69288008 -OEChem-04262423403D 72 75 0 0 0 0 0 0 0999 V2000 7.8161 1.6298 0.7243 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8632 1.8462 0.9505 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 -0.3982 2.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 2.5152 -1.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4081 -0.2357 0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4666 -0.0721 -2.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 -3.0845 -0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -1.6472 1.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 1.3205 0.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 2.5545 -0.8962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -2.4002 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4533 -1.6640 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -3.7994 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 -1.7028 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -3.7671 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -3.1076 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0763 -2.4364 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8095 -4.5433 -2.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6863 -0.6972 1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 -0.0295 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -0.6114 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6049 0.4255 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 1.6092 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8645 2.2927 1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8587 0.2693 -0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 -2.0512 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 2.9907 -0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0866 0.0612 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 2.3238 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 2.1334 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3739 -0.0864 -0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 2.2637 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 2.1642 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 2.2976 -1.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7029 -0.3865 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0118 2.1366 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 1.8864 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8712 -2.5041 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 -2.1362 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -0.6242 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -4.2836 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -4.4179 1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -1.2126 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -1.1025 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -3.2955 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9197 -4.8187 -0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -2.5514 -2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1355 -1.7881 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 -2.8074 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0099 -1.3459 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 -2.6398 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2686 -5.2071 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8389 -4.9555 -2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -4.5865 -3.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 2.0630 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 3.2889 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 -0.5865 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0335 1.1292 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -2.6052 -0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 -2.4604 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 -2.2542 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1825 3.0322 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4743 3.4455 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 3.6134 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9604 -0.8356 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1939 0.9251 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0505 1.9338 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1888 2.5006 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9572 0.5015 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7319 -1.2844 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4337 -0.4959 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7717 2.2018 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 33 1 0 0 0 0 2 37 1 0 0 0 0 3 19 2 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 31 1 0 0 0 0 5 35 1 0 0 0 0 6 31 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 48 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 29 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 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 31 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 30 32 2 0 0 0 0 30 67 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 M END > 69288008 > 1.2 > 6 42 136 264 135 124 175 176 186 11 50 127 152 132 60 26 23 230 55 259 219 69 74 220 262 93 154 123 103 195 88 169 121 58 202 112 143 234 108 257 198 113 116 15 226 204 260 3 147 210 106 160 150 57 239 13 24 100 187 168 130 216 215 126 43 253 214 75 241 33 228 37 20 218 200 101 247 79 81 48 56 151 77 256 95 144 82 238 206 92 201 197 133 179 73 255 251 159 22 242 109 27 117 64 166 98 84 145 224 32 34 258 118 254 25 263 161 196 163 96 203 70 188 52 61 38 140 105 265 199 102 189 30 249 114 125 139 235 172 194 7 134 128 63 91 148 184 155 245 165 211 41 31 53 115 205 171 212 164 122 131 173 158 68 153 90 191 111 266 72 208 178 14 232 76 183 138 225 185 94 209 51 67 10 157 267 59 18 207 9 181 221 192 119 248 1 35 104 71 182 236 5 190 193 213 237 29 244 156 36 16 99 89 137 46 142 45 62 227 217 78 170 167 49 19 261 252 146 120 47 39 141 107 174 65 240 222 8 4 40 44 162 28 233 80 66 246 110 83 54 21 129 180 229 149 2 223 177 250 85 86 231 243 12 97 17 87 > 37 1 -0.12 10 -0.41 11 0.3 14 0.27 15 0.27 16 0.27 19 0.71 2 -0.08 20 -0.24 21 -0.18 22 -0.18 23 -0.33 24 0.44 25 0.18 26 0.18 27 0.18 28 0.06 29 0.11 3 -0.57 30 -0.15 31 0.66 32 0.14 33 0.04 34 -0.15 35 0.28 36 -0.15 37 0.16 4 -0.02 48 0.37 5 -0.43 6 -0.57 67 0.15 68 0.15 7 -0.81 72 0.15 8 -0.73 9 0.05 > 12.2 > 11 1 10 acceptor 1 3 acceptor 1 6 acceptor 1 7 cation 1 8 donor 1 9 cation 3 16 17 18 hydrophobe 5 2 33 34 36 37 rings 5 4 10 29 30 32 rings 5 9 20 21 22 23 rings 6 7 11 12 13 14 15 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0421404800000006 > 42.8493 > 55.821 > 11513181 2 18341619192302103782 11763715 3 17203051751043294323 12156800 1 16842725470568228294 12522641 33 18409449223543090372 12838863 1 18263359193248363226 13533116 47 18343862208638272837 1361 2 18411700976191308526 13617811 41 18187081789003978677 13692114 37 18270671091495589528 14117953 113 18259987094059317788 14118638 360 18341610400530526085 15219648 73 16056610811732303676 15444296 9 18040988553691613652 15840311 113 14056716876949855812 16067689 302 18411145762392164311 19315092 285 17560242414927275956 20642791 35 18047197354035724096 20775438 99 18412536630735639767 21133410 38 18128838394173054498 21344244 246 18411983550663673222 22311459 1 18336545014801676865 238918 7 18270976747386278518 3298306 158 18337958999507295928 4017518 198 18271815674911363398 4066623 53 17968657099817417118 4112364 45 12252189579843756719 4280585 95 17976260137141055522 45266715 3 18335707126753429070 46194498 28 18339358565734487167 5085150 59 18338794624365975760 5265222 85 18047484593149034220 57828716 16 14418428740519828601 59755656 215 18334852844498832205 70251023 43 18197784301912407614 > 723.76 19.29 5.12 1.87 34.97 4.64 0.17 -4.67 -8.79 -8.91 -1.52 -0.98 0.96 1.26 > 1506.153 > 418.3 > 2 5 10 $$$$