53301887 -OEChem-05082415193D 43 45 0 0 0 0 0 0 0999 V2000 3.2648 -2.8885 0.4102 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 2.2945 0.5137 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7713 0.5034 -1.4293 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 1.3547 -2.8116 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -0.6443 0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 0.9441 2.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -0.1598 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 0.8009 0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3439 1.2094 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6147 -1.1541 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 -1.5220 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0085 -0.7881 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4469 -0.4345 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9196 0.2756 1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 0.4609 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 1.6520 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 0.8904 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 1.0632 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 0.4649 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9546 0.1034 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 -0.3286 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -1.6756 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 0.6094 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 -2.0848 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4756 0.2003 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6957 -1.1469 -0.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3144 -1.9892 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1888 -0.3028 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0593 -2.4725 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9590 -1.6770 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7941 -0.4227 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5830 -1.6867 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8752 0.4761 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 -0.7780 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 0.4515 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3724 1.2228 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 1.7350 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 2.1500 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 2.3721 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9278 0.1115 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8809 -3.1304 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2690 0.9175 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6487 -1.4654 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 18 2 0 0 0 0 5 15 2 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 37 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 53301887 > 0.8 > 1 14 58 46 18 45 11 42 23 51 52 50 56 28 24 38 13 43 34 19 57 22 26 3 29 17 31 39 54 44 35 40 9 49 53 32 37 6 15 30 12 36 33 21 48 7 5 20 59 10 25 47 55 8 16 27 2 4 41 > 28 1 -0.18 13 0.27 14 0.27 15 0.57 16 0.36 17 0.62 18 0.58 19 0.12 2 -0.18 20 -0.18 21 0.03 22 0.18 23 0.18 24 -0.15 25 -0.15 26 -0.15 3 -0.24 37 0.37 4 -0.38 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.57 7 -0.55 8 -0.42 9 -0.42 > 6.6 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 3 9 17 18 19 rings 6 21 22 23 24 25 26 rings 6 7 10 11 12 13 14 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 032D527F00000001 > 44.258 > 35.522 > 10 15 15267338539393902219 10165383 225 18263365945216533900 10299344 5 18060703900762614179 11524674 6 15195283149375785333 11719270 70 14996271531320556800 12166972 35 18413110571467803209 12516196 113 18342455949934721593 12596602 18 17418091026968570899 12623949 98 18268999687482025790 13533116 47 18342176678619021120 1361 2 18333733541940811464 13668630 136 17968096452267419139 13685833 64 18334860524026496939 13782708 43 18262512590094130562 13968360 50 14201389478471000304 14251764 18 17775004617932347773 14294032 229 14708314817626022230 15183329 4 15502373418213494125 15198563 99 17676763167986398245 15348495 7 13038889071523027903 15352257 5 18343302574194265295 15475509 35 18130779019886774570 15716309 27 18059857281610537569 15849732 13 17967533501876135031 16994733 274 10737280251744850295 17134984 74 18113615698774026746 18335252 114 8790609169721673307 2026 5 18118401744853580490 20715895 44 11169917169415762338 21150785 3 16877663474310230855 21267235 1 17917998244266301748 21637258 2 18409441466715836208 21641784 216 14851883591341118279 21781051 124 16486987227812229084 22956985 138 16269422305042584502 23516275 137 17702127835681774335 23522609 53 17773342173315723745 23559900 14 18262518216132231401 23576562 1 14057870294232440171 3004659 81 16298109804097632204 3009799 131 15429755094356441276 3178227 256 15769776879118189658 33382 64 18412544275855709850 340366 18 17168434873516122623 34797466 226 18260831531510477724 3633792 109 18260263036870081581 4325135 7 18408044022688130556 4340502 62 18341889715085264058 437815 12 17603587439531849885 465052 167 17489869332568801484 5385378 56 14045752490836005892 54039377 194 17702951328032543006 57724786 102 12175033550863040434 59755656 215 17095519591235060410 59755656 520 12895066297864153109 999808 66 18335991947784048227 > 519.82 20.32 2.14 1.64 20.78 0.79 -0.64 10.08 -0.2 -2.49 -0.26 1.03 -0.67 0.51 > 1057.887 > 304 > 2 5 10 $$$$