80120 -OEChem-10101915423D 58 63 0 0 0 0 0 0 0999 V2000 -2.5911 -3.0722 2.9449 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 3.0721 2.9450 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 1.8713 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2518 -1.8713 -1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 -0.0835 -0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2149 0.0836 -0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -4.3908 2.0173 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8516 4.3907 2.0174 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3682 -3.3096 3.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -2.7413 3.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 3.3095 3.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8313 2.7413 3.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5829 -1.8037 1.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 1.8037 1.1096 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 -0.2292 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 0.2292 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 0.2977 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -0.2977 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9929 -0.2132 0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 0.2132 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 -1.2637 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 1.2637 1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -1.2512 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 1.2512 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 -1.7738 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 1.7737 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 1.3922 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -1.3921 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 0.3337 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 -0.3336 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 1.9389 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 -1.9388 -1.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 1.4283 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 -1.4283 -1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 2.9764 -2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 -2.9764 -2.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 1.9553 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7495 -1.9552 -2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 3.4984 -3.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -3.4982 -3.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 2.9890 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -2.9890 -3.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 -1.6662 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 1.6662 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 3.3928 -2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1538 -3.3929 -2.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7677 1.5775 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7676 -1.5774 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 -2.5727 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3389 -1.4537 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 1.4536 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 2.5725 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9334 4.3031 -4.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -4.3029 -4.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 3.3974 -4.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2361 -3.3973 -4.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -4.6661 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 4.6661 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 1 10 2 0 0 0 0 1 25 1 0 0 0 0 2 8 1 0 0 0 0 2 11 2 0 0 0 0 2 12 2 0 0 0 0 2 26 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 29 2 0 0 0 0 6 30 2 0 0 0 0 7 57 1 0 0 0 0 8 58 1 0 0 0 0 13 23 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 24 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 19 2 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 31 35 2 0 0 0 0 32 34 1 0 0 0 0 32 36 2 0 0 0 0 33 37 2 0 0 0 0 34 38 2 0 0 0 0 35 39 1 0 0 0 0 35 45 1 0 0 0 0 36 40 1 0 0 0 0 36 46 1 0 0 0 0 37 41 1 0 0 0 0 37 47 1 0 0 0 0 38 42 1 0 0 0 0 38 48 1 0 0 0 0 39 41 2 0 0 0 0 39 53 1 0 0 0 0 40 42 2 0 0 0 0 40 54 1 0 0 0 0 41 55 1 0 0 0 0 42 56 1 0 0 0 0 M END > 80120 > 0.8 > 1 2 > 56 1 1.49 10 -0.65 11 -0.65 12 -0.65 13 -0.9 14 -0.9 17 0.09 18 0.09 19 0.09 2 1.49 20 0.09 21 -0.15 22 -0.15 23 0.1 24 0.1 25 -0.01 26 -0.01 27 0.4 28 0.4 29 0.4 3 -0.57 30 0.4 31 0.09 32 0.09 33 0.09 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.57 50 0.4 51 0.4 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.5 58 0.5 6 -0.57 7 -0.68 8 -0.68 9 -0.65 > 3 > 22 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 cation 1 13 donor 1 14 cation 1 14 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 9 10 anion 4 2 8 11 12 anion 6 15 17 19 21 23 25 rings 6 16 18 20 22 24 26 rings 6 17 19 27 29 31 33 rings 6 18 20 28 30 32 34 rings 6 31 33 35 37 39 41 rings 6 32 34 36 38 40 42 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 000138F800000001 > 159.0402 > 111.857 > 10258939 38 17835486665064750111 10622 236 16056020339042964957 10974685 15 18334851744855739015 11049842 53 17097762474749581795 11093857 51 16882429659732833103 11115154 58 17270021810528338941 11135926 11 17846502530914345662 11227688 84 17124825789922243446 11445158 3 17912101730668248800 11582403 64 17763132095164376409 12655364 131 16557887045154687146 12788726 201 16835168174445935320 13782708 43 18411428297334578503 13911987 19 18059866108048412796 14114206 34 17693948397036075924 14114211 68 17391078028388452533 14415360 78 17486768856113979328 15219462 58 17915483755130544465 15297060 5 17751640936224292045 15320294 125 16300319784194837737 15324884 4 18338517555049660430 15684970 41 16521623110437796491 15878777 1 16516811553022935425 19304152 47 17541348651882003856 19315092 285 15337399326280715270 20511986 3 15719111357371611518 21033650 10 16879381985257242094 21716022 299 16892560460728294855 21987440 362 17391039605072691752 22440779 20 17907060293302014977 376196 1 17907815705156613905 4015057 19 18059572421508722431 46194498 28 18410298020892426572 5223283 242 17485350198108948237 59025328 239 16915075336729794092 6677587 24 16689561163782778236 6700243 42 17897191167030815894 70251023 43 17416945271612931181 9849439 229 17315896786272443933 > 803.38 10.15 5.24 5.03 0 0 0.76 0 -7.17 0 2.68 0 0 12.1 > 1825.538 > 418.4 > 2 5 10 $$$$