56443238 -OEChem-05092408193D 47 49 0 1 0 0 0 0 0999 V2000 1.1528 2.8111 1.1103 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 -3.0687 1.6273 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -2.3707 -0.4321 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 -1.2090 1.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -1.0276 -0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8081 -0.3504 -0.2304 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5332 1.0316 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8244 0.6418 -0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 -0.2886 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5932 0.8644 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6146 -0.1663 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7545 0.9475 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6526 -1.4637 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4882 -1.6298 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3618 1.0086 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -1.4026 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6351 1.3517 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2808 0.7860 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 1.3114 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 -0.1004 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6994 -0.4550 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 1.3396 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 1.5353 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 2.5050 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9586 -0.9468 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 1.0434 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 -0.1977 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5331 -2.5002 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2472 1.6457 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6246 0.6669 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2757 1.8968 -0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1074 -2.4490 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5755 -1.5098 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1951 -2.2570 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2866 -2.1610 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 1.9921 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 -2.3297 -0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2606 2.2472 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6468 1.6036 1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0653 0.5885 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 1.7134 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 2.5030 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 3.1960 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3101 -1.9031 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0354 1.6265 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7815 -0.5788 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -3.1589 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 19 1 0 0 0 0 8 22 2 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 17 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 16 2 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 23 2 0 0 0 0 19 24 2 0 0 0 0 21 25 2 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 56443238 > 1 > 2 32 43 29 38 39 23 26 36 10 30 25 14 21 40 19 16 45 33 35 1 34 12 37 15 27 9 28 17 8 24 18 22 42 13 31 3 6 41 11 44 46 4 5 20 7 > 37 1 -0.08 10 0.37 11 0.09 12 -0.15 13 -0.15 14 0.37 15 -0.15 16 -0.15 18 0.05 19 0.17 2 -0.34 20 0.54 21 0.08 22 0.44 23 -0.15 24 -0.11 25 -0.15 26 -0.15 27 -0.15 28 0.96 3 -0.34 31 0.15 32 0.15 36 0.15 37 0.15 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.84 7 -0.49 8 -0.57 9 0.1 > 8 > 7 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 1 8 19 22 24 rings 6 18 21 23 25 26 27 rings 6 9 11 12 13 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035D416600000002 > 91.6775 > 35.522 > 10299344 5 18408325492736962029 11524674 6 16917350368369561767 12107183 9 17761489197196239753 12166972 35 18411982507351357581 12516196 113 18131067143345940072 12592606 108 18131349730808676183 12788726 201 18059014977972601512 13533116 47 18408318869955537475 13785724 45 17985272867591260327 13899415 154 18202003235444122976 13914758 101 15123519077529033977 14114211 68 17968393277552626590 14251764 18 18411982468764275479 14294032 229 16772131146160631513 14617045 38 18334576849741836878 14933364 13 18334858329335385301 15183329 4 18342738507944693721 15352257 5 18187365450340017315 15361156 5 18114185289226311367 15439362 3 17977105983611274620 15537594 2 18341889710310710158 16993438 75 17606130712785500842 18608769 82 17895762910580506195 19319366 153 18260259755679162914 1979834 28 17703500013798265022 21033648 29 15195277578370626832 21267235 1 18272937128340208804 21859007 373 13182478620485117579 220451 1 18409728474195960639 22224240 67 10665228176523742692 23516275 137 18197803053524046002 23522609 53 18196400137074982585 23559900 14 18265890435806733745 239999 70 18130507522403616900 255183 451 18054514604457241614 27425 322 15575568002096170824 3004659 81 18411698807259366592 335352 9 18272932739479861485 345986 75 18200300014401734768 350125 39 18412261723317071837 4073 2 18189336938759493411 4098825 35 17968374554940655965 437795 51 17967540055985757723 439807 62 18260546697399284664 46194498 28 17385723625582885100 465052 167 18131917074592866532 59755656 215 18335420183797664071 6371009 1 8862942779595534023 > 538.85 21.79 2.68 1.07 24.57 0.4 0.17 1.4 -2.29 -1.87 1.06 -0.84 0.03 -1.58 > 1146.15 > 305.1 > 2 5 10 $$$$