60183616 -OEChem-04262420553D 54 57 0 1 0 0 0 0 0999 V2000 -3.8121 -2.0782 0.3157 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 -1.2863 -0.9872 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9427 3.8282 0.7082 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -2.5559 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2588 -2.1651 1.6536 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8125 -3.0323 -0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 3.3126 -0.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 -1.4907 0.4343 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.5428 -2.0444 -0.8176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 -0.6881 0.7203 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0208 -2.0185 0.8618 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4078 -2.6169 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 0.2273 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -0.5636 -1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 -1.6190 -1.2467 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1243 -0.9555 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 -1.0419 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7923 0.1986 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 -0.0355 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 1.5038 0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 2.5749 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2656 1.0356 -1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 -0.4677 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 2.3407 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 0.5957 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5389 -0.2607 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6002 1.8659 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0946 1.0097 -0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6251 2.0730 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 4.3541 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -0.1275 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 -2.0427 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -2.6668 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -3.6008 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 0.8915 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 0.8813 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 0.1258 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.0711 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -2.1885 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8826 -1.7416 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -0.6675 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -0.1648 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3495 -0.7459 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7335 -2.3818 -1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 1.7014 1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9317 0.8531 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5079 3.1749 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 0.4566 1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9151 -1.0726 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 2.6466 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8918 1.1654 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1862 5.2698 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5835 4.5426 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 4.1568 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 2 0 0 0 0 20 45 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 60183616 > 1.4 > 1 79 44 66 33 35 34 45 27 30 89 88 13 48 78 60 65 21 37 86 84 20 15 68 40 49 59 38 26 80 92 82 87 74 32 64 91 46 6 96 19 23 39 4 54 81 77 55 22 69 42 17 62 2 83 28 41 53 25 14 47 56 29 61 71 24 12 58 93 3 31 95 57 7 85 75 9 90 70 8 11 73 72 94 76 10 36 52 16 5 67 18 50 51 43 63 > 36 1 1.45 10 0.21 11 0.26 12 0.21 15 0.28 16 0.41 17 0.36 18 -0.14 19 0.19 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.19 30 0.28 4 -0.54 44 0.42 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.65 7 -0.36 8 -0.69 9 -0.91 > 8.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 4 8 10 11 12 rings 6 18 19 20 21 22 24 rings 6 23 25 26 27 28 29 rings 6 4 10 11 13 14 15 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396544000000001 > 68.8766 > 51.306 > 10674148 151 18408609189324965004 11101153 10 18195804296519282831 11991303 11 16988276598780247815 12107183 9 18048024173958486579 12422481 6 17240477001017732566 12596602 18 18336263543344116443 12633257 1 16081372994009764891 13782708 43 12103843475319069149 14251764 30 8934414343200823745 14347329 18 18201716228470349377 14790565 3 18338797922320454114 14951699 99 18259990348890050085 15001296 14 18336822091220303736 15183329 4 14692577636794692814 15575132 122 18343022241583585115 19958102 18 13614513061207887109 20058555 10 18409446998950770205 20511986 3 18040985238224916623 20567600 247 9439394735753045053 20691028 202 18267297643540354129 21223535 225 18200307849134810220 22122407 14 18409449180598530097 23569914 2 17199342110649652696 2747138 104 17971202670830981155 2838139 119 18342454833432894637 393628 194 18196088842662646941 4144715 1 18335995249775232306 5104073 3 17822283591703862274 6328613 192 18335702723709888981 7970288 3 9006182757064591825 > 573.25 19.18 4.3 1.3 0.74 3.29 0.06 16.13 1.66 3.53 -0.88 -0.5 -0.3 -0.54 > 1212.601 > 324.5 > 2 5 10 $$$$