rings 6 20 24 25 26 27 28 rings 6 9 10 13 14 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 029FA17200000001 > 96.3116 > 50.747 > 10087517 78 18340202015627544949 11135609 187 18336819785840782693 12107183 9 18335413527189433098 12838862 33 18267288864853690589 13167372 99 18411417328404114666 14040222 383 18272368673019579377 14251764 75 18199200486180164865 14394314 77 18410299142190775901 14765038 42 18129964316293666345 14790565 3 18410577249695874345 15064981 113 17989481935641288694 15776043 110 17823127931383267746 16110190 28 18410857646594096005 16112460 7 18335140920782105196 16120349 306 18334860476945387057 19302320 297 18409175380781546856 21236236 1 18413387657245912855 21756936 100 18201428152361435255 23522609 53 17968394411354752452 23569914 152 17485111617191409116 23569943 247 16806980222832214962 392239 28 18412272739834294225 397830 11 10737838881572763980 4197921 191 18189052152373371548 5104073 3 17968932115369354562 513202 73 16661194824969165006 5171179 24 17558817632261827705 6299153 45 18336824183095821122 636775 72 18125720343187102168 6700243 42 17410249460426854375 7288768 16 18113907052702830659 7808743 9 18342737386926548419 9981440 41 18334021558290533691 > 582.82 18.72 4.83 1.06 16.57 0.37 -0.05 -12.63 -4.64 -3.42 -0.6 -0.01 0.23 -2.92 > 1230.067 > 330 > 2 5 10 $$$$