45527903 -OEChem-04252404493D 51 54 0 0 0 0 0 0 0999 V2000 3.8687 1.5124 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7063 0.1009 -0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -2.9496 -0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 -2.2815 -0.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0626 -0.4149 0.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 -3.3245 -0.2123 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 4.1274 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 3.1114 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 3.4383 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 2.0469 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 2.6351 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 1.2165 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 1.8527 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9583 0.5043 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9544 -1.7507 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -2.4873 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 -2.4009 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8421 -1.3069 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 0.3562 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -1.8191 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -0.3217 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -0.1445 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 -1.4282 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0488 2.1110 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 1.0620 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -1.9688 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.4764 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 2.6305 1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3062 3.6538 0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 4.7014 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 4.8451 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 4.1794 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 2.7688 1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 3.3109 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 1.9504 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 0.4743 -1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0588 1.8682 -1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.0879 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8358 -0.0502 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 1.2105 0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -0.0569 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -2.0996 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -3.5367 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 0.3925 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 -0.5715 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 2.6072 -0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 2.8753 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0458 1.5270 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 0.5365 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 -2.8743 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -2.0026 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 6 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 27 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 45527903 > 1.2 > 1 37 52 7 55 33 65 9 14 28 25 47 50 8 22 59 13 45 35 23 62 64 60 2 57 61 38 40 10 4 51 46 48 36 34 31 63 27 30 6 41 16 53 3 19 66 24 20 49 15 58 68 21 42 32 5 54 44 29 39 56 17 43 11 12 67 26 18 > 31 1 -0.36 10 -0.28 11 0.14 12 0.14 13 -0.29 14 0.3 15 0.57 16 0.24 17 0.11 18 0.05 19 0.08 2 -0.36 20 0.09 21 0.08 22 -0.15 23 -0.15 24 0.28 25 0.28 26 -0.15 27 -0.15 3 -0.02 38 0.15 4 -0.57 41 0.37 44 0.15 45 0.15 5 -0.73 50 0.15 51 0.15 6 -0.41 8 0.14 > 8.6 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 6 17 20 23 rings 6 1 2 19 21 24 25 rings 6 18 19 21 22 26 27 rings 6 7 8 9 10 11 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02B6B35F00000001 > 41.0337 > 45.715 > 10006869 2 18263634087875857083 10256941 240 17026536094312211364 10454371 7 18336560395216461324 10498660 4 18335697213630942243 10670039 82 18261407675734704270 108634 29 18340492179766122444 10864689 126 18193558861351914412 11014199 57 17689716780254932414 11135609 187 18045488726553189133 11595378 159 17676759925085102346 11646440 116 18263094339514948355 12293681 4 17897173631027305386 12596602 18 16298673896612658826 12788726 201 18260823834469914178 13402501 40 18411698815754089393 13561361 72 18337100272215314352 13947920 24 18413108372607786112 14251764 38 18266736883608095658 14279260 333 17626107443482343814 14363568 33 17470470872010576281 14739800 52 18260535719679602738 14904385 31 17983558987178963256 18336668 15 17895475946408491037 19311894 1 16396059441540754623 19611394 137 17827086404992874667 20765182 40 18409156723712209776 21033648 144 18201165437612281054 21033648 29 18200306744642127586 21859007 373 18343294869718645176 23536364 44 17698465238395936014 23557571 272 18336267928900974542 354706 132 18191881037279504044 392239 28 18410576188559780153 469060 322 16732702753086597623 50150288 127 16413528709594205161 5047190 48 17475785932736994664 5895379 119 18188792594809893340 6287921 2 18120105978331156612 > 522.21 12.07 4.87 1.09 10.36 1.71 -0.08 3.37 -0.4 -4.51 0.42 -0.1 0.02 1.57 > 1119.812 > 285.9 > 2 5 10 $$$$