4691858 -OEChem-04192401093D 50 55 0 1 0 0 0 0 0999 V2000 0.4568 1.3546 -2.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3263 1.2631 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0428 -0.3557 -0.7304 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8402 0.9940 -2.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8689 -1.3608 1.1148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 -0.3137 0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7675 0.7083 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -0.0454 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -1.7087 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9517 0.9083 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 1.4491 -1.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6834 0.7403 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9043 -0.6400 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9306 1.8232 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5553 2.3387 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 2.5197 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 0.2541 1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 -2.6206 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4755 -2.0803 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 -0.8882 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 0.4468 -1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1124 2.0368 0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 0.4777 2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 -3.9184 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 -3.3782 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3473 1.3670 2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 0.0335 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0382 -4.2972 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 -0.1334 1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1598 1.1049 2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 1.9206 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -0.1722 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 2.8994 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 3.2222 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -0.4351 2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 -2.3453 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 -1.3894 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2707 -1.8920 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9673 -1.0260 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8768 0.6139 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8661 2.7347 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -0.0421 3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -4.6348 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 -3.6736 -2.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2648 1.5441 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7986 -1.6958 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -5.3079 -0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4992 -1.0212 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6522 1.3699 3.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 2.9405 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 27 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 21 2 0 0 0 0 5 13 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 27 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 2 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 4691858 > 0.8 > 1 9 7 5 10 3 12 6 4 2 11 8 > 45 1 -0.16 11 0.08 12 0.25 13 0.49 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 0.55 21 0.44 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.04 28 -0.15 29 -0.15 3 -0.47 30 -0.15 31 -0.01 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.62 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.85 50 0.15 6 0.43 7 -0.14 8 -0.12 9 -0.14 > 3.4 > 11 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 4 21 cation 3 3 5 13 cation 5 2 27 29 30 31 rings 6 1 6 7 8 11 12 rings 6 10 14 17 22 23 26 rings 6 3 4 8 12 13 21 rings 6 7 10 11 14 15 16 rings 6 9 18 19 24 25 28 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0047979200000001 > 89.3963 > 56.011 > 10006869 2 17631172975082098377 10674148 151 18337968882807968956 11070050 100 18343302591220731890 12422481 6 18113328713343056017 12633257 1 17894905273887346473 12788726 201 17473825507915311510 13540713 4 17897716570775197053 13583140 156 17917991715947816539 13782708 43 13696682829864984920 14739800 52 17704068465461965513 14931854 50 12175354664219377088 15420108 30 18270951431810507382 15775530 1 17971178245140244821 15950262 2 16700033080572123872 17913733 40 18341322340614102729 19377110 9 18340488967447401539 1979834 28 18260836994465706925 20739085 24 17967541189424795349 21421861 104 18341052895735273667 21424621 283 17845927558867713896 21927370 108 17695345868332440386 22149856 69 18196681608547095459 22182313 1 17895748475036792063 22393880 68 11239705371702309129 2260408 40 18336551504000700577 23559900 14 18265348230608714031 244849 19 17970337114803482575 27425 322 17416955308856355008 3411729 13 18343585122585551019 376196 1 16270217483656257944 392239 28 16588296232963092617 44317340 157 10303803273557661849 460360 51 17313945204477128181 465052 167 17240197742534458736 5385378 56 18412826867808903618 563151 74 18272942609098475715 6371380 46 17249761058698015245 > 611.28 12.25 3.83 2.36 17.15 5.04 0.18 -9.38 8.88 -4.62 -0.63 -0.49 -0.86 -0.14 > 1390.292 > 314.8 > 2 5 10 $$$$