2163222 -OEChem-04242405343D 48 51 0 0 0 0 0 0 0999 V2000 1.2284 -0.7828 0.0423 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2738 -0.9653 -1.6324 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9540 -2.1286 0.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8643 0.5850 -0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 1.8325 -1.7191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -2.4899 0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 0.2333 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 -0.1045 0.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -0.3743 -0.9420 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 -0.4260 -0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6043 -1.5132 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3396 0.1709 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7048 -2.3805 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 -0.7699 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 0.9058 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 2.2431 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 1.7311 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 2.7795 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 1.7692 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 0.7544 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 0.8367 -1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -0.5995 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -1.3695 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 -0.2072 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9220 -0.1871 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1610 -0.4697 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8010 0.3235 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3118 -0.2349 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9518 0.5584 2.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2071 0.2793 1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 -1.7878 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 -1.7007 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 1.2009 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3104 0.0168 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4634 -3.4392 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -2.2004 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4737 -0.5679 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3335 -0.6413 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9665 2.7804 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 3.8051 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 2.7120 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 -1.6592 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 0.0065 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 -0.8011 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 0.5653 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2891 -0.4526 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8718 0.9587 3.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1032 0.4621 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 21 2 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 30 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 2163222 > 1 > 1 19 47 17 32 39 27 11 3 37 35 28 36 21 42 25 33 10 45 13 8 38 2 20 30 14 23 44 48 22 41 43 31 18 29 16 7 5 6 46 15 34 24 26 12 9 40 4 > 38 1 -0.24 10 -0.55 11 0.37 12 0.37 13 0.28 14 0.28 15 0.22 16 -0.15 17 0.09 18 -0.15 19 -0.11 2 -0.19 20 0.12 21 0.62 22 0.36 23 0.77 24 0.57 25 0.12 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 -0.15 39 0.15 4 -0.28 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.82 9 -0.42 > 7.6 > 10 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 cation 5 1 9 20 21 23 rings 5 4 15 16 17 18 rings 6 25 26 27 28 29 30 rings 6 3 8 11 12 13 14 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0021021600000001 > 63.2034 > 50.748 > 10280341 67 15769224822035450929 10533779 47 18337121085536939651 10666366 153 17531240643739079575 10692045 39 18410579487089122379 10917259 128 16414927318607567787 11456790 92 18202007637770083305 11476731 38 8214139673112325889 11524674 6 17168144589999098331 11638347 137 18334299790650701451 11761917 142 15625398800531539073 12107183 9 18272370884331221348 12144603 126 17988923418864287840 12236239 1 18131351942969813757 12717326 120 16227196862432559267 13422730 43 16845570942399550207 13533116 47 18341609343878582296 13673619 4 17748543736501741084 13685833 64 18260827090782740884 14028597 1 17988928820862151443 14216079 64 18259981557471608078 14251764 18 18202565090091199924 14347424 109 18272368707194785416 15131766 46 15910484793041407696 15183329 4 17775013413477094565 15301273 46 17312820480995470981 15419008 145 18200877270791700296 15419008 47 17458338632818135909 1577012 14 18059858410575442021 18608769 82 17458064889489309394 19301679 30 17916872288730703750 19315958 150 18263081162624212832 20105231 36 17967534558686406186 20554085 129 15123789574406027158 21130935 74 18339079418513993291 21150785 3 11602537624097487736 21267235 1 18260828177462279412 21403212 168 18413389826162212163 21591340 7 17988922276202163319 21781051 124 16950857963202721362 23559900 14 18264192773464882196 23569917 315 18335986480090869399 23569943 247 18263352621014892898 246663 6 17240484706194264128 24893992 56 17775287205812101203 2838139 119 16917347056807630393 3009799 131 12751522885640502963 3178227 256 18333733507628838322 4093350 32 16916792838396212646 437795 160 16343408601220881927 437795 51 17530682087358510290 5104073 3 18193549185132857752 5937810 71 11527685042471718051 6058803 2 17697868521103607316 > 569.67 27.65 2.2 1.37 11.72 0.21 -0.14 -7.22 -11.11 -5.02 0.09 2.61 0.26 -1.19 > 1224.052 > 316.1 > 2 5 10 $$$$