3549608 -OEChem-05251321183D 40 42 0 1 0 0 0 0 0999 V2000 -1.7678 1.1146 1.7927 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2984 3.2625 -0.1560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 -2.1391 1.2457 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 0.1626 -0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -2.9268 0.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 -1.3187 -1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 1.8591 1.8796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -1.0561 -0.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -0.0469 1.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -1.6499 -0.1005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -2.1747 -0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2826 -3.1943 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -0.8578 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 -2.3989 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 -0.0021 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 -1.2223 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 1.0383 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 -0.0325 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2573 0.3223 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0396 2.0482 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2204 0.9773 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 0.8012 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -0.8519 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 1.1998 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 2.0177 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 2.3977 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5613 2.6708 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5501 -2.3571 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 -4.0273 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -3.5971 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3558 -0.8342 -1.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 0.2064 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9561 2.8604 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0494 0.9411 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 1.5375 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2298 0.6316 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3463 3.1000 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 -2.1650 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 3.5630 -2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 2.0156 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 11 1 0 0 0 0 3 16 1 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 23 1 0 0 0 0 6 38 1 0 0 0 0 7 22 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 32 1 0 0 0 0 10 16 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 33 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 24 26 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 26 27 2 0 0 0 0 26 37 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 3549608 > 0.8 > 1 217 219 98 6 237 40 243 171 205 203 154 134 116 104 248 74 129 123 160 127 52 67 93 156 227 39 161 84 42 136 107 140 214 168 212 45 249 144 25 36 87 121 10 141 250 164 222 105 213 236 38 106 33 196 89 188 138 63 68 77 27 30 146 200 238 225 128 113 59 79 194 207 185 66 216 182 80 8 221 78 251 148 174 247 228 90 252 60 110 234 64 22 50 126 46 75 202 108 229 18 245 14 71 145 58 101 70 193 208 37 157 158 166 133 85 99 167 181 175 96 191 57 155 244 231 34 69 235 72 220 122 28 183 11 117 135 82 230 215 190 100 204 209 32 206 83 43 120 172 97 26 109 186 223 56 165 53 211 31 189 119 142 199 103 232 9 201 118 21 149 241 195 51 44 218 49 92 139 178 65 132 41 242 137 4 95 187 124 86 226 224 3 61 102 198 176 114 20 13 169 170 184 239 173 88 19 130 29 233 73 152 131 12 17 197 112 35 115 125 143 153 81 246 24 76 94 47 5 48 240 147 180 16 62 162 2 23 111 177 91 7 179 210 192 163 151 55 15 150 54 159 > 35 1 -0.18 10 -0.62 11 0.29 12 0.06 13 0.57 14 0.57 15 0.12 16 0.65 17 0.18 18 -0.15 19 -0.12 2 -0.18 20 -0.15 21 -0.15 22 0.62 23 0.25 24 0.28 25 0.18 26 -0.29 27 -0.3 3 -0.37 31 0.15 32 0.37 33 0.15 34 0.15 37 0.15 38 0.45 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.53 7 -0.57 8 -0.24 9 -0.49 > 5.6 > 9 1 27 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 9 donor 5 8 11 12 13 14 rings 6 15 17 18 20 21 25 rings 6 9 10 16 19 22 23 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 12 > 003629A800000001 > 71.3374 > 45.671 > 10498660 4 18341889714415468122 12390115 104 18337680800989420735 12788726 201 17774721935695840153 13944108 23 17836931096709822473 14251764 75 18335706022472028137 14528608 73 18200300032014256221 14790565 3 18337675209158721149 14840074 17 17894635850563151229 14848178 96 18411132507014695788 14931854 50 17988926643751821944 15238133 3 18342163454736223608 1979834 28 13335025932769040505 20691028 202 18337953377369478949 21857420 4 14180486761620756677 23559900 14 18059286544286095646 27425 322 17894916221843503641 283562 15 18188767396332888587 2838139 119 18115018594159118461 3472631 163 18408605850816421822 350125 39 18337112384281057903 4058900 60 18195253209360738737 4258327 124 17968100875798729005 46194498 28 17272021049627617804 474 4 18260264144338355410 5104073 3 17894624864242380498 57724786 102 18188768340559911691 59682541 52 17346322549139307604 6034566 193 18114752632430266229 633830 44 18334571348179244990 7808743 9 18335699472625432420 > 524.82 14.22 3.74 1.51 2.15 0.37 -0.23 -14.13 4.14 -1.69 0.58 1.22 -0.66 -1.24 > 1101.669 > 299.7 > 2 5 10 $$$$