46902997 -OEChem-04182420433D 68 72 0 1 0 0 0 0 0999 V2000 -1.1102 1.9802 2.1420 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 1.0943 2.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2511 3.3513 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9411 1.7338 -2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6291 -4.1484 -1.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 1.9661 0.4478 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.7927 1.5495 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -1.5475 0.7985 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6689 -2.7839 -0.3927 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4605 -2.7719 0.6921 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0562 -0.4169 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 2.8241 -0.4037 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8754 3.4686 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 1.2086 2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8643 1.9963 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7876 1.9353 1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4071 0.6687 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 4.3714 -2.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2906 4.2559 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8579 0.6438 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0833 0.4777 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -0.7998 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 1.1621 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.3836 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 -1.5711 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 0.9850 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -0.5607 0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8496 0.1237 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9732 -3.9837 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2846 -0.0603 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 -3.9754 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1308 0.9725 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -1.2711 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 -3.8248 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4967 0.7457 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 -1.3976 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 -3.9104 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -4.1076 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 3.6441 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4663 2.7009 -2.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 0.1593 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9865 1.2378 3.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 3.0216 1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7695 1.6998 1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 0.5846 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 -0.1608 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 4.9334 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 3.8300 -2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 5.1040 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9384 3.6575 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 4.6680 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 5.0988 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7748 0.8694 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0890 0.8149 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 1.8055 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -0.9275 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 -1.3716 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 1.5102 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 -1.2209 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 -4.8397 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 -4.0907 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7791 1.9498 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -2.1262 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 -3.6711 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 1.5212 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6722 -2.3240 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -3.8374 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 -4.2306 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 15 2 0 0 0 0 5 31 1 0 0 0 0 5 38 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 11 35 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 36 2 0 0 0 0 33 63 1 0 0 0 0 34 37 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > 46902997 > 1.2 > 1 31 239 204 216 34 236 142 223 257 190 263 173 109 211 96 208 70 81 256 137 228 205 23 82 73 245 259 53 21 249 108 202 227 138 206 143 84 170 58 88 106 212 30 119 93 191 117 134 199 240 51 248 213 136 174 67 22 52 139 188 157 83 178 225 254 114 103 126 9 153 255 200 37 189 210 130 149 140 207 27 224 131 151 75 160 214 115 125 57 244 92 16 68 217 235 47 56 155 238 220 2 19 122 192 231 120 260 74 185 177 20 40 54 198 167 141 258 150 183 35 166 63 121 5 215 10 128 102 209 91 182 179 59 145 193 98 221 29 233 33 85 39 253 184 78 252 133 99 55 262 175 112 71 148 46 12 48 194 163 42 61 176 261 110 13 94 50 218 219 146 247 222 187 95 237 229 181 4 168 8 100 129 38 196 3 97 203 118 7 230 36 132 154 158 156 28 18 90 60 113 197 147 32 172 246 26 127 66 201 86 6 105 144 107 226 80 164 101 77 171 232 87 135 186 161 64 152 72 89 250 165 180 123 251 162 111 242 69 116 76 241 25 44 243 65 79 14 11 43 234 24 49 17 62 104 159 124 41 45 169 195 15 > 45 1 1.33 10 -0.42 11 -0.62 12 0.42 14 0.11 15 0.57 16 0.3 17 0.5 2 -0.65 20 0.48 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.3 26 -0.15 27 -0.15 29 0.44 3 -0.65 31 -0.04 32 -0.15 33 -0.15 34 -0.15 35 0.16 36 0.16 37 -0.15 38 -0.01 4 -0.57 5 -0.28 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.85 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 -0.23 9 0.31 > 9 > 11 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 13 18 19 hydrophobe 5 5 31 34 37 38 rings 5 8 9 10 22 25 rings 6 11 30 32 33 35 36 rings 6 21 23 24 26 27 28 rings 7 1 6 7 12 14 15 16 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02CBAED500000001 > 86.0369 > 55.844 > 10032420 55 17630591341577542232 10815517 723 18408042927239705998 11434127 23 17917430865896059364 12522641 33 18046051672179715677 13761468 95 18188758483721335678 14068700 675 18129097991287933103 14117953 113 18408882928353218119 14725015 67 18198340865735100823 14856354 85 17775007873064546568 15021287 119 17385725824700813142 15276724 80 18338796849048297766 15297060 5 18131356284765623219 15439362 3 17470998190773203844 19311894 1 18191862542628463938 19958102 18 18340488868325699798 20764821 26 16679220626564005119 21796203 349 17900013635233358113 22019808 20 17464784927894684165 354706 35 18047163299466336111 469060 322 18335717052248361195 5080951 261 18269817797204887654 5265222 85 18410289224540810728 56638632 33 18054229001557386505 70634741 139 18339643455795422508 7226269 152 18201721786095310922 > 732.51 13.79 6.31 1.89 31.3 3.57 -0.83 2.72 -0.03 -6.56 2.37 -1.77 -1.81 -0.68 > 1567.199 > 407.4 > 2 5 10 $$$$