59522528 -OEChem-10101916113D 75 81 0 1 0 0 0 0 0999 V2000 5.0575 1.4913 2.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5597 -0.6793 -1.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 -1.0624 2.0491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 -2.9249 -1.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -2.3037 0.2953 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 0.0778 0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 -1.8147 0.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 -2.8284 -1.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1954 -2.9447 -1.5966 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6467 -1.9876 0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2421 0.2828 -0.8801 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 0.4844 1.4931 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -1.0083 0.7106 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0398 -2.3156 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9776 -1.1449 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 -3.4599 1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 -3.5887 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -2.3394 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 0.1177 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 1.1940 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -1.9831 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2302 2.0222 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 1.3714 -1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -2.6049 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2718 -1.2006 2.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 -1.6212 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8234 3.2419 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1304 1.9061 -2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5187 -2.6430 -1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 -1.6572 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -3.6065 -2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 3.1413 -1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5897 3.8026 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 0.2646 2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3021 -0.1984 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1297 1.4629 2.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 1.5887 -1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8797 1.7882 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 2.4075 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 2.9216 2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 2.1729 -2.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2209 2.5477 2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1398 3.7716 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 3.5287 -2.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0951 4.3292 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9439 -0.7774 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -2.2169 1.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 -2.5664 -0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 -0.2238 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 -1.2658 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 -3.2822 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -4.4004 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 -3.9137 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2518 -4.3609 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -1.6015 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 -1.5187 2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2471 1.3983 -3.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 3.7508 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7442 -2.2410 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -1.9331 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -4.5536 -2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -2.9594 -3.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -3.8112 -3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0760 4.7623 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3426 3.6006 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 3.2417 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 3.3334 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 3.3542 3.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 1.5679 -3.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2326 2.9610 2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 1.8939 3.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5024 3.3559 2.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4001 4.4195 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 3.9560 -3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3161 5.3824 -1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 19 2 0 0 0 0 3 26 2 0 0 0 0 4 29 2 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 18 2 0 0 0 0 8 24 1 0 0 0 0 9 24 1 0 0 0 0 9 29 1 0 0 0 0 9 31 1 0 0 0 0 10 26 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 35 2 0 0 0 0 11 37 1 0 0 0 0 12 35 1 0 0 0 0 12 38 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 25 34 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 33 1 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 30 35 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 64 1 0 0 0 0 34 36 3 0 0 0 0 36 40 1 0 0 0 0 37 39 1 0 0 0 0 37 41 2 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 43 2 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 44 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 43 45 1 0 0 0 0 43 73 1 0 0 0 0 44 45 2 0 0 0 0 44 74 1 0 0 0 0 45 75 1 0 0 0 0 M END > 59522528 > 1 > 1 50 92 251 135 266 244 79 204 141 171 84 286 306 61 34 95 278 314 51 255 228 257 118 192 279 229 281 276 303 242 299 54 153 85 197 80 222 174 289 193 138 293 283 26 159 82 241 115 168 81 264 184 225 90 139 259 83 172 296 304 291 158 202 169 231 173 75 68 147 273 206 88 44 186 311 238 216 312 270 298 260 301 52 99 55 178 143 17 165 284 218 274 247 78 122 148 232 136 220 195 179 76 271 310 120 164 280 121 223 308 302 275 196 98 119 100 10 48 261 102 227 249 300 97 297 268 199 71 294 248 87 150 53 309 130 224 217 160 124 157 191 282 315 72 103 29 145 180 152 277 108 213 151 201 253 23 209 272 149 156 112 137 77 269 287 93 221 109 237 295 125 35 13 129 56 205 104 256 239 198 63 9 207 117 142 154 33 245 161 215 24 250 57 43 123 96 183 177 110 211 182 113 37 313 106 162 45 214 267 91 155 20 28 226 219 49 86 132 67 243 188 105 246 144 38 285 146 62 18 265 126 210 14 101 263 31 292 74 39 208 73 89 128 236 252 133 258 190 230 21 262 163 167 70 176 127 107 181 16 187 212 240 114 27 59 60 116 36 185 290 64 15 305 189 194 32 58 66 30 170 94 41 46 42 6 233 254 3 65 69 111 40 22 200 7 235 307 5 166 47 288 131 134 234 19 203 4 175 8 25 140 2 12 11 > 50 1 -0.57 10 -0.42 11 -0.62 12 -0.62 13 0.3 15 0.37 17 0.37 18 0.27 19 0.54 2 -0.57 20 0.54 21 -0.24 22 0.09 23 0.09 24 0.29 25 0.46 26 0.71 27 -0.15 28 -0.15 29 0.69 3 -0.57 30 0.44 31 0.3 32 -0.15 33 -0.15 34 -0.2 35 0.48 36 -0.2 37 0.31 38 0.17 4 -0.57 40 0.2 41 -0.15 42 0.14 43 -0.15 44 -0.15 45 -0.15 5 -0.82 57 0.15 58 0.15 6 -0.42 64 0.15 65 0.15 69 0.15 7 0.05 73 0.15 74 0.15 75 0.15 8 -0.57 9 -0.42 > 6.4 > 15 1 1 acceptor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 40 hydrophobe 3 11 12 35 cation 4 5 7 8 18 cation 5 6 19 20 22 23 rings 5 7 8 18 21 24 rings 6 11 12 35 37 38 39 rings 6 22 23 27 28 32 33 rings 6 37 39 41 43 44 45 rings 6 5 13 14 15 16 17 rings 6 9 10 21 24 26 29 rings > 45 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 038C3DE000000001 > 111.7104 > 76.367 > 10554248 39 17986948553366290551 11621639 254 18340194268661863877 117089 54 9727637219887400316 12013929 29 18335422314312653988 12422481 6 17895475821828046343 12975358 362 18123485894983394001 13690498 29 17630602547416723383 13782708 43 11527944547645541330 14904525 67 18260545610867770972 15950262 2 18260268512452269619 18603816 31 11239734005943148439 19053607 189 18335410293026532592 21223535 225 18335980991032286556 21792964 463 18187377553484075972 21814621 53 17169560605776622003 23191077 185 18336253596606534443 23569914 2 17536267614785561885 25025965 108 12317808361756732828 3418910 222 18043818799859180615 3504750 166 9222693075630445622 354706 132 18195254532374267398 50009960 94 9655299186038540020 50677037 204 18040709260279201917 6036956 94 18268150851726235153 6058803 2 18267277937919891438 6201320 77 10591175012606080237 6677587 24 15696572568269133584 > 862.75 22.79 6.11 2.6 14.52 1.37 -0.26 28.54 -6.98 -1.16 -2.41 -1.77 0.71 -1.84 > 1919.532 > 454.4 > 2 5 10 $$$$