53301234 -OEChem-03282408283D 59 64 0 1 0 0 0 0 0999 V2000 1.6182 -0.3598 2.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 1.6720 1.7373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 1.0447 -3.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -0.2620 -1.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 0.8561 1.0692 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0752 -0.3965 0.1548 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9455 0.6917 2.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 -0.5793 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 0.0313 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 2.1503 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5431 0.7983 1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 2.1622 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 0.9372 -1.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 -1.2707 -0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -1.4694 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3577 -0.0336 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 3.3788 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 -1.3412 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 -0.7181 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 3.3636 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 -1.6555 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 4.5704 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 4.5607 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4382 -2.0240 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5660 -0.8010 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 -0.5450 3.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -1.1086 -2.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 -2.3756 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8148 -2.0937 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3771 -1.4838 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 -1.8669 3.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 -1.2818 -1.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3853 -2.5488 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -2.0019 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -1.2899 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 1.6332 2.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7056 0.0283 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 -1.7540 -1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 -1.4129 -2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6733 -2.3407 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7742 0.4447 2.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1899 3.4264 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 3.3898 -2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 5.5040 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1214 5.4861 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 -2.5098 -2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0292 -0.3330 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 0.2724 3.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -0.5445 2.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -0.5468 -3.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -2.8141 0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -2.6253 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4489 -1.5396 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -2.0416 4.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -2.6931 3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -1.8856 4.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -0.8562 -2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6462 -3.1097 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4327 -2.1368 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 26 1 0 0 0 0 2 11 2 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 29 1 0 0 0 0 24 46 1 0 0 0 0 25 30 1 0 0 0 0 25 47 1 0 0 0 0 26 31 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 32 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 53301234 > 0.8 > 1 30 16 12 25 5 11 28 9 13 21 3 7 19 18 22 24 15 20 27 31 6 2 23 10 8 26 29 4 17 14 > 46 1 -0.43 10 -0.14 11 0.66 12 0.09 13 0.54 14 -0.15 15 0.44 16 -0.15 17 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.28 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 -0.15 38 0.15 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.2 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 0.44 7 0.14 8 -0.14 9 -0.14 > 5.4 > 8 1 2 acceptor 1 3 acceptor 5 5 6 7 8 9 rings 6 10 12 17 20 22 23 rings 6 18 19 24 25 29 30 rings 6 21 27 28 32 33 34 rings 6 4 5 6 10 12 13 rings 6 8 9 14 16 18 19 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D4FF200000001 > 104.5044 > 40.931 > 10764073 3 16916512415253485105 10930396 42 18337090351357390514 11115154 58 18260833662114780965 11135609 12 18126293179912457515 11421498 54 18188216377318177858 11578080 2 18200876167116947336 11763715 3 17824804681787681392 12156800 1 18046046186477459264 12166972 35 18271529788401943607 12422481 6 14549018771416186791 12788726 201 17970065547867839547 13004483 165 18338804420405708334 133893 2 17984727737408982049 13911987 19 17606716662325422798 14068700 675 18060140946720317751 15439362 3 18121787385451089309 15664445 248 18336260266785242528 1813 80 18409439297936804019 18365409 1 16087510279090249735 20691752 17 18410577271081482258 23419403 2 17417235521065045296 23559900 14 18270120257460898031 249057 3 18342464712822961679 3411729 13 17131265904329257994 3552219 110 17916885568468830966 44802255 64 15656672527857510028 469060 322 18269010699608938574 5104073 3 16630253623356722027 513532 50 17605830541889067575 59444896 2 17027678448507620353 6086070 43 18261383443977677711 70251023 43 18335422327281809026 > 677.12 10.04 4.34 3.12 9.37 6.6 -2.19 -13.08 2.08 -0.94 1.46 -3.38 -0.55 -0.6 > 1527.289 > 355.4 > 2 5 10 $$$$