53257011 -OEChem-04182420083D 40 42 0 0 0 0 0 0 0999 V2000 -3.2072 2.0949 1.9867 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2249 -1.8205 -1.2736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 0.2164 -1.3047 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -0.0645 -2.5751 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -2.4077 1.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -0.6680 1.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1963 -1.4500 -0.3944 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -1.7386 0.3728 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 1.3108 1.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -2.2142 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 -1.6351 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -0.7292 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3783 -1.4589 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 -0.5080 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -1.1181 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 -0.6759 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 0.2017 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 0.1732 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 1.4791 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 -0.2471 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9287 0.1406 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4610 2.3083 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3507 0.5819 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4414 1.8597 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2892 1.3536 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2322 2.4703 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 2.5453 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -3.1676 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 -2.4311 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 -0.9422 2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -1.8269 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -2.4002 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 -1.3179 1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1977 -0.7946 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 3.3068 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1238 0.2487 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2755 2.5052 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8425 1.3704 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 3.3709 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 3.5024 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 11 2 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 18 1 0 0 0 0 9 26 2 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 16 2 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 25 27 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 40 1 0 0 0 0 M END > 53257011 > 0.8 > 1 197 216 120 4 251 76 105 159 151 253 134 104 147 234 146 79 87 145 194 26 220 249 186 98 217 162 77 78 227 92 160 222 239 196 39 198 202 102 190 200 97 169 66 81 171 33 236 247 107 106 101 213 177 237 165 174 252 225 166 82 245 163 149 242 53 100 136 250 27 89 207 175 10 150 24 244 90 131 130 128 154 238 158 111 51 215 192 243 123 122 155 203 142 65 156 181 96 37 223 214 57 94 60 141 231 168 114 7 176 148 254 45 189 184 125 110 219 118 72 52 23 56 126 70 182 15 64 31 59 232 127 119 113 248 108 178 22 226 195 28 137 157 43 143 124 63 91 19 221 140 48 73 12 224 30 161 13 240 9 211 206 188 191 187 218 49 3 112 229 25 69 144 180 32 34 209 29 183 47 75 95 86 152 139 2 193 205 235 179 246 129 233 14 115 62 5 74 172 16 138 164 208 85 133 35 55 135 241 61 88 41 170 71 54 228 44 20 109 58 230 117 42 201 93 80 83 185 8 46 36 199 132 121 116 153 99 21 173 204 38 167 84 67 11 103 68 212 6 18 210 17 50 40 > 36 1 -0.18 10 0.36 11 0.62 12 0.12 13 0.57 14 0.58 15 0.44 16 -0.18 17 0.03 18 0.17 19 0.18 2 -0.18 20 0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 3 -0.24 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.38 40 0.15 5 -0.57 6 -0.57 7 -0.42 8 -0.73 9 -0.62 > 6.4 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 3 7 11 12 14 rings 6 17 19 20 22 23 24 rings 6 9 18 21 25 26 27 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032CA33300000001 > 60.0023 > 40.598 > 10319926 262 13623536749242419125 10591671 39 17418372510877756341 10670039 82 16988572264555620528 10674148 151 18262248802874284164 10693767 8 11455882534039137708 10906281 52 17967824850655968934 11112241 14 17095243618412136865 11991303 11 16630519691356327823 12422481 6 17095241423488546302 12596602 18 18040436585800743667 1361 4 9799392443468518232 13782708 43 11167939169213643653 14251751 18 10881398755287232724 14251764 30 8934995962844175191 14347332 77 10807944751375320242 14528608 73 18343300383771091162 14840074 17 17385444345154789356 15163728 17 17559974154847464970 15183329 4 12607402195933191300 15326921 28 11820366215680322391 15475509 35 11819284377283162716 15840311 113 18261112911992224229 15961568 22 18202004291737766865 17980427 23 18333734624230567607 19784866 140 12175619560147382351 19958102 18 14620793799308025116 20511986 3 18188199915351324375 20567600 234 18333168362503776541 21033648 29 16298379116423422703 21344244 181 12175613001569168781 21521239 73 12823290191423639036 21637258 2 10953748823997959667 21641784 216 15698005093789991579 21781051 124 15482385482078818831 22122407 14 18341337751215516440 23536364 44 13398356720186513091 23559900 14 17273127982816976263 23569914 152 10445150848600171161 249057 25 18059292041843787010 2748736 6 18261106409195550912 2838139 119 18060133228299986040 328310 630 18408886226809180941 33382 64 7997967985951490958 3472631 163 18342460357008660014 34797466 226 17846222133510364791 394071 54 17312825996187147276 4169191 19 17604151535708971612 439807 62 9511167556865181777 5104073 3 17748823051373568362 54583773 228 18410568489097130237 59682541 52 16128660708761607428 59755656 215 14908180845682747687 7970288 3 9222070752660761977 > 540.4 18.3 2.75 1.75 5.7 0.76 -0.45 11.83 -2.29 0.33 0.63 0.38 0.04 -1.9 > 1119.269 > 311.9 > 2 5 10 $$$$