13697758 -OEChem-03282417153D 47 50 0 0 0 0 0 0 0999 V2000 -0.6352 -2.6071 -0.5218 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6852 -0.5728 0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -3.0801 1.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 0.8817 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 0.7704 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 -0.5561 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -0.3856 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 -1.2863 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 1.9114 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -1.0401 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 -0.4948 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7533 2.0307 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6939 0.6166 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 1.9277 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 2.6159 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6835 2.2872 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -1.1091 -1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7189 -1.4399 0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 0.4667 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 3.7113 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 3.3826 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 -1.5792 -1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -1.9098 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 4.0946 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6992 -1.9795 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 -3.4260 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 1.6203 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 -4.8509 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -1.4765 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 2.9832 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 2.8074 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3969 2.3286 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 1.7415 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 -0.8009 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2121 -1.3923 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 4.2657 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 3.6811 2.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -1.6333 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 -2.2216 1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 4.9474 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7209 -2.3453 -0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4657 2.1123 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1611 2.3343 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9248 1.2382 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7774 -4.9453 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -5.4893 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -5.1741 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 26 1 0 0 0 0 2 19 2 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 35 1 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 13697758 > 0.8 > 1 7 8 5 6 11 3 2 9 4 10 > 41 1 -0.21 10 0.05 11 -0.11 12 -0.18 13 0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.49 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.66 27 0.06 28 0.06 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 5 -0.2 6 -0.05 7 -0.2 8 0.06 9 0.05 > 5 > 7 1 2 acceptor 1 3 acceptor 1 4 cation 5 4 5 6 7 8 rings 6 10 17 18 22 23 25 rings 6 4 7 11 12 13 14 rings 6 9 15 16 20 21 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00D102DE00000001 > 82.0048 > 35.623 > 10675989 125 16606314669269684389 10930396 42 18194093280776299946 1100329 8 18410852165946709851 11578080 2 18046082693746590788 12236239 1 17822861849326868814 12788726 201 18122072992571271870 12930653 34 17835520796947551404 13140716 1 18411700998161705379 13149001 5 18410583898316058118 14022347 108 18338520721158567098 140371 6 18130521742502140294 14466204 15 18193270793605256625 14790565 3 18337681797575106716 14955137 171 18270685242516245455 15439362 3 18410289246290681460 15927050 60 18195527214677275142 1601671 61 18123187905397597565 17980427 23 17844217779678911940 1813 80 18199753544480628556 18681886 176 18411412874027273699 19319366 153 17604150337967418962 19591789 44 18194118517065191806 20028762 73 18272646853567015439 20600515 1 18270391682134397762 20642791 105 17755571647744454716 20642791 13 17843970234796503832 20642791 239 18044968803359891564 20691752 17 17895177952707848335 20775438 99 18128240380408004215 20905425 154 17981053225826784254 21033648 29 16915074237059540587 21709351 56 18339633448547984261 22311459 1 18338796685786753767 23366157 5 18261950860006327940 23558518 356 18194389211795588359 23559900 14 18408599241394918441 266924 87 17762335121054263486 283562 15 17907305347515075190 3178227 256 18337402543539177843 3380486 77 18191879937582791334 3411729 13 18340196492838211736 350125 39 18411139108744160757 469060 322 17979365161924651264 484989 97 18262818357474711955 5104073 3 18412552029084082417 59755656 215 18122344854867368148 7364860 26 18272369802084430500 9981440 41 17697016395138773312 9999458 23 18408602535586946391 > 553.64 9.12 5.58 1.21 11.06 0.47 0.1 -1.11 -1.44 -4.05 1.2 -1.08 -0.03 1.05 > 1231.525 > 294.8 > 2 5 10 $$$$