70116096 -OEChem-04192410013D 79 82 0 1 0 0 0 0 0999 V2000 2.3945 -3.5328 3.3987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8245 -6.1822 1.5910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 -0.8799 -2.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 3.7233 -1.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0352 0.6320 0.7355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 -0.3932 -0.9752 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 -0.5083 -0.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 1.4216 -1.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7638 -0.3850 -1.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5724 -0.7038 -0.9783 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1829 -0.0966 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 -0.9988 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 0.2007 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 -0.5901 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 -0.9416 -1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9994 0.0419 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6167 -0.3106 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6348 -2.0882 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 1.1754 -2.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8625 0.3217 -3.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 0.0953 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 -0.7737 -0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9011 2.7216 -0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 -2.2014 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8191 -3.2304 -1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 2.8815 0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4796 -2.1681 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 -3.4569 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 -4.4858 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8157 -0.0942 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -4.5991 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 3.0170 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 3.5970 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 2.5631 2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0361 3.7233 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 2.6892 2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 3.2693 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 4.3432 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 2.2034 3.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 0.8883 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0652 0.0764 0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -2.0119 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 -1.1024 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 0.4079 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 -0.3188 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -1.6590 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9156 -0.1212 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9733 -0.7271 -2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 -2.0332 -1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2723 -0.1705 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9317 1.1334 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 0.7583 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -0.7821 -2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 0.6460 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 2.1113 -3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0439 0.0348 -4.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 0.8676 -3.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4666 0.2022 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3838 1.1130 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3703 -0.8881 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3635 -1.3164 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 -3.1883 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 3.8150 1.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 2.1012 1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3405 -2.7494 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5763 -2.7305 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5491 -2.1061 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 -5.3658 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 3.9808 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 2.1087 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6990 0.0042 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5741 -0.9956 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 3.3658 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9105 5.4310 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 4.1021 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9271 3.9716 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 1.1668 3.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 2.2516 4.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8891 2.8185 4.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 31 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 23 2 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 9 30 1 0 0 0 0 9 71 1 0 0 0 0 9 72 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 27 1 0 0 0 0 22 30 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 24 61 1 0 0 0 0 25 29 2 0 0 0 0 25 62 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 2 0 0 0 0 29 31 1 0 0 0 0 29 68 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 M END > 70116096 > 1.6 > 13 23 61 113 92 99 173 153 141 104 85 175 180 48 98 73 29 46 130 112 65 87 119 168 55 169 144 64 117 136 164 171 167 44 148 37 150 89 34 30 123 47 51 133 170 172 100 107 165 111 26 152 68 163 114 109 84 118 72 71 49 177 134 95 129 125 145 127 137 142 22 70 157 80 174 93 57 75 36 27 121 91 128 40 78 96 159 77 101 116 110 147 160 54 140 105 151 32 146 131 12 90 179 176 39 94 86 76 35 31 102 28 149 63 162 79 66 178 18 126 25 108 2 120 82 103 83 106 115 62 74 155 20 11 60 41 124 52 166 158 42 67 10 59 58 156 21 138 132 19 9 53 17 14 7 161 56 33 139 45 122 24 81 38 8 135 50 69 16 3 154 88 1 4 143 15 5 6 97 43 > 45 1 -0.18 10 0.42 12 0.27 13 0.3 14 0.27 15 0.27 16 0.27 17 0.27 18 -0.14 19 0.3 2 -0.18 20 0.28 21 0.27 22 0.06 23 0.57 24 -0.15 25 -0.15 26 0.2 28 0.18 29 -0.15 3 -0.56 30 0.57 31 0.18 32 -0.14 33 -0.15 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 0.14 39 0.14 4 -0.57 5 -0.57 6 -0.81 61 0.15 62 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.37 72 0.37 73 0.15 8 -0.66 9 -0.8 > 12.4 > 11 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 donor 6 18 24 25 28 29 31 rings 6 3 8 10 13 19 20 rings 6 32 33 34 35 36 37 rings 6 6 7 14 15 16 17 rings > 39 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 042DE3000000000D > 101.2545 > 55.823 > 10675989 125 18129103492398319504 10721379 63 18409731737801504122 11421498 54 18411985720097132182 11534866 41 18042125513498472291 131258 38 18118683206221442236 131258 43 18126007053802884526 13383668 262 18052239976923792443 13533116 47 18188213113633448319 13692115 27 17976819788006251574 14068700 675 18047187453846411314 15351339 4 17917438652202554809 15439362 3 17836646697029766508 15484559 13 18271532012967916006 18681886 176 16845296089254952367 19315092 285 17823691967183030250 19319366 153 18338236067468026054 21344244 78 18199453381895874714 24893992 56 18268710683485121335 376196 1 17199093775777324600 4394409 98 16892855125692490413 513532 50 16200154343239220609 70251023 43 18058465222290588902 86090 222 18053111906053484443 9896288 288 16322307083161989521 > 768.81 13.84 7.3 3.06 47.03 4.17 1.5 5.93 -4.29 -11.54 4.49 -3.09 -0.6 -2.75 > 1598.264 > 439.5 > 2 5 10 $$$$