13071895 -OEChem-05052421003D 55 58 0 1 0 0 0 0 0999 V2000 3.2071 -2.5461 -0.7348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4255 3.0815 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5955 -2.0023 -0.6164 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2715 -0.9688 1.5696 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 -1.7150 0.9667 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -2.4356 0.7870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8917 -1.3799 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -2.8425 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -0.6535 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4498 0.2765 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -0.1871 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -2.9939 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -0.1576 -1.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 1.6412 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9144 0.2473 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 1.1999 -2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 2.0991 -1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9218 -1.6528 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 0.5001 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 0.3953 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -0.4220 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 0.9062 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0892 0.8014 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5415 1.0568 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 0.7537 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 -0.4938 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 1.9093 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 0.6616 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 1.8631 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 3.0579 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 -3.3196 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -1.8157 2.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 -0.4983 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 -3.6431 0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -3.2258 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9752 -2.7386 -2.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -3.9799 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6585 -3.0832 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -1.0052 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -0.8226 -2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 2.3569 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 1.5529 -2.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 3.1544 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 0.3656 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 0.2101 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 1.0988 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7628 0.9203 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5678 1.3718 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1361 0.7686 0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5146 -1.4222 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8867 0.6257 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 2.7598 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8005 4.0706 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 2.8189 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8994 2.3963 2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 13071895 > 0.8 > 11 43 81 49 58 90 60 32 47 71 18 83 69 17 33 57 46 19 74 66 55 67 53 36 92 23 24 75 7 91 37 59 89 14 63 44 42 15 16 73 8 5 94 52 2 3 85 13 40 38 79 62 30 20 56 48 61 86 84 70 31 9 39 25 82 35 1 21 88 45 68 29 64 87 4 34 22 80 78 12 28 65 26 76 27 54 51 41 77 6 50 10 93 72 > 44 1 -0.57 10 0.09 11 0.28 12 0.37 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.36 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.84 30 0.28 39 0.37 4 -0.7 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 0.37 7 0.25 8 0.3 9 0.1 > 6.6 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 6 15 19 20 22 23 24 rings 6 21 25 26 27 28 29 rings 6 9 10 13 14 16 17 rings 7 3 4 6 7 9 10 11 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00C776170000000B > 124.2354 > 45.686 > 10006869 2 17969206855109207883 10165383 225 18261115175650940004 11112241 14 18268140032180948537 11112662 9 18060136535419549127 11135609 12 15575537099848902232 11796584 16 14346091806161906105 12011746 2 18407763620852026060 12035758 1 17386017165270162721 12107698 1 17846500292777883336 12633257 1 18338219558040696120 12969540 114 18115289142728608751 13402501 40 18260266343731096912 14170010 4 17894916196817478589 14279260 333 18199751346475491470 144659 39 18130797806237172783 14840074 17 18409164398866143293 15444296 8 16837432107821989670 15840311 113 18198073478361637857 19930381 70 18128818543124576502 21033648 29 18335416932301985545 21792965 20 16739130343518094339 22121540 332 17679275522091159365 23227448 37 18270116949940252810 23559900 14 17169560609771440787 350125 39 17895751778151894554 3524813 1 18333729105244888984 4093350 32 18271529676774699495 77296 10 18128814321461660759 > 590.7 12.64 3.22 1.77 6.86 0.67 -0.34 -7.03 2.02 -2.97 0.37 0.81 -0.06 1.03 > 1288.197 > 318.8 > 2 5 10 $$$$