16195617 -OEChem-05102418193D 57 61 0 0 0 0 0 0 0999 V2000 5.7537 -4.0167 2.0344 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -0.4105 1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 2.5469 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -0.9103 -0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8779 -0.5491 0.1808 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 -0.7910 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 0.8424 -0.5295 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7528 -1.8121 -0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -0.4507 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 -0.8845 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9191 -1.2144 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 -0.3205 1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5064 -0.3356 0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 0.0001 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1477 -0.8679 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 2.2227 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9176 0.0361 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 0.2763 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 3.0246 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 1.2115 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 2.8173 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3053 -0.0282 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1039 -1.8441 -0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 4.3859 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9176 -0.9833 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3001 4.1773 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 0.7307 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 4.9620 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -0.6623 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3714 -1.5637 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7752 -1.0489 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 -2.8840 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1652 -2.3692 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 -3.2867 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -0.8378 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 0.6149 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 -0.5168 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 -1.9792 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 -1.0332 -2.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 -2.2925 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6478 -0.6396 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0578 0.7757 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6094 -0.9405 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 0.5160 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4627 0.8012 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 2.2591 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9090 0.6670 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 5.0010 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5320 -2.6066 -1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9976 -1.0510 -0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 4.6211 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 1.3953 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6401 6.0183 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 -1.2477 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 -0.3437 -2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4741 -2.6828 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 -4.3122 -0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 2 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 19 24 2 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 25 2 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 16195617 > 1 > 1 25 13 16 28 24 14 17 20 23 8 12 22 18 6 15 9 26 10 4 2 21 27 11 19 3 7 5 > 47 1 -0.18 10 0.3 11 0.37 12 0.37 13 0.57 14 0.36 15 0.41 16 0.12 17 -0.15 18 0.62 19 0.08 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.16 24 -0.15 25 -0.15 26 -0.15 27 -0.18 28 -0.15 29 0.03 3 -0.16 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 4 -0.57 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.84 7 -0.48 8 -0.62 9 0.3 > 6.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 8 acceptor 6 16 19 21 24 26 28 rings 6 29 30 31 32 33 34 rings 6 3 7 16 18 19 20 rings 6 5 6 9 10 11 12 rings 6 8 15 17 22 23 25 rings > 34 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00F7202100000001 > 119.4707 > 50.779 > 10050765 1 18124033692275993799 10411042 1 18339924818976409092 11186622 174 18411699928577932313 11331351 85 18131349687505951677 11456790 92 18410864261455454433 117089 54 18050294661708282182 11719270 70 17275390901952721463 11991303 11 17610626319457484644 12107183 9 18272934951271623583 12107698 1 18413109477031682305 12166972 35 18130791174147966833 12422481 6 17631458873679301740 12645989 146 18412269432635330935 12788726 201 18263373499699549346 13248334 5 18195528318843475700 13673619 4 18040713658457074861 13782708 43 18040992964681360127 13785724 45 18342463629726539540 13914758 101 18412830162338742515 14068700 675 18202006503846060209 14347332 77 18264487287439778138 15021287 119 18343871022311869871 15351339 4 17822847572739247362 15419008 47 18040149622199155397 15439362 3 18123188167196060400 15927050 60 17615978703358422762 16067689 391 17981584010363788997 18335252 114 18410566319531763365 19301679 30 18268710498675498710 21133410 58 18410287055762557935 21703447 108 18411130313473558488 22224240 67 10087640386463063093 23559900 14 18337672039920762619 23569943 247 18189047617136827835 249057 25 17845950610373896761 249057 3 18411983598425577047 255183 451 18343030960947373852 3103668 31 18189616043126130573 34797466 226 16225769640172619750 4073 2 18045783652585975643 4144715 1 17972043801937441139 4149490 64 18340211912303762067 444735 82 10159705702752878563 4625314 4 9222963564607437329 5219985 9 18408888403861571958 5372103 7 16227194676789467404 58902169 19 18130503133115436799 6004065 56 18411139151429998675 6697151 62 18411132563229085547 70251023 43 18409730630428006808 9831232 110 17822296824429736731 > 664.04 22.6 5.2 1.29 40.15 6.32 -0.16 -25.65 0.66 -8.53 -1.01 -0.87 -1.06 -1.32 > 1446.84 > 357.9 > 2 5 10 $$$$