70747705 -OEChem-03292402133D 53 56 0 1 0 0 0 0 0999 V2000 -5.2253 2.4702 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0819 0.6440 0.4715 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.4644 1.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5596 -0.8367 0.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 0.7730 -0.3781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -2.0867 1.3691 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 -3.7741 -1.4528 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 0.1860 0.2596 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0973 1.9685 1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8197 0.6871 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 0.2893 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5381 2.4299 1.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2433 1.1796 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 -1.2084 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 0.0020 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -1.4162 -1.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 -2.2820 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5214 1.2071 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 1.5463 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 2.8973 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7507 -0.4402 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -2.7063 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -3.5334 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0274 3.6954 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 2.7093 -2.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 -1.4801 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -2.4565 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 0.8598 -0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 2.7003 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 1.9578 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.2998 -1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3216 1.3613 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.3223 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 -0.1466 2.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5516 3.4414 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0806 1.7765 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8100 0.4836 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 1.2710 -1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 -1.3957 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7501 -0.6042 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -2.1614 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 1.9387 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 3.4357 -0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7752 -2.9213 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 -4.4035 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0162 3.2354 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 3.7781 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 4.7094 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2201 2.2234 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 3.6754 -3.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 2.0889 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.5178 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -3.4296 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 5 21 1 0 0 0 0 6 27 2 0 0 0 0 7 22 2 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 70747705 > 0.8 > 2 134 38 123 84 68 70 83 106 72 135 64 127 102 48 66 93 92 132 86 67 27 128 34 100 76 105 42 116 117 120 41 71 30 52 111 63 87 130 103 110 69 114 44 112 96 97 54 121 43 59 129 108 78 51 101 3 25 119 122 53 75 55 24 46 118 45 58 88 20 115 8 4 126 74 50 61 33 99 62 85 82 81 131 16 77 89 133 7 113 98 11 13 56 35 26 10 23 19 40 32 65 21 18 73 79 17 125 5 95 14 94 37 31 80 28 104 107 6 109 124 36 57 12 47 49 15 9 91 29 60 90 22 39 1 > 33 1 -0.56 10 0.27 11 0.37 12 0.28 13 0.28 14 -0.14 15 0.07 16 -0.15 17 -0.15 18 -0.14 19 0.37 2 -0.81 20 0.06 21 -0.03 22 0.16 23 0.16 26 -0.15 27 0.14 3 -0.87 39 0.4 4 0.6 40 0.15 41 0.15 42 0.15 44 0.15 45 0.15 5 -0.58 52 0.15 53 0.15 6 -0.71 7 -0.62 8 0.41 9 0.27 > 7.2 > 12 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 20 24 25 hydrophobe 5 4 6 21 26 27 rings 6 1 2 9 10 12 13 rings 6 4 5 15 18 19 21 rings 6 7 14 16 17 22 23 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 11 > 0437863900000002 > 67.2647 > 61.024 > 10763959 59 17823131220943496757 11421498 54 17832984227870247390 11578080 2 17844791763044978640 12156800 1 11075733205038238422 12714826 92 17415571066545123919 12788726 201 18126559253120386583 13583140 156 17894920585704531731 13726171 33 17629505225794630096 14115302 16 18202556263822734618 14251757 17 14261343635968358797 144659 39 18270413783376765255 15849732 13 18268142059542376258 16752209 62 17988632034649114527 17818456 19 18272086046216120936 17980427 23 18119219948880529432 17980427 26 17458334243461389624 18603816 31 17130974362318906638 20739085 24 17764037869375741995 21033648 144 18261105283814165781 21033648 29 17912053106963651080 21033650 10 17763497249628011276 22393880 68 18197508522389327492 22907989 373 18128532855090695927 23366157 5 17837784331266088363 23558518 356 18043529615205359210 23559900 14 18059307456629170310 23598288 3 18199750408906797167 25265897 201 17982206514344890045 340366 18 18338239267281756902 4017518 198 17559952118041196678 469060 322 14346637275530166451 474 4 17895478141115985032 53777708 50 18337107981470133306 6138700 20 17699285456389701598 9953998 17 17913458318128361738 > 519.89 10.14 4.62 1.74 1.74 0.76 -0.69 -6.44 0.17 -0.28 -1.43 -0.23 0.12 -3.66 > 1113.886 > 285.5 > 2 5 10 $$$$