67818472 -OEChem-04182403583D 80 84 0 1 0 0 0 0 0999 V2000 -2.3478 -2.6407 0.2882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3442 -1.9486 3.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -1.3494 3.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 0.5474 0.0160 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0857 -2.7756 0.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -1.6814 -1.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7428 3.3354 0.8569 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -1.6364 -3.2854 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 3.1122 -1.3533 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3784 -2.5889 -2.8802 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2915 -1.6266 0.6998 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8031 -1.1079 2.0463 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3042 -1.3052 1.9399 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2117 -2.6226 1.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3327 -0.5494 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6126 0.1799 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 1.7564 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 2.4723 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 -2.3293 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -3.3897 0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 0.3267 -1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4879 1.0524 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3512 3.7448 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -2.6651 -1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -3.3365 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 4.4819 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -2.2915 -2.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0825 3.6382 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 0.5907 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8275 2.5624 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 1.2395 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -1.3755 -2.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 2.4375 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 1.9796 1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2985 1.1199 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -0.9558 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 0.8123 2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 1.0962 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 1.6903 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2568 -2.1342 0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0788 -0.0799 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -0.4907 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 -3.4986 1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 -0.9977 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3096 -0.1911 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 -0.8543 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 1.5384 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7108 2.4872 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 1.8093 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 2.7329 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 -1.8081 3.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 -0.5137 3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -3.8109 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0056 -0.1113 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3472 -0.2106 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0976 1.3647 -1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5317 0.7231 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 0.9696 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 2.1115 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 4.4153 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 3.4902 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -3.7389 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 4.7870 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 5.3978 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 3.6262 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.8483 -3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 2.1210 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3606 2.2079 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 0.8924 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1066 0.6696 1.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -1.2375 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -1.3832 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -1.4350 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9352 0.4083 3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9281 1.8756 3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6932 0.3064 3.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 0.5197 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 1.5713 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0215 -3.0732 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 -2.3038 -3.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 13 1 0 0 0 0 3 52 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 19 2 0 0 0 0 6 32 1 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 7 65 1 0 0 0 0 8 27 1 0 0 0 0 8 32 2 0 0 0 0 9 28 2 0 0 0 0 9 33 1 0 0 0 0 10 27 1 0 0 0 0 10 79 1 0 0 0 0 10 80 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 30 33 2 0 0 0 0 30 34 1 0 0 0 0 31 34 2 0 0 0 0 31 38 1 0 0 0 0 32 66 1 0 0 0 0 33 39 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > 67818472 > 1.6 > 1 43 35 119 55 28 31 82 115 165 46 149 91 15 90 105 109 163 154 123 164 137 4 122 27 138 97 20 79 108 95 100 118 30 140 47 61 18 68 83 116 161 129 67 144 14 23 69 49 110 24 53 120 152 70 128 25 50 80 98 87 103 143 88 73 139 86 153 127 11 124 150 112 29 85 65 3 146 52 54 106 107 141 96 167 94 44 151 77 63 117 74 160 5 6 142 76 131 121 13 102 32 132 40 134 34 45 36 58 145 135 16 72 21 113 22 38 133 159 56 81 162 84 48 2 8 111 158 157 39 75 155 10 93 17 41 78 92 156 125 104 89 60 148 12 130 147 126 37 66 9 64 114 166 42 51 19 101 59 33 7 57 71 26 62 136 99 > 42 1 -0.56 10 -0.9 11 0.28 12 0.28 13 0.28 14 0.54 15 0.27 16 0.27 17 0.27 19 0.11 2 -0.68 20 -0.3 25 -0.15 26 0.18 27 0.41 28 0.01 29 0.14 3 -0.68 30 -0.15 31 -0.14 32 0.47 33 0.23 34 -0.15 38 -0.15 39 -0.15 4 -0.81 5 0.05 51 0.4 52 0.4 53 0.15 6 -0.57 62 0.15 65 0.27 66 0.15 67 0.15 7 0.03 77 0.15 78 0.15 79 0.4 8 -0.62 80 0.4 9 -0.57 > 11 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 cation 1 7 donor 3 16 21 22 hydrophobe 3 5 6 19 cation 3 6 8 32 cation 3 7 9 28 cation 4 29 35 36 37 hydrophobe 5 1 11 12 13 14 rings 5 5 19 20 24 25 rings 5 7 9 28 30 33 rings 6 30 31 33 34 38 39 rings 6 6 8 19 24 27 32 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 12 > 040AD3E800000001 > 90.3768 > 96.819 > 10032420 55 17254848473129295148 10939801 23 18262230149272498744 11763715 3 16740601880591352755 11828532 37 17750522952516851131 12156800 1 17970650514546377894 12422481 6 18199169742719558394 12633257 1 17822283621604608550 13402501 40 18409443674471847409 13726171 33 17683563806038816365 13751561 76 18114476574119375515 14725015 67 18194403277781178117 15274700 242 17826196784585428672 17909252 39 17914060793651950734 17921350 177 17975713988524670356 17974551 9 17533777375519296960 20531524 4 18263659371989307892 20764821 26 18118432637861243469 21133410 38 18127971906861683577 238918 7 18342730811109883716 24941158 1 16772387310662385438 3298306 158 18411699924193138429 354706 35 17691682707546290365 4093350 32 17775010025586291343 46939830 39 16805317804047248236 508706 21 18262533484962183077 5171179 24 17985835822002659646 > 750.13 11.12 5.48 2.88 4.74 2.16 0.19 3.55 -3.46 -0.49 1.02 -1.33 -2.21 2.65 > 1610.397 > 413.2 > 2 5 10 $$$$