49791187 -OEChem-05201317593D 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 17559969860286637242 11478447 183 17969242109661757711 12422481 6 17561359595517537727 13553643 44 8574423292211146493 13782708 43 7492998527921775497 13878862 14 18338523035734373038 14790565 3 18338507556476656286 14904385 31 18413109471977164029 15320291 9 17836081552184318765 15669420 48 15502669169445472027 15979999 66 17467618730269624478 16708801 149 18268987751414592233 18393751 57 18201709692327066867 19053607 189 18267584783109488441 20058555 10 18411976958205618909 20691028 202 18189885604126897041 20715895 44 18407760335434133722 21033648 144 18187358849117831443 21033648 29 18130213965778835403 21302155 148 18341886381499929029 21585481 104 14852151975737227297 21599406 157 14996282556728568373 21859007 373 18268148841417081958 22033318 11 17775283906676480264 22122407 14 17630592445215272948 25122255 55 9367345912333377213 2748736 6 18411702097351845949 2838139 119 18267017444252839059 312425 54 15697998505019768387 3459 39 18261114045631611834 376196 1 18338222890746387971 3862424 121 4967024589482652221 3918712 181 18409451358321853537 393628 179 18261969469751936465 44249763 50 17677061143857862383 4918590 3 14345798244535820586 50677037 204 18340483469842231853 5219985 13 18408035213146535591 550186 72 18338224961362846283 563151 74 16200164231044856787 6371009 1 18411984646308127957 7918774 8 10303814271940388779 > 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 $$$$