49791187 -OEChem-04252402423D 52 55 0 1 0 0 0 0 0999 V2000 -7.9847 0.6401 -1.8556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 4.3888 0.4150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 -2.7175 -0.9059 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 0.0127 0.8076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 2.9060 -2.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 2.8665 0.6324 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 0.3931 -2.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -0.2649 3.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 -2.6665 -0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -0.4985 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -0.9623 1.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 1.6968 -1.3376 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6819 2.0075 0.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1109 0.8491 -1.4725 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7242 0.7078 0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1820 -0.3730 -0.5394 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9641 0.9410 2.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -1.0661 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 -1.4260 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -2.7051 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -1.1890 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -3.7518 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5589 -2.2263 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 -3.4904 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 -1.9793 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5273 -0.6134 1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1624 0.4409 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 1.7696 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1617 0.0912 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7508 1.0706 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 2.7489 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3408 2.3994 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2266 1.1643 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6259 2.5567 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 1.4678 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5174 0.0556 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9677 -1.0597 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 1.7030 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0452 1.2368 2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0276 3.4280 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8481 2.3405 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -0.1523 -3.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5816 -0.0916 3.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -0.1827 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4639 -4.7413 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 -4.3029 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.4598 1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4362 -0.2508 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 -1.5174 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 2.0395 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4804 -0.9451 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8005 3.1632 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 40 1 0 0 0 0 6 13 1 0 0 0 0 6 41 1 0 0 0 0 7 14 1 0 0 0 0 7 42 1 0 0 0 0 8 17 1 0 0 0 0 8 43 1 0 0 0 0 9 25 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 46 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 32 52 1 0 0 0 0 M END > 49791187 > 1 > 1 70 67 72 54 48 33 74 13 26 29 59 6 30 46 68 63 9 14 31 55 36 45 61 15 35 60 73 40 19 69 47 23 39 44 57 42 28 65 41 52 16 18 71 62 66 37 5 8 12 50 58 43 17 7 20 51 56 3 49 32 11 27 21 64 38 10 2 34 24 22 25 4 53 > 43 1 -0.18 10 -0.57 11 -0.73 12 0.28 13 0.28 14 0.28 15 0.28 16 0.46 17 0.28 18 0.2 19 0.23 2 -0.18 20 0.04 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 0.54 26 0.44 27 -0.14 28 -0.15 29 -0.15 3 -0.08 30 0.18 31 0.18 32 -0.15 4 -0.56 40 0.4 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.68 50 0.15 51 0.15 52 0.15 6 -0.68 7 -0.68 8 -0.68 9 -0.57 > 7.2 > 16 1 10 acceptor 1 11 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 5 3 10 18 19 20 rings 6 19 20 21 22 23 24 rings 6 27 28 29 30 31 32 rings 6 4 12 13 14 15 16 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C0D300000001 > 75.0403 > 81.294 > 10883706 89 17532078432860726458 11478447 183 17987497314102631023 12422481 6 17530688697185889727 13553643 44 9871459989183541853 13782708 43 11023820635780244361 13878862 14 18338792325888864942 14790565 3 18338807804755417758 14904385 31 18408321077363363069 15320291 9 17832427492793129773 15669420 48 15554153857250658075 15979999 66 17480314374423726238 16708801 149 18264212422091305705 18393751 57 18187375294811241715 19053607 189 18265615390280417081 20058555 10 18409453591904774877 20691028 202 18199199382442193809 20715895 44 18413670214728397018 21033648 144 18201726137493209363 21033648 29 18114755833024959563 21302155 148 18335428979774771653 21585481 104 14907634358971988001 21599406 157 15051734153637751349 21859007 373 18265051332478043238 22033318 11 17749109950772893960 22122407 14 17605571035195633652 25122255 55 9151173130219599901 2748736 6 18409728452505151549 2838139 119 18266182730243763347 312425 54 15647054897194532419 3459 39 18272086127999763386 376196 1 18339092471299972611 3862424 121 13541878279996076605 3918712 181 18411979191388685409 393628 179 18271230703437333969 44249763 50 17703217524755273455 4918590 3 14405181772335341866 50677037 204 18336831892942139949 5219985 13 18413395336626910887 550186 72 18339090401567957579 563151 74 16153695489521055827 6371009 1 18409445904024364245 7918774 8 8214144044840478635 > 620.96 21.26 4.65 1.96 10.82 0.1 -0.23 19.82 0.05 1.8 0.69 -2.8 0.79 0.2 > 1313.756 > 350.5 > 2 5 10 $$$$