44202201 -OEChem-04242400243D 49 52 0 0 0 0 0 0 0999 V2000 1.1549 -2.9714 -0.0254 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 0.3064 -0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3662 -1.8368 0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 3.8139 -0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 5.6282 0.4205 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -1.5142 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -0.7555 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -0.4126 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -2.1420 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -1.5966 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 0.0688 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9582 -1.7570 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -1.6152 -1.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -1.6584 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 -2.7178 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2762 -1.6953 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 -1.7385 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9148 -0.4992 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 -1.8781 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 0.9292 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1134 -1.8554 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0841 -1.9091 1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 3.3933 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 2.0541 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2813 4.5305 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 -0.3345 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6257 5.1621 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 3.0012 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5352 1.1515 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -1.5664 -2.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3164 -1.6437 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -3.7964 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7826 -1.7059 -2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 -1.7836 2.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 -2.3778 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1929 -1.9169 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -2.7271 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 -0.9393 -1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 -1.9694 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9065 -1.0158 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 -2.8029 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 4.6204 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0459 0.4550 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4295 -0.9098 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4531 -0.9394 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 5.7497 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1934 2.5433 -1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 2.2345 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4507 3.6282 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 27 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 18 2 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 19 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 20 24 3 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 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 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 44202201 > 0.8 > 1 2 > 36 1 -0.08 10 0.05 11 -0.15 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.02 21 0.37 22 0.37 23 -0.13 24 -0.02 25 0.08 26 0.28 27 0.04 28 0.26 29 0.15 3 -0.84 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 0.05 42 0.15 46 0.15 5 -0.57 6 -0.01 8 0.02 9 0.04 > 3 > 7 1 2 acceptor 1 3 cation 3 4 5 27 cation 5 1 6 7 8 9 rings 5 4 5 23 25 27 rings 6 10 12 13 14 16 17 rings 6 7 9 11 15 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A278D900000001 > 81.3087 > 35.582 > 10050765 1 18194402187693720518 102385 1 17979077081072422022 10411042 1 18410855498788161703 10688039 33 18335424564463852283 11578080 2 17272535439879054930 11646440 116 18334300906588337610 12058002 1 17388286501024523238 12236239 1 17704357688222807771 12293681 4 18187654621223116851 12516196 113 18410012177834105522 12741549 16 17822284725653881933 12788726 201 18334006169068861890 13134695 92 18337954609639451367 13540713 4 17986108501604259758 13540713 5 17970914346109264106 13590594 115 18411701002404048609 138480 1 15096206813473911509 13911987 19 18116730680093576158 140371 6 18260843613295607966 14068700 675 17988363775470844745 14363568 33 18192999446367294429 14415361 192 18268967874790503752 14849402 71 18122354733608621017 14955137 171 18192720157455227490 15021287 119 18271245053677443655 15081414 286 18267582596960019873 15131766 46 15408902973349346162 15198563 99 18411705348573920812 15400415 2 17402048899254838912 15419008 47 17967526909597156247 15439362 3 17907855463784891593 15483637 11 18338516309705031528 15927050 60 17545041498584830394 15968369 153 18057015000459868636 16087824 20 18339361847997057245 16988056 13 18265599056983734981 16993438 75 18118690907694539801 17138139 8 17549496810279780893 17980427 23 17988380225485888171 17980427 26 17621878016727696749 1813 80 18200610171096545462 18365409 1 18121219779821944781 18681886 176 18269265940662369107 19301679 30 18337956679819716354 19319366 153 16973915529412531417 19427546 62 17474108700657465504 20238998 120 18413107285907486065 21049683 271 18116441538119693989 21641784 216 18187380813226798860 23558518 356 18117006481418183042 23559900 14 18265610073701650987 23845131 108 17543631933188542433 23929065 36 18195222465836920154 24771293 8 18058160820962743504 283562 15 18334857173899583386 3380486 145 18266199265488325001 3886686 26 16183237536676433008 4015057 19 18191585457635512971 5171179 24 18129926996748084656 5969126 39 18412820275012797214 6004065 56 18266170824183358451 7164475 11 18338520729669133670 9777508 108 18051409565801423784 > 559.26 12.65 6.63 0.99 7.17 14.87 0.03 -11.73 -0.2 -4.76 0.34 -1.34 -0.39 0.55 > 1213.353 > 310.7 > 2 5 10 $$$$