3662484 -OEChem-04252400443D 45 48 0 0 0 0 0 0 0999 V2000 -0.3280 -4.8750 -0.3019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 1.2893 -0.3419 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 0.4206 0.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 0.3637 0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 -0.4145 0.0989 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -1.9669 0.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 -1.3991 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -0.2974 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -2.2320 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -1.1675 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 1.9059 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 0.8409 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0142 -2.6933 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -3.5274 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 -3.7580 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 3.2363 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7352 1.1200 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 -0.8597 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -0.7319 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0096 0.6497 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2960 3.4848 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1867 2.4420 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6941 2.1647 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 1.9325 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9103 -0.4053 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6073 1.1119 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2154 -0.1730 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1134 3.5386 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -0.1691 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 -2.8977 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 -4.7612 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 -2.7815 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 4.0555 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4397 0.3129 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 -1.2984 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -1.5232 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 4.5075 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 2.6546 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6702 2.7465 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 -1.4133 0.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6268 1.2800 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9284 -0.9914 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 4.2994 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 3.6940 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1799 3.6985 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 3662484 > 0.8 > 1 90 176 42 151 114 124 196 214 191 166 187 182 80 120 217 177 211 149 221 48 139 14 195 135 16 202 112 129 219 32 89 209 197 130 136 167 87 222 162 17 180 172 134 190 181 147 119 28 156 199 125 25 206 52 192 24 132 72 184 144 57 171 212 133 230 165 137 131 23 224 55 146 198 74 160 148 75 39 210 216 19 123 153 170 128 86 118 168 173 163 82 79 183 105 29 109 127 44 200 169 26 220 150 78 94 36 122 83 95 70 64 40 223 97 178 101 141 22 88 43 225 175 213 174 84 106 218 188 110 203 85 186 18 91 154 34 99 208 179 121 41 35 138 93 155 102 81 96 215 67 98 201 204 185 111 56 228 145 12 73 65 49 104 142 61 30 152 159 69 207 38 51 205 66 126 193 76 58 50 108 100 3 68 15 54 60 59 140 158 161 157 37 164 6 227 2 143 7 45 117 27 53 46 229 116 31 11 13 71 107 226 63 92 9 113 103 20 4 115 21 8 62 77 33 194 189 5 10 47 > 40 1 -0.18 10 -0.15 11 0.04 12 0.23 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.34 19 0.57 2 -0.08 20 0.08 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.55 7 0.05 8 0.33 9 0.12 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 5 8 11 12 rings 6 11 12 16 17 21 22 rings 6 20 23 24 25 26 27 rings 6 7 9 10 13 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0037E29400000001 > 85.9074 > 40.68 > 10280341 67 17984414407642318648 10411042 1 17834678193823258934 10595046 47 18342737365757524027 10673678 19 18412547591491353819 10675989 125 18194406589243194049 10835480 77 18336544911859170141 11135609 127 18339071572172726189 11135609 187 18412824694465898081 11200772 71 17917418870263470183 11297010 23 18130795551663894006 11719270 70 18412822469730497106 12013929 112 18190484791278460628 12013929 29 17909830934520655489 12107183 9 18409440398498497490 12522641 68 18130226064222174094 12677640 9 18052541264214594693 12821665 9 18341046407110749967 12838862 33 18341880927419295832 12925494 130 18268425927116629344 13248334 5 18194683670633125034 13540713 4 18265917859094550978 14117953 113 18409735071509061412 14294032 229 18199471154265057094 14415360 78 18196073659235532020 14565420 104 18333446530419499346 14747282 540 18259990370935509148 14931854 50 17918002671903402384 14937079 2 18340210670820933806 15152005 290 18339360889807523388 15198563 99 17623006115695322350 15289351 153 18272370833393156816 15324884 4 17973763300052105939 15419008 145 18114730531135729224 15439362 3 18412546509893260262 15803439 3 16773803640421077942 15890870 6 18411420639729324616 15961568 22 18186801357762076829 15979999 66 17839190610775577478 16120349 189 18337113479149377220 19053607 189 18340193108140063369 19427546 62 18410013221411100503 20058555 10 18409730643202651837 20157964 124 18411984624458342107 20554085 129 17988630922732334746 20691028 202 18338794645393042652 20715895 44 18411139160594439608 21033648 29 17822021869850931323 21033650 10 14620530995119023075 21133410 38 18058466313096653433 21298829 104 18410859854307785517 21403212 168 18411415112575633946 21585482 111 18334293119976628181 23522609 53 17488476174660138121 23559900 14 18193841436373210435 23569914 2 16841601812671816792 23845131 108 18334579074657021410 2748736 6 18410851079304224705 2838139 119 18338233868196479860 2851757 15 18408605876554947098 335352 9 18412833469838490238 3411729 13 18334293149993283106 34797466 226 18130512929783247527 3627633 1 17546727518162152350 4073 2 18334299752128371371 4169191 19 18411983538375331601 5109719 28 18409739460643241491 563151 97 18339635741660470415 6057620 51 18272930519413818297 6327066 14 18339643446899376950 636775 8 8862677823970594072 99344 41 18410291410927389557 > 560.25 22.3 5.44 0.73 21.94 3.77 -0.01 -28.82 -1.05 -3.56 -1.12 0.34 -0.05 1.31 > 1210.896 > 308.6 > 2 5 10 $$$$