72677389 -OEChem-03282409173D 57 61 0 1 0 0 0 0 0999 V2000 6.9587 -0.8400 1.7807 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 4.3150 -1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -4.8381 -1.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5087 0.1406 1.1761 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 -2.7676 -0.6143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 1.3234 -0.4261 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1426 2.1128 0.1996 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -0.7035 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -1.8720 -1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -1.7486 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 0.1476 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 0.2038 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 2.2948 -0.4492 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9654 1.5531 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -0.0936 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 1.9378 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 1.1324 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 3.1383 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 -4.1208 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3047 -1.2601 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 1.2428 0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 1.1956 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 -4.6894 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6425 -1.1617 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 0.0719 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 1.5486 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5048 0.1550 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 0.8613 1.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5507 -0.5323 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9548 -0.1792 1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0234 1.4321 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 -1.9203 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 -2.0374 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 -1.8438 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 -1.7131 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -0.5078 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 0.4742 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4562 2.9686 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 3.0953 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 2.9677 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 2.0239 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 2.6046 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 3.4610 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -2.2350 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8179 2.2291 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 -4.2768 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -4.4514 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -5.7768 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 -2.0646 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5852 4.8347 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 2.3555 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 -0.1172 -1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6274 1.1353 2.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -1.3385 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0736 1.3008 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0077 2.0975 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5145 1.8676 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 18 1 0 0 0 0 2 50 1 0 0 0 0 3 19 2 0 0 0 0 4 25 1 0 0 0 0 4 31 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 38 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 72677389 > 0.8 > 1 27 9 15 29 25 4 2 8 14 17 30 26 12 3 5 20 13 19 18 7 16 11 23 10 28 24 21 22 6 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 0.45 14 -0.33 16 0.41 17 -0.15 18 0.28 19 0.57 2 -0.68 20 -0.15 21 -0.15 22 -0.14 23 0.06 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 0.28 39 0.27 4 -0.36 44 0.15 45 0.15 49 0.15 5 -0.51 50 0.4 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.81 7 0.03 8 0.16 9 0.22 > 6.2 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 1 7 donor 4 5 8 9 10 rings 5 7 12 14 15 17 rings 6 15 17 20 21 24 25 rings 6 22 26 27 28 29 30 rings 6 6 8 11 12 13 14 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F80D00000001 > 87.0539 > 61.079 > 1100329 8 18193559093253429959 11719270 70 18410863153100313207 12422481 6 18343025492620471292 12788726 201 17617949470271729830 12839892 36 18337106774278309432 12925494 130 17910390589368757728 13140716 1 17836928171704601612 13692114 37 18130226064174765855 14178342 30 18267881509731299245 14725015 67 18192721042472159366 14863182 85 18263103066476803375 14866123 147 18339913913833528402 15183329 4 10375868576044002235 15420108 30 18343295947281436279 15775530 1 17685495347093689477 15815584 197 18266485151554670895 16110190 28 18338510958882376672 16728300 4 17678439901522080994 16994733 274 15267351695343220563 17974551 9 17629187501525900320 1813 80 17385721409559205604 20028762 73 18271810163519178959 20197701 30 18273214192227283342 20511986 3 17846500284625564545 20642791 13 17984129637765470630 21033648 29 18130500928821618752 21304304 249 18408886260715427062 21403212 168 18271802393790912577 22122407 14 15768930324485549616 22223350 30 18056197122896310123 22224240 67 18201999924203620923 22956985 138 17828207588745868802 229767 44 18411131472281505762 23569917 315 18341897432873723671 392239 28 17918278674938628577 4093350 32 16988011479117971199 4340502 62 17917716781394070101 465052 167 17822019726071835624 5104073 3 18266754656610483169 5385378 56 18270129998377595259 54039377 194 17604141516753179674 56633871 153 18337662097092843794 58807428 26 18412265021229358926 6679774 75 18114475508625490634 79837 15 18340775930633038059 9981440 41 18412553111115478875 > 598.14 13.37 4.76 1.53 1.29 5.35 -0.07 -4.06 -10.48 -0.99 1.85 0.92 -0.21 -0.78 > 1312.601 > 328.3 > 2 5 10 $$$$