68737963 -OEChem-04182423573D 60 62 0 0 0 0 0 0 0999 V2000 -4.7306 0.3477 -1.4443 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2164 2.2657 -0.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 -2.4495 -0.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7018 0.1211 -0.3342 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1664 0.4838 -0.1865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 -0.3589 0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3724 0.4729 0.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 0.5402 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 -0.2065 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 1.2963 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 -0.5727 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 0.0635 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 0.6907 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8266 -0.3838 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0052 1.9756 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3006 -0.4398 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 2.1978 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 1.1430 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6635 -0.1047 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8838 -1.6162 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0919 0.6838 0.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6623 1.3430 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2582 -1.6692 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4663 0.6310 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0494 -0.5455 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7985 0.5580 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5922 -0.2747 0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5193 -0.6018 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2294 -1.7541 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7191 -3.8364 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -0.3709 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5312 1.1606 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 0.6789 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 -1.0308 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 1.5457 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 2.2310 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 -0.7311 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -1.5116 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4812 -1.3806 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 0.3031 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 2.8162 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7599 3.1999 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2555 -0.9877 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2781 -2.4980 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 1.6066 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7005 -2.5908 -0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0720 1.5135 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9911 0.2144 2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 1.6068 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 -0.2344 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4302 0.1017 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6652 -0.1571 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7391 -0.2983 -1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9083 -1.6134 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0605 0.0599 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4169 -2.1572 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1716 -1.8986 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3639 -4.3194 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 -3.9921 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9085 -4.2896 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 19 1 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 7 50 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 68737963 > 1.2 > 1 52 58 29 57 40 33 37 56 13 31 48 42 4 25 6 34 35 26 16 49 43 45 18 47 14 30 51 22 38 44 46 20 3 50 39 5 36 19 24 11 41 8 28 15 9 12 54 55 21 27 17 7 32 53 2 23 10 > 37 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.41 14 0.2 15 -0.15 16 -0.14 17 -0.15 18 0.09 19 0.16 2 -0.57 20 -0.15 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 -0.14 26 0.3 28 0.14 29 0.28 3 -0.56 30 0.28 4 -0.66 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 50 0.37 6 -0.62 7 -0.73 8 0.3 9 0.3 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 5 6 13 cation 6 16 20 21 23 24 25 rings 6 4 5 8 9 10 11 rings 6 6 13 15 17 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0418DBAB00000001 > 85.7328 > 40.597 > 10 15 16558752330461354477 10076449 9 17313103046714702204 10168742 298 16588311557591547218 10299344 5 18335138730638700633 10533779 47 18341902882722258202 11135609 127 12463278250772382386 11211813 74 8358253744761039638 11408170 108 18411705361495790739 11638347 137 18201720652445101138 12013929 2 18335136476187084613 12089408 11 18272090535052881521 13617811 41 15502374509573309814 14040221 8 14490466470476729751 14117953 113 17240202148696248043 14202775 3 18335143133334484363 14216079 64 18410012110042582498 14251764 18 18260829341024246793 14251764 46 18131633404260035345 14344974 52 10231747895580498741 15131766 46 17412172540534525072 15510794 2 18412825768244411359 15840311 113 18114183085971886148 16067689 302 18340487765010124214 1818759 1 18040437693680895746 19301679 30 18130511821729112092 20105231 36 18261109643828521522 2026 5 18264766568169034470 20554085 129 13830128374326378398 20771845 140 16558750084473482542 20812841 46 17418088837373766824 21057603 308 12397171141188949358 21095086 128 18411980282404570423 21130935 74 18271522121790361530 21150785 3 9223236247775679913 21267235 1 18186237329782166628 21362267 20 18271243950093128895 21362267 313 17775012245388350368 22224240 67 18260827142169387315 22899556 105 17973445400802943234 232437 2 18408886256963577267 246663 6 17458061573093931504 249057 3 12612753540706024777 335352 9 17967816080722484168 353859 58 17830734258805998650 4625314 4 18187364376254970501 5470011 282 12757147970375669184 57828716 16 17203333252549431514 6201320 215 17416972734114013441 > 579.85 36.77 2.32 1.02 8.07 1.71 -0.1 21.18 3.17 -7.47 -0.65 0.01 -0.08 1.08 > 1211.762 > 326.6 > 2 5 10 $$$$