69862558 -OEChem-04242407213D 46 49 0 0 0 0 0 0 0999 V2000 -5.6391 -0.4854 0.0057 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6494 3.7493 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 -0.0979 1.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2624 -0.0998 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 3.3389 -0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -0.0383 1.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4026 -2.1775 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 0.5985 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 1.4625 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 1.1367 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3494 0.9878 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 -0.8337 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 2.9499 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 2.4645 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 0.7617 -1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 0.7610 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 0.3005 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 0.0817 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 0.3087 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 0.3078 1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 -1.5206 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -1.5202 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -0.0970 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4661 -2.8942 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -2.8937 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -3.5807 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 -0.8937 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2552 -0.8134 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8937 -1.2633 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 2.9277 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 0.9342 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 0.9330 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 4.3315 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 0.1332 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 0.1317 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.0011 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8117 -1.0004 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 0.1940 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 -3.4291 -2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 -3.4283 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 -4.6501 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8326 -1.2265 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 -1.0739 2.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 -1.8840 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 -2.6908 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 -2.6903 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 17 1 0 0 0 0 6 28 2 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 32 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 22 37 1 0 0 0 0 23 27 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 29 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 69862558 > 0.8 > 2 5 6 4 3 1 > 46 1 1.45 10 -0.03 11 0.03 12 0.03 13 0.62 14 -0.04 15 -0.15 16 -0.15 17 0.34 18 -0.01 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.42 46 0.42 5 -0.54 6 -0.62 7 -0.98 8 -0.03 9 -0.01 > 4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 11 15 16 18 19 20 rings 6 12 21 22 24 25 26 rings 6 5 8 9 10 13 14 rings 6 6 17 23 27 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042A049E00000002 > 80.245 > 50.766 > 10076449 9 17632306632274234446 10906281 52 18189353280994230929 10930396 42 18191279720768005256 1100329 8 18339356486748574682 11421498 54 17560531637877224851 11488393 25 18056211184435796198 11578080 2 16881879907802072870 11963148 33 18334288769074855195 12011746 2 18113903749403143642 12035758 1 18412260662317595394 12166972 35 17894636946016720716 12236239 1 17703792531051159657 12788726 201 18339090302747085316 13140716 1 18339076124848551104 13782708 43 17895479236691056419 13862211 1 18409729534936961586 13911987 19 18188506730086514036 13965767 371 16767648385239904985 14117953 113 18341892966264763671 14178342 30 18055640516800177112 14787075 74 18040719147388706234 14790565 3 18338812138847807596 14955137 171 18272652363355070441 15209289 33 18202004309112132832 15324884 4 17679007434591060069 15420108 30 17698178256991421201 15439362 3 18122342638712924333 15927050 60 17907581685347150028 16728300 4 17534600652505828394 16752209 62 18263361400681626984 17349148 13 18272378580664702690 1813 80 18272379646186513420 18222031 100 18412266133905677944 18681886 176 18342731957423105499 19319366 153 17821727261117840282 19591789 44 18409445929176313718 20028762 73 18201719591209001431 20905425 154 17908986505104600062 22393880 68 18334848451079234247 22956985 138 17755578248783148306 23559900 14 18337385067555010233 23569943 247 17557160410641841990 283562 15 18339366236873190408 3178227 256 18335710454861986049 3383291 50 18336826369772810170 34797466 226 15647065875389377468 4340502 62 14620797093727347828 465052 167 18261118477969094346 469060 322 18267597827062102488 484989 97 18116165522220924802 59755656 215 18337108969170329623 6138700 20 18410577241327901574 6669772 16 18263357157042864096 > 568.1 12.12 3.54 1.3 7.29 0.43 0 -3.79 0.04 -1 -0.01 0.06 -0.44 -0.01 > 1250.969 > 306.4 > 2 5 10 $$$$