54567390 -OEChem-04242423353D 81 84 0 1 0 0 0 0 0999 V2000 -2.0523 1.9821 1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 3.4324 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 -2.8147 0.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9503 -4.0486 -1.7039 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 0.9950 -0.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 0.6823 1.4410 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0959 0.2764 2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 -1.0757 2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7679 0.7316 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9304 -2.2592 2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9536 0.8647 -2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 -0.8407 -1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0644 -0.1896 -2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 0.8185 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 -0.2323 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 -2.1575 -1.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 -3.5875 2.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1317 1.1498 -0.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6896 -0.0276 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 1.5342 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 0.0318 -1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 0.0158 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9217 1.5776 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7382 -3.3842 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7379 2.0695 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 2.3395 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7305 -0.0246 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1224 -0.0979 -3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2416 -0.5898 -0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 2.2474 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3924 1.8723 0.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7763 -4.7699 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -3.4430 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 0.9829 1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 3.2450 0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 1.0719 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 3.3340 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1162 0.2553 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6892 1.5309 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2215 -3.4982 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 -0.0884 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 0.2687 3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 1.0506 3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 -1.0691 2.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 -1.2123 3.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6424 -2.1760 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -2.2496 3.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3957 1.8707 -2.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5369 0.7348 -3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6174 -1.1913 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4933 -2.2370 -2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 -2.2160 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -3.6834 3.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 -3.6123 2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -0.6586 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9594 2.1402 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 -0.1419 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6556 -0.5822 -2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7817 2.2126 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 -4.2917 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 -3.3803 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5790 -0.7107 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0400 -0.2580 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1071 0.9940 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8906 -0.8672 -3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6687 -0.2453 -4.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6163 0.8797 -3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5783 -1.5373 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 2.8058 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8741 -4.7920 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4708 -4.7217 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 -5.7088 2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7039 -4.3374 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6507 -2.5744 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 0.0740 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9083 4.0939 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 0.2254 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 4.2567 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1687 0.0027 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4264 2.1752 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 -2.8296 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 25 1 0 0 0 0 2 26 2 0 0 0 0 3 40 1 0 0 0 0 3 81 1 0 0 0 0 4 40 2 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 19 2 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 50 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 29 1 0 0 0 0 16 24 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 32 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 21 2 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 20 23 2 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 33 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 30 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 38 2 0 0 0 0 29 68 1 0 0 0 0 30 36 2 0 0 0 0 30 37 1 0 0 0 0 31 39 2 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 40 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 36 1 0 0 0 0 34 75 1 0 0 0 0 35 37 2 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 38 39 1 0 0 0 0 38 79 1 0 0 0 0 39 80 1 0 0 0 0 M END > 54567390 > 1.6 > 3 177 140 192 121 135 251 193 44 227 42 212 98 127 89 223 39 235 257 13 38 162 171 182 252 64 181 155 256 79 55 68 259 66 180 205 230 130 8 208 72 112 146 228 11 102 110 178 218 151 185 94 184 224 202 186 187 29 47 10 48 103 125 241 84 168 129 61 116 36 106 9 238 52 14 154 113 195 159 248 174 179 167 247 90 222 254 243 5 4 76 206 119 87 242 141 170 136 41 2 211 226 109 19 75 158 46 107 214 133 229 152 198 77 245 237 21 23 144 139 71 219 196 81 33 210 20 83 209 231 26 156 27 253 189 120 199 188 225 40 134 217 166 122 100 203 53 173 91 97 201 249 62 132 69 118 149 115 183 60 145 73 49 65 117 142 78 28 128 25 190 24 67 221 57 147 88 176 164 80 150 197 101 137 239 30 16 240 114 105 131 160 51 108 148 207 163 7 86 50 37 34 246 244 250 258 191 200 54 95 93 172 56 216 59 124 32 12 260 255 233 232 82 31 35 17 175 157 138 194 18 236 58 143 215 220 92 96 104 70 1 126 85 153 45 123 99 74 161 204 213 165 6 63 15 261 43 234 22 111 169 > 45 1 -0.36 11 0.14 12 -0.18 14 -0.14 15 -0.2 16 0.18 18 -0.24 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.08 26 0.57 29 -0.11 3 -0.65 30 0.09 31 -0.18 33 0.06 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.66 5 0.33 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.42 68 0.15 69 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.15 81 0.5 9 -0.14 > 15 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 cation 3 13 27 28 hydrophobe 3 3 4 40 anion 4 7 8 10 17 hydrophobe 5 5 12 15 18 21 rings 6 25 30 34 35 36 37 rings 6 5 15 29 31 38 39 rings 6 9 14 19 20 22 23 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0340A1DE00000003 > 96.3633 > 66.131 > 11135926 11 18412550907147967449 13692114 37 17917704696580153966 14017579 90 17900830657839683541 14068700 675 15626216957980062753 14394314 77 17988369161102215657 15183329 4 18409160000720093341 19315092 285 17274814710377126040 19841028 212 17988360369134784134 20775438 99 18341052896121174770 21133410 171 17465917403724037266 23572383 38 18336279976431926754 3418910 222 13326577405795994914 4173938 188 17131539627042817506 437795 96 18337405918888126546 45266715 3 18408599249684069042 474113 269 17823122447121116776 6009941 240 18187083974977931190 613672 6 18409459068046249112 > 794.72 24.01 4.9 2.81 12.66 5.46 0.46 -2.9 -17.66 -3.3 1.99 7.06 2.04 4.63 > 1684.179 > 443.2 > 2 5 10 $$$$