71775459 -OEChem-05052420443D 59 59 0 1 0 0 0 0 0999 V2000 3.4246 2.5909 -0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 3.6729 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 -3.3807 0.3237 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5706 -1.2303 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2046 -2.1005 -1.2161 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 1.5630 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4634 1.2365 -0.0812 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2561 2.5162 0.2173 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3080 3.6527 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0327 0.7442 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 3.0390 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 0.8684 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 0.0330 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 0.0114 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 -1.0497 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 0.1043 0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -2.2577 0.6088 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4784 -2.5978 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9401 -0.7159 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 -1.4396 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3001 -0.5411 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 -1.7487 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8687 -0.6215 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3706 -1.3753 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2261 -0.9738 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0245 1.4629 1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 1.0796 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5433 2.5792 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 3.9452 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 4.5216 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 -0.3134 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 1.0603 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7235 1.9077 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 0.5498 1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 0.0546 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1274 -1.0372 -0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5433 0.3183 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 3.4480 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 -1.0796 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -0.2071 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 1.1578 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 -2.1310 1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8467 -3.4791 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -2.9017 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 -0.4308 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6575 -1.7762 -0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0911 -0.5442 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 -1.1878 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2380 -2.6657 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7677 -1.9556 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6057 0.5097 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2331 -0.8464 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3454 -3.1868 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 -0.4231 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 0.3004 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6344 -1.8760 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1525 -1.1474 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9343 -0.1558 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2698 -1.7711 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 3 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 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 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 71775459 > 1.2 > 1 104 56 121 153 58 8 80 16 174 102 190 149 147 6 175 159 200 203 54 183 185 216 110 88 155 21 76 65 122 209 150 177 53 105 172 60 7 199 116 201 140 33 207 18 158 197 63 50 184 178 25 205 123 15 78 68 211 195 55 9 157 212 70 128 62 194 165 164 45 143 44 120 57 144 127 19 214 192 193 118 48 138 64 29 115 167 100 81 146 166 98 39 133 145 215 23 67 2 108 94 156 26 109 97 61 84 213 208 51 171 35 101 161 132 176 11 126 27 187 106 131 90 91 202 180 152 188 49 31 32 142 30 196 130 66 38 107 160 89 93 173 151 125 168 204 74 75 135 162 34 43 3 154 117 77 191 99 69 83 17 40 206 47 179 92 141 129 12 36 170 103 137 24 95 87 113 42 46 14 181 111 41 37 72 182 148 28 59 71 85 112 198 163 169 139 79 96 10 13 73 86 20 124 52 82 134 4 136 189 210 119 114 186 5 22 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 3 > 1 > 0 > 1 > 0 > 1 > 3 > 044734E300000001 > 21.7281 > 66.031 > 10411042 1 18338234869172195456 12107183 9 18197787605501946657 12838863 1 18114741535416571154 13533116 47 18340485660353959353 13617811 41 18261395590188454252 13631057 29 18338518526377089752 14790565 3 16897367509219233104 15927050 60 17980481480239451900 16991971 28 18341622503315622670 16992752 21 18341057328553337036 20165401 70 18268707376888525671 21049683 271 18334859420304785204 21267235 1 18412263930265539201 255183 451 18410857650936328429 3421961 26 18411134740682870897 4461854 278 17918277566969656271 54039377 194 18412545401015854751 57527295 17 17604422978143511241 9962374 69 18339634642522966383 > 485.14 26.01 4.12 0.76 28.7 3 0.04 -26.66 4.18 -2.53 0.07 0.2 -0.13 -0.87 > 943.722 > 293.5 > 2 5 10 $$$$