11245456 -OEChem-05092412153D 44 47 0 0 0 0 0 0 0999 V2000 -0.8576 2.7048 0.8562 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 -0.9737 0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 -0.9910 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.5231 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0602 -0.7507 -2.3865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 0.2605 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 0.2934 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 1.1243 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -2.1663 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 0.7038 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 -2.1434 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9756 -3.3584 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4137 1.6848 0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 1.9776 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1142 -0.1745 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 1.6482 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -3.3346 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -4.5496 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 2.3754 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4467 0.2234 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -4.5376 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 0.8227 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8301 1.4983 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 2.4375 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 0.7863 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 2.4009 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 1.5755 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5344 -0.0607 -1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6079 2.1923 -0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -0.2741 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1963 -1.2680 1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 -3.3985 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 2.6796 0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -1.1710 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -3.3301 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -5.4865 -0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 3.3671 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1859 -0.4585 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 -5.4659 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 0.2249 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8676 1.8079 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 3.0837 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 3.0141 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7374 1.5575 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 3 7 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 28 3 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 24 2 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 11245456 > 0.8 > 4 17 1 12 9 16 13 11 18 3 2 15 14 19 7 10 8 6 5 > 44 1 -0.57 10 0.05 11 -0.15 12 -0.15 13 0.54 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 0.59 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.07 26 -0.15 27 -0.15 28 0.48 29 0.15 3 -0.71 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.49 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.56 6 -0.09 7 0.23 8 -0.15 9 -0.02 > 5 > 8 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 2 3 6 7 8 rings 6 10 14 15 19 20 23 rings 6 16 22 24 25 26 27 rings 6 9 11 12 17 18 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00AB979000000004 > 95.8833 > 40.598 > 10090160 65 18334859372780374905 10411042 1 17545609310541503226 11135609 187 18335692829002388453 11135926 11 18337104567298044245 11991303 11 17894921766694307310 12236239 1 18202563960262249844 12597179 24 18342187648145083854 12788726 201 17974004256950242594 12977781 61 17844837891294827542 13631057 29 18272082838687485853 13692114 37 18271230695079455490 13911987 19 18261384542730254557 14190465 44 18268701892004188400 14767858 380 18341041995530412749 14787075 74 18272930514090832849 14790565 3 18338520742216327872 14931854 50 18268409361744273863 15131766 46 14781265426461155678 15629462 23 16772693034871670168 15927050 60 18411422799924223394 16993438 75 18261962967688395787 17138139 8 18128514120512221455 19427546 20 18045795743509608372 20028762 73 18199743653303191614 21033648 144 18040151786714504455 21033650 10 17486808245127409248 21049683 118 18264751281873188976 21054139 6 18342733014222398125 21236236 1 18338520845000156859 21796203 349 17185632038270018387 23559900 14 18341620335084930124 335352 9 18410580557775435774 4073 2 18338801230220965896 4258327 124 17750811024268325676 4409770 3 18264212589658126091 4516262 110 18338519608899538137 484989 97 18119246418727596319 5171179 24 17628067120409108617 5486654 2 18410294709261767297 563151 97 18337107848595685589 59755656 520 18334574651003307782 6058803 2 17911793575623012755 6669772 16 18340495452447468958 6898599 12 18119262898522152668 > 550.43 14.98 4.91 1.19 7.85 7.46 0.41 -13.66 5.58 -1.57 -1.83 -2.03 0.08 -0.88 > 1224.706 > 290.7 > 2 5 10 $$$$