54645986 -OEChem-04182414123D 55 58 0 1 0 0 0 0 0999 V2000 -0.6608 -2.0123 -0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -2.3456 -0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -3.9754 1.6244 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -0.2214 1.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6091 1.8276 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2136 0.3520 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 3.0645 0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -0.9216 -1.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7110 -2.2625 -0.8618 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2447 -0.3923 -1.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -2.4293 0.2035 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6655 -0.6230 -0.6346 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5771 -0.1401 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 -1.0282 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -0.2268 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -3.8853 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 1.2228 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 -0.6019 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8827 -0.0356 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 1.6785 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 0.7724 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9417 0.4585 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 0.5643 1.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 1.7460 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8459 1.8493 1.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 3.5522 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 4.0132 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 -1.0262 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -3.0787 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2586 0.6680 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 -0.9401 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 -1.8363 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -0.0373 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5882 -1.0039 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 0.7249 -1.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.2553 1.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1908 -4.5224 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 1.8855 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -1.3051 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 1.0942 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 -4.9095 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6098 -0.4098 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 0.4148 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4312 0.5907 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 -0.2983 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1050 2.6283 -1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3879 1.7666 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5441 1.9475 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 2.7313 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1595 4.6459 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 3.1768 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 3.2720 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 5.0462 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 3.9454 -0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 3.8589 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 20 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 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 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 54645986 > 0.8 > 1 33 19 65 32 63 25 31 6 11 15 30 46 29 4 3 66 73 51 16 10 44 76 17 23 82 27 9 36 38 21 71 60 22 41 5 68 37 69 39 50 20 54 28 47 57 75 77 18 58 62 13 52 43 53 80 64 12 26 72 79 35 42 67 2 70 40 55 61 8 81 74 45 56 7 24 49 34 14 78 59 48 > 30 1 -0.56 11 0.28 12 0.28 13 -0.14 14 0.08 15 0.06 16 0.28 17 -0.15 18 -0.15 19 0.57 2 -0.36 20 0.1 21 -0.15 22 0.3 23 0.3 24 0.28 25 0.28 26 0.37 27 0.37 3 -0.68 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.4 5 -0.56 6 -0.66 7 -0.84 8 0.14 9 0.28 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 5 2 8 9 13 14 rings 6 1 8 9 10 11 12 rings 6 13 14 17 18 20 21 rings 6 5 6 22 23 24 25 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0341D4E200000001 > 88.9785 > 56.128 > 10928967 22 11170183310911600625 11796584 16 13118283651024141539 12107183 9 18263907978377757776 12107698 1 17773321136522773814 12166972 35 17844810287259842586 12390115 104 17831864921566470372 12633257 1 18189317096369223458 12769317 202 18343578542774924345 13140716 1 18263357157296272882 13878862 14 18264191565714019893 13955234 65 18190461550356028123 13965767 371 18114452466204165868 14251764 30 8862950489040725057 14251764 75 18196377133024241544 14848178 96 18343021111859623137 14849402 71 18410579453293691524 15142526 21 18411697720637512915 15238133 3 18337392738403355204 15348495 7 18187652401257228841 15475509 84 17182218015899505042 17810953 82 18412825802588760396 1979834 28 17823431417898492991 20157964 124 18341891858110654861 20511986 3 17845075317202688565 20715895 44 18340484474384290521 21033648 29 18187367657288458676 21033650 10 14404644107080933755 21388113 180 18408318891478489781 21475661 188 18410572894451323530 22122407 14 18126862504003385361 22950370 63 8935006992341199287 23559900 14 17605290488390873103 23845131 108 18334574672215043227 25222932 49 14493050408442528483 268830 7 18129385887399227617 2838139 119 17561359621314149824 34797466 226 13758062014059829641 376196 1 18341895224859034822 4340502 62 18336271163333576139 465052 167 11674882173406234185 474 4 18343300379323169022 495365 180 18187653453318877415 5104073 3 18333729156241489755 633830 44 18343864420066519223 653340 110 18117290352855341595 960060 61 10087638204086920235 9777508 108 18189064242580553819 9981440 41 18055346092649906898 > 516.34 13.39 4.47 1.47 18.21 0.19 -0.04 -14.76 3.04 -4.97 1.38 0.64 0.16 0.7 > 1100.02 > 286 > 2 5 10 $$$$