23647194 -OEChem-03292402013D 57 61 0 1 0 0 0 0 0999 V2000 -4.5002 -5.8063 1.3952 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 -4.7778 0.5830 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 1.7674 -2.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 -3.4969 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4306 3.3237 -0.0166 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0969 2.7054 -0.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 0.2990 -0.7433 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8607 -2.7766 -0.7901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 3.2992 -0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3346 2.3768 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4799 4.5793 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 4.3482 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 2.6875 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6799 3.7456 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1374 1.6152 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 1.9572 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 1.4424 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 0.1019 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 2.0206 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 1.1745 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -0.5892 -1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8294 -0.9332 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1090 1.2184 1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 -1.6311 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9172 -0.8686 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 0.1897 1.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0378 -1.5454 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 -2.7533 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 -3.2227 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -2.5562 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 -3.3321 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5283 -4.5624 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 3.5437 -1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 1.7325 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 1.7385 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 4.8088 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 5.4295 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4482 5.2824 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 3.9963 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3811 2.1988 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 2.7893 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8889 4.3474 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4004 4.4205 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6215 3.2713 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4522 0.7654 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 2.0178 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 1.2137 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 2.9456 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7726 -0.0301 -2.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 -1.0619 -2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 -1.7631 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 2.0375 2.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6654 -1.6570 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9115 0.2182 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -0.7312 -1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 -1.5594 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9649 -2.9984 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 14 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 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 M END > 23647194 > 1 > 1 100 50 28 137 227 171 134 9 203 201 17 91 13 274 56 96 46 65 231 157 232 12 18 39 110 204 109 16 267 210 263 256 276 74 282 174 82 202 247 208 250 118 48 19 64 142 6 249 192 181 69 85 123 94 212 51 128 225 260 172 138 155 158 87 240 233 59 262 266 10 189 105 52 63 154 215 222 193 230 37 145 140 5 175 196 151 54 166 178 121 80 229 252 188 200 97 269 44 66 35 251 83 144 8 228 149 277 57 147 88 184 173 22 98 20 168 41 272 234 38 226 24 254 104 125 279 61 58 119 84 78 187 165 198 242 220 257 25 126 71 77 159 40 170 67 60 93 206 124 148 135 261 176 213 271 36 113 114 280 205 43 221 156 191 30 239 278 115 182 75 141 90 281 14 160 214 199 264 197 76 131 3 237 246 53 72 243 275 248 86 217 216 7 186 55 73 245 235 15 2 31 152 236 161 259 23 21 70 107 209 185 163 167 270 223 244 81 68 139 190 241 34 273 136 211 253 45 130 146 207 116 11 238 219 265 129 108 4 89 183 111 218 26 120 33 153 164 179 117 32 143 255 29 99 258 103 133 92 49 112 122 106 132 268 195 101 62 177 27 79 127 162 102 95 169 224 150 180 47 194 42 > 37 1 -0.12 10 0.27 12 0.27 13 0.27 16 0.71 17 -0.24 18 -0.15 19 -0.15 2 -0.08 21 0.44 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.04 3 -0.57 30 -0.15 31 -0.15 32 0.16 4 -0.02 41 0.37 48 0.15 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 7 0.05 8 -0.41 9 0.3 > 8 > 11 1 3 acceptor 1 5 cation 1 6 donor 1 7 cation 1 8 acceptor 3 13 14 15 hydrophobe 5 2 29 30 31 32 rings 5 4 8 24 27 28 rings 5 5 9 10 11 12 rings 5 7 17 18 19 20 rings 6 18 20 22 23 25 26 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0168D3DA00000001 > 48.2404 > 55.917 > 10074138 170 18194655186324479320 10316853 100 18196098737406446884 11070050 100 17842536471670879376 11093857 5 18194986053562418969 11093857 51 17467668929978229055 11456790 92 17972037205158454939 114674 6 17908710535622049573 12788726 201 18118972627146158684 12969540 37 17039514587837254148 1361 2 18193845843257283601 13692114 37 18341889645907000903 13947930 73 17895777191689091731 14866123 147 18265040350389507858 15347590 135 17987235530533945529 15475509 84 18120934176879748405 16114785 44 17557953369157043942 20764821 26 18265072360869922765 21136928 87 18118409441830140123 21344244 78 17904753732913723386 22956985 138 17251742361175862402 23845131 108 18193830436291376708 238918 7 18272937102470178510 244849 19 17846511300921293670 24893989 43 15084482046345666064 3383291 50 18409732855584946321 345986 75 17826483803932394890 3882209 13 17910653682565423023 4340502 62 18057881342972427348 563151 248 18043233658083879346 653340 110 18413105069556109426 66674814 147 18263343894416190669 7097593 13 17471844179693890838 79837 15 18339640040473515633 9777508 108 18340206293552205974 > 632.6 12.1 8.76 1.39 6.25 1.76 0.07 1.24 -6.57 -18.59 -2.51 1.09 0.19 1.19 > 1363.201 > 354 > 2 5 10 $$$$