52097142 -OEChem-04262408473D 57 60 0 0 0 0 0 0 0999 V2000 -6.6819 -0.6853 -1.6018 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 1.5651 0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 -0.1530 0.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 0.1179 -2.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 1.8624 0.7648 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.2475 -0.6877 0.9405 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3783 -0.1761 -0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 3.5019 -1.3996 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 1.6904 1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 1.3083 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 1.2143 1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 0.5821 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0028 0.7963 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 -0.7406 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4874 -2.0777 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 0.3261 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 1.7785 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 1.5226 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 0.0143 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7334 -2.6600 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4386 0.5261 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 -2.9009 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8126 -0.5680 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8961 -1.9052 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0130 -1.0524 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5860 -1.0051 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 1.3016 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3395 -1.3602 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5218 -1.2757 1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 -0.5004 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2454 -1.6238 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8439 -1.5827 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 0.9464 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -0.6156 -2.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 2.5161 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 2.7391 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 1.0612 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7323 1.3416 2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 1.8242 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 -0.2337 -1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 2.3739 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 1.9008 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5841 1.0561 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8159 -3.7004 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.3824 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 -2.9711 0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5999 -2.4538 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4836 -3.9210 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7188 0.0186 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8663 -2.3583 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6600 -1.3941 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2190 -1.2462 2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2770 -1.8641 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5625 -1.7906 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6729 -1.5418 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 0.0045 -3.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 -0.9066 -3.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 6 26 1 0 0 0 0 6 30 2 0 0 0 0 7 30 1 0 0 0 0 7 33 2 3 0 0 0 8 35 3 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 27 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 33 1 0 0 0 0 27 35 1 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 32 1 0 0 0 0 29 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M CHG 1 5 -1 M END > 52097142 > 1.2 > 24 71 91 75 83 51 49 68 89 9 10 43 81 47 78 17 85 8 41 87 6 96 86 63 82 45 77 25 72 44 58 48 61 7 84 14 46 18 27 94 31 22 92 69 16 88 4 62 28 74 53 95 33 97 90 93 42 2 80 13 5 21 32 50 35 56 15 73 40 57 52 65 39 36 76 30 34 59 37 1 19 70 11 23 12 20 67 79 26 54 55 66 64 38 60 29 3 > 47 1 -0.08 10 0.08 11 0.28 12 0.08 13 0.03 14 0.08 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.18 22 0.14 23 -0.15 24 -0.15 25 0.04 26 0.23 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.5 31 -0.15 32 -0.15 33 0.3 34 0.28 35 0.49 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.86 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.57 7 -0.58 8 -0.56 9 0.28 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 8 acceptor 3 6 7 30 cation 5 1 6 25 26 30 rings 6 10 12 13 16 17 18 rings 6 14 15 19 20 23 24 rings 6 25 26 28 29 31 32 rings > 35 > 0 > 0 > 1 > 1 > 0 > 1 > 1 > 031AF07600000018 > 128.3341 > 45.752 > 10625338 86 11383843658349705587 11211813 74 8430316836066728698 11408170 108 18341336626039832835 11411753 29 18410565185239404320 11456790 92 16773799220593891627 11607047 74 17824271620924039084 11638347 137 18342175587290944667 12013929 94 18411140221941764050 12047536 79 14763527932861776997 12539745 222 18273216370546362641 12741549 16 17989487424778927953 13383668 1 18341323440305546727 13553643 46 10519988166652202130 14344974 52 8934995972045935593 15065858 18 18337664322344416809 15198563 99 17385991846406935589 15247644 1 18335421283384093675 15347590 135 16630813179267406634 15419008 145 16845580794685535993 15461852 350 17313099744248939613 15510794 2 18409728457090028901 16067689 302 18342459202027324350 1754911 235 11891333149273570538 1818759 1 18334013899772585131 19302320 297 14979950407004066258 2026 5 18338795607571270490 20982279 24 18335996297625959819 21792961 116 18040711473146752789 21895431 317 18335413518589572954 21927370 108 18409450285097085033 23576562 1 13696170538296126842 3178227 256 16773794814505980616 335352 9 13912319097010430965 4093350 32 13326580636107630524 4516262 110 9943540583430105753 54039377 194 18410573980861758605 5937810 71 10809605010472244775 6201320 215 17774448184130865009 9937071 3 18409446999024351058 > 685.71 38.94 2.76 1.61 10.8 0.32 0.76 -35.62 -9.71 -2.62 0.13 1.34 0 1.82 > 1475.859 > 378.5 > 2 5 10 $$$$