54660673 -OEChem-05042412593D 58 62 0 1 0 0 0 0 0999 V2000 1.9457 3.7931 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 -0.4460 1.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 2.0281 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 -2.5149 -0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9174 -1.4501 0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 0.0299 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 1.3478 -0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -0.7775 0.5543 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 2.1902 -0.7483 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4069 0.9007 -1.5844 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2825 1.7707 0.4830 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2762 0.7939 -0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0331 2.5834 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 0.3854 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9518 2.9445 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 -0.1957 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4847 -0.8251 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 1.1688 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 -0.1955 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -1.1082 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 -1.7519 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -0.4113 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0039 -0.5231 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 -2.9488 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 -1.6639 -1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2652 -1.5855 0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 0.2281 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 -1.8969 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3731 -0.0832 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6342 -1.1456 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9466 -0.6412 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 2.9854 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 1.1175 -2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 1.2762 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0554 1.3738 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 2.9979 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 3.2970 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -0.7903 -0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 3.5243 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 2.5950 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0853 -1.6028 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2168 -2.0990 -1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3963 4.5307 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -2.0765 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4741 -1.2361 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7341 0.1717 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3967 0.1975 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -3.5197 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 -3.6215 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1543 -1.3914 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6165 -2.2212 -1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 -2.1796 1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 1.0559 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7776 -2.7249 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1436 0.5399 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9018 -1.0234 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9726 -0.7309 -0.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8677 0.4004 0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 43 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 38 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 2 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 54660673 > 1 > 1 7 5 9 2 4 3 8 10 6 > 37 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.57 17 -0.15 18 0.62 19 -0.01 2 -0.57 20 -0.15 21 0.3 22 0.3 23 0.03 24 0.28 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 38 0.36 4 -0.56 41 0.15 42 0.15 43 0.4 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.9 7 -0.47 8 -0.66 > 7 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 23 26 27 28 29 30 rings 6 4 8 21 22 24 25 rings 6 7 14 17 18 19 20 rings > 31 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 03420E4100000001 > 100.0346 > 66.448 > 10692045 39 17775569732143585327 11115154 58 15719393906649367669 11456790 92 18271540754007053129 117089 54 18122346775162043082 11961588 58 11746939784914051512 12107183 9 18131632313575777495 12592606 108 18261393373726405035 12633257 1 17346313855545277036 12895836 83 9727627302633242797 13150687 139 12107788468064973704 13533116 47 18337388343760215953 13540713 5 17272555390118234932 13673619 4 18260265235597749772 13685833 64 18260830397163948782 13690498 29 17530960255025286359 13782708 43 18334570239591885942 14216079 64 18335421257566212479 14251764 30 18335701607699315626 14341114 176 18343580767847240072 14347424 109 18272932760337493529 14955137 171 18341892983201967694 15064986 96 17273133484453727254 15183329 4 14996278133317785681 15392192 104 17060339677486111350 15475509 35 18187637012299814634 15475509 84 18131915957348177016 15840311 113 11887957636150136878 16728300 4 18194955254046432574 19301679 30 18057329392672760094 19304144 158 9655578487413795435 20501277 279 18272644698231385240 20715895 44 9943802301229914510 21033648 29 16343416198970386496 21130935 74 18266462195460740011 21150785 3 11602539840981269863 21267235 1 18408606946033088542 21304304 249 18410015433545858319 21792934 111 17846502509460796137 21987483 16 17841426244664591195 22223350 30 17630031896317758627 23522609 53 18045253516146578476 23559900 14 18114462361524069981 2838139 119 10735866254163936394 3004659 81 17458062690059475277 3383291 50 18409164411583214283 3472631 163 10879986973983368754 3504750 166 18342454881706391159 4107672 100 16806159948338826191 437815 12 18411140212676908362 439807 62 17675925378416669002 445580 126 11527948937065551910 465052 167 18410293614345306838 474113 269 18341040879430045383 5104073 3 18343589564230861401 5372103 7 12757736261111703142 54039377 194 18336547106841107878 56633871 153 18272363178870405086 58260988 587 18190461765489637808 6058803 2 17199088256570120901 6697151 62 18266713875447698917 7970288 3 18187923946191118410 8863177 126 18262237827914004778 9896288 288 17912928275480215976 9962374 69 18272079552067236142 > 593.68 20.7 3.1 1.47 20.25 1.48 -0.1 -18.75 -4.5 -4.38 -1.22 -1.22 0.09 1.12 > 1294.591 > 324 > 2 5 10 $$$$