6918542 -OEChem-04192423323D 47 49 0 0 0 0 0 0 0999 V2000 2.3802 -0.1870 -1.4894 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 0.7853 -2.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 -1.5858 -1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 -3.6968 1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -0.1423 -1.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 3.2088 0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 0.6205 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2899 -0.7098 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -1.1653 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5018 1.5067 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 0.9412 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 2.3641 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 -1.5730 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 -2.4459 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 0.3927 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8713 -2.8567 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -3.2845 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 3.9765 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 2.3998 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6352 -0.5198 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 1.7426 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 -0.0640 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 2.1982 1.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5948 1.2948 2.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 -3.2002 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4177 2.1648 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3719 0.8670 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3345 1.8553 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 2.9956 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7274 1.7075 1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -1.1891 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -2.8094 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2694 -4.2833 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1567 4.6006 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1955 3.3303 2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 4.6586 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9662 3.0081 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 1.5473 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0904 2.0440 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -1.5803 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 2.4605 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -0.7670 2.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4084 3.2565 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1242 1.6498 3.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 -3.9977 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 -2.9809 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1837 -2.3434 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 6918542 > 0.8 > 1 18 35 31 11 15 36 30 27 34 8 20 25 23 3 22 16 29 28 5 4 24 9 37 33 32 7 38 21 14 17 19 26 13 10 2 12 6 > 33 1 1.29 10 0.18 11 -0.3 12 0.27 13 -0.15 14 -0.15 15 -0.01 16 0.08 17 -0.15 18 0.27 19 0.27 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 28 0.15 3 -0.65 31 0.15 32 0.15 33 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.32 6 -0.81 7 -0.18 9 -0.15 > 6 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 5 5 7 8 9 11 rings 6 15 20 21 22 23 24 rings 6 8 9 13 14 16 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0069918E00000001 > 66.2946 > 35.628 > 10042902 136 12469511287047446641 10074138 170 18260256482665248163 10319926 262 18411130351711480778 1100329 8 17976263434979924791 11070050 100 18051710857994764809 11578080 2 17988380233294990306 11595378 159 18189909783979915714 12160290 23 18334016129087575895 12422481 6 17749389205298290467 12549972 3 18201731608885749566 12553582 1 17902804289875900350 12633257 1 17769653432216119218 12788726 201 17972616642583216647 12892183 10 18191849327572055416 13140716 1 18335701585707352142 13692114 37 18339921516310498111 13965767 371 17970900068804197508 14178342 30 18333448755106751598 14289278 72 18337668608168436482 14468879 13 17632285783342709068 14787075 74 18202271495170947713 14955137 171 17402894423543078703 15142526 21 18198621034772585689 15295992 7 18199472069329656102 15842332 3 17458917040680186292 20600515 1 17695077982046262979 21049683 118 18263353699562614513 21344244 78 17693400119282126523 21475661 188 17986948557740313808 23557571 272 18265058105583466302 23559900 14 18409176523648867662 23845131 108 18192149296720419945 244849 19 17916880040471726054 25147074 1 17531537589024440676 3117164 225 18262792956795310138 345986 75 17752749501337082043 3886686 26 18116697531230238666 392239 28 18342740698457396153 4340502 62 18338797793851633237 474 4 18128808660151945412 5104073 3 18117814760272837448 57527573 199 17987786424677449912 57527585 21 18057594571968816668 58807428 26 18189044300825072579 653340 110 18410866456004238107 7097593 13 17968916657771162154 79837 15 18336264548935961769 81228 2 18115602567882638191 9658208 31 18268447745318033573 9777508 108 18338246972653467995 9981440 41 17773854507110371306 > 490.77 9.52 4.8 1.88 1.52 0.57 0.18 -7.01 -5.13 -8.17 -2.35 1.93 -0.33 1.27 > 1041.38 > 278.2 > 2 5 10 $$$$