52921971 -OEChem-03292407213D 51 51 0 1 0 0 0 0 0999 V2000 -4.6956 1.2276 -1.2008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -2.8912 -2.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9284 -1.6443 -1.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7219 0.1773 -0.2459 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9448 1.4555 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7671 -0.7884 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 0.4601 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 2.5031 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 3.0285 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 2.7165 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4659 2.0885 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1388 -0.9985 1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0131 -0.3000 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 2.7896 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3721 2.2221 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -1.3732 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 -1.1423 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3258 2.4627 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 -1.4949 1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 -2.7751 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -1.7305 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -3.4493 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1457 -2.5439 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 -0.3504 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 1.2835 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 2.1863 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 3.0114 -1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9641 1.4336 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2741 2.6258 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6705 4.1147 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 2.1858 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9966 3.7829 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0956 2.0068 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4235 -1.6611 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0848 -0.2722 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 3.2339 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 1.1505 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 2.7363 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 -2.0567 2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 -0.5193 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 3.5297 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9903 1.9360 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3275 2.1007 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1827 -0.7296 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6695 -1.0849 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8828 -2.5237 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -3.4964 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -2.3922 2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1998 -3.7892 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -4.3315 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -2.3263 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 12 1 0 0 0 0 6 16 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > 52921971 > 1 > 1 38 129 104 8 81 72 95 158 18 157 7 32 49 107 108 63 93 55 132 69 112 79 42 173 68 86 100 60 36 153 170 48 116 83 123 147 142 149 43 47 166 155 65 118 46 52 176 145 138 146 2 76 109 51 122 5 180 44 12 115 131 80 98 62 162 171 105 172 174 136 148 29 88 128 31 58 84 110 114 103 159 167 34 163 127 9 66 92 75 97 177 54 50 3 119 168 53 160 85 17 137 106 121 96 73 134 143 94 77 21 113 40 117 22 90 141 144 61 139 165 39 71 133 4 111 78 169 20 11 45 33 101 70 89 13 30 91 102 135 56 125 57 82 25 175 74 99 150 6 179 152 124 178 130 35 28 41 23 15 151 59 184 182 24 14 67 126 27 26 16 156 37 181 64 87 161 10 19 154 164 183 140 120 > 26 1 -0.57 11 -0.29 12 -0.15 13 -0.14 14 -0.29 16 -0.15 17 -0.15 19 0.14 2 -0.65 21 -0.29 22 0.06 23 0.66 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 0.2 40 0.15 48 0.15 5 0.14 51 0.5 6 -0.14 7 0.49 9 0.14 > 11.2 > 8 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 4 6 7 12 13 rings 5 8 9 10 14 15 hydrophobe > 23 > 1 > 0 > 3 > 0 > 0 > 1 > 46 > 0327867300000001 > 18.1836 > 40.654 > 11524674 6 18127968810021373116 11578080 2 16010965655266262542 13402501 40 18333448772634903928 15006816 218 18187927343304209297 20600515 1 17110964208201967352 20642791 35 18044083567487079593 20905425 154 18260824865509977968 21141583 151 17831862343831237802 22182313 1 18040437703056742329 23557571 272 17905882574630732674 23559900 14 18114471054332032214 238918 7 18338232782150230128 3298306 158 18336269053982206172 4093350 32 18202002110595357337 532947 4 18334007303135237417 59755656 215 18333444340107438848 6287921 2 18202561748332525394 > 455.72 9.2 4.82 1.89 2.49 0.59 -0.68 -3.83 2.51 -6.02 -1.39 -0.88 1.17 2.79 > 905.031 > 268.9 > 2 5 10 $$$$