4103876 -OEChem-05181304533D 74 78 0 1 0 0 0 0 0999 V2000 -4.0850 0.2796 2.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4971 2.7746 -0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -1.5301 -0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -5.9589 -1.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 2.9949 -0.3441 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.6531 1.5276 0.7092 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 0.3718 0.2343 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 0.5652 -0.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 -1.7021 0.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9506 3.9814 0.7466 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1717 2.8298 -1.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5996 4.0691 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 3.9628 0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 2.8459 -1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 2.7564 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 1.5511 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 2.7004 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8607 0.4410 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9887 0.3596 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 -0.7865 -0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -0.8566 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 1.4075 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 3.7121 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3404 1.1390 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 3.4436 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 2.1570 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 1.8776 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -1.0134 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 0.1265 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9091 -0.3787 0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -3.0925 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1024 -1.5857 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6174 -3.8400 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -3.6765 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 -2.1040 2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -5.2105 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2218 -5.0470 1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 -5.8140 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 -5.2782 -2.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 4.8690 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 2.8639 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6921 4.1142 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 4.9797 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 4.9668 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 3.7588 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 3.6823 -2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3335 1.9281 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4981 2.9941 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 2.5353 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8073 0.4283 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 -1.6593 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 -1.7748 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 4.7209 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 0.1571 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 4.2490 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8737 0.6706 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3767 -0.1260 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 -1.1814 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0830 0.9593 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 -0.6665 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9693 -0.6510 0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8308 0.4291 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0462 -1.3170 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 -2.3896 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -3.3341 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 -3.0894 2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6685 -2.4192 2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -2.9659 2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5575 -1.3327 3.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 -5.5170 2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -6.8811 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -4.8402 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 -6.0279 -3.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1042 -4.5423 -3.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 27 2 0 0 0 0 3 28 2 0 0 0 0 4 36 1 0 0 0 0 4 39 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 7 56 1 0 0 0 0 8 27 1 0 0 0 0 8 29 1 0 0 0 0 8 57 1 0 0 0 0 9 28 1 0 0 0 0 9 31 1 0 0 0 0 9 58 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 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 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 36 1 0 0 0 0 33 65 1 0 0 0 0 34 37 2 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 M END > 4103876 > 1.2 > 22 88 118 270 168 229 134 157 6 147 78 103 58 223 183 156 120 32 41 241 129 296 248 136 57 95 240 165 11 81 169 151 117 76 261 153 290 159 66 237 288 115 42 61 205 99 236 145 202 127 154 292 39 60 119 109 44 284 178 158 121 239 12 272 253 10 48 208 234 144 224 46 100 140 13 162 96 116 265 260 108 286 231 110 93 139 141 276 279 186 114 273 128 152 143 275 263 74 5 295 126 125 198 9 245 215 79 268 107 84 20 274 244 294 62 252 4 104 201 113 130 146 106 142 256 219 291 133 92 181 233 124 161 227 264 257 17 80 59 258 222 86 166 56 277 289 73 27 254 122 255 8 111 197 91 182 164 243 226 83 204 150 131 85 214 138 220 163 50 285 203 71 207 149 167 242 160 246 192 75 212 250 38 249 82 16 102 30 191 259 132 251 64 67 179 247 196 283 190 55 228 200 90 63 235 29 185 230 87 195 25 135 206 105 269 40 188 69 282 68 65 194 184 238 293 49 281 211 193 155 266 287 262 23 2 267 278 45 216 187 37 217 43 280 35 24 77 232 123 209 70 1 213 225 54 148 175 28 271 3 98 52 137 26 15 101 218 180 7 221 171 14 112 36 72 47 199 33 189 176 94 53 173 210 51 89 172 34 18 19 97 177 31 170 174 21 > 47 1 -0.57 11 0.14 13 0.37 14 0.37 15 0.3 16 -0.03 17 0.1 18 -0.15 19 0.62 2 -0.57 20 -0.15 21 -0.14 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 0.54 28 0.69 29 0.3 3 -0.57 31 0.12 33 -0.15 34 -0.15 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.36 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.37 57 0.37 58 0.37 6 -0.47 65 0.15 66 0.15 7 -0.55 70 0.15 71 0.15 8 -0.73 9 -0.55 > 12 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 cation 1 7 donor 1 8 donor 1 9 donor 6 17 22 23 24 25 26 rings 6 31 33 34 36 37 38 rings 6 5 10 11 12 13 14 rings 6 6 10 11 12 15 16 rings 6 6 16 18 19 20 21 rings > 39 > 0 > 2 > 0 > 0 > 0 > 1 > 6 > 003E9EC400000016 > 130.9373 > 72.586 > 10462674 296 17334495403503047998 12608794 3 18269578124628294801 13165053 137 18266168440170528523 14363568 33 17547033831323807385 15361156 5 17898023558395812996 15968369 26 18049168769899712150 19301676 85 18121210141873166567 19311894 1 18264489661997614922 20775530 9 17183060787663068145 22223350 30 18055635272433917801 3383291 50 18339074888050983210 70251023 43 17183907411331931323 > 754.22 12.26 9.44 1.78 25.56 14.03 -0.22 -4.58 -4.67 -5.5 2.64 -0.27 1.56 -0.89 > 1621.377 > 407.3 > 2 5 10 $$$$