70180215 -OEChem-04162405453D 60 62 0 1 0 0 0 0 0999 V2000 2.7784 2.1401 1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 1.1778 3.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8432 -0.9191 4.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 3.7011 0.6208 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -4.0892 -3.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 0.6533 1.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 0.9608 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4967 -0.4689 1.8104 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2497 0.4426 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 0.8535 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -0.9275 1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 0.6133 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 1.8498 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4222 -0.6399 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 2.9696 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 -1.7711 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 4.0785 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 -0.3939 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5459 -0.1106 3.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 1.5780 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 2.9227 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 -1.9642 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 3.9001 -2.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4367 4.0892 -3.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5032 -1.4100 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -3.1570 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 -1.1643 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0064 -2.9907 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -2.7156 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 -3.9361 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -1.9432 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -3.3290 -2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -1.2919 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 -0.6104 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 1.0025 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 0.2944 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3832 1.9103 1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 -0.0991 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -1.5321 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3761 1.9940 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 3.1363 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 5.0498 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 2.6476 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4089 1.4310 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -2.1957 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0913 4.6355 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 4.0403 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 2.9036 -2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 4.8989 -4.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 4.2427 -3.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 3.1443 -4.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4173 -1.1968 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 -3.6415 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -0.0863 -1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 -4.0140 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8562 -3.5282 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -5.0151 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -1.4580 -3.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 1.3629 4.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -3.5061 -4.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 1 0 0 0 0 2 59 1 0 0 0 0 3 19 2 0 0 0 0 4 21 2 0 0 0 0 5 32 1 0 0 0 0 5 60 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 26 2 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 18 25 2 0 0 0 0 20 43 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 52 1 0 0 0 0 26 30 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 M END > 70180215 > 1 > 1 155 192 248 251 37 113 62 210 250 240 40 102 118 108 232 107 18 80 185 130 142 178 83 179 14 114 213 77 257 31 168 234 183 163 164 65 221 255 211 26 63 82 140 247 228 207 254 224 191 256 41 252 116 12 202 99 84 129 39 131 95 146 165 117 93 121 125 115 127 48 73 180 120 212 243 100 89 88 144 29 219 152 172 132 20 90 249 30 137 10 7 238 38 135 32 242 76 136 72 241 81 246 160 176 237 217 148 23 162 214 233 55 111 229 134 35 258 50 45 25 139 147 106 15 145 201 51 119 227 74 36 57 182 173 177 98 110 49 161 169 236 259 87 206 92 174 203 9 21 226 122 190 22 189 149 27 105 103 253 218 200 126 17 109 79 59 216 193 67 128 8 70 231 16 197 43 11 156 225 239 245 188 69 151 78 167 209 60 68 71 205 123 133 13 52 170 124 199 75 46 154 141 153 94 33 64 171 159 196 244 195 56 5 166 85 184 158 104 143 235 181 6 230 194 187 186 3 86 175 150 215 112 223 198 4 101 2 34 208 47 204 61 53 96 157 58 91 44 97 42 28 220 222 24 66 138 54 19 > 40 1 -0.57 10 0.18 11 0.14 12 -0.18 13 0.63 15 0.06 16 -0.14 18 -0.15 19 0.66 2 -0.65 20 -0.3 21 0.51 22 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 4 -0.57 43 0.15 44 0.27 45 0.15 5 -0.53 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.5 6 -0.66 60 0.45 7 0.03 8 0.36 9 0.3 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 cation 1 7 donor 3 17 23 24 hydrophobe 3 2 3 19 anion 5 7 12 14 18 20 rings 6 14 18 22 25 28 29 rings 6 16 26 27 30 31 32 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 042EDD7700000001 > 65.131 > 61.052 > 10985338 15 16155709927639943633 11725454 13 11819865967278311888 11763715 3 13787174754159434714 12128747 34 17273686547423782857 12160290 23 17467353322633244248 12293681 25 17693342604815291652 13150687 139 17686909723212129532 13383661 66 16544430361996367703 14863182 85 18128533967033817648 150020 26 18060423491286361847 15484559 13 17320136837836541237 15664445 248 18186521041988016973 15815584 197 17603868974158749976 17974551 9 17130421281719977945 18681886 176 17832697246582290664 20775530 9 17844259418775800278 21716022 299 17772783582732202796 21860390 5 17823968137985510060 23559900 14 18340480162505741427 238 59 17828790634803061076 26353 1 18189070706389796156 3493558 16 13272240940925975002 4280585 95 18336828568252025218 5081480 168 18264230057410872905 57527452 28 17773613778799836132 6823239 73 18411975866967375955 > 619.24 8.54 6.24 3.56 15.15 3.15 -1.24 -7.55 2.67 -4.72 6.42 -4.73 0.08 1.06 > 1318.84 > 343.9 > 2 5 10 $$$$