10996057 -OEChem-04192422193D 78 82 0 0 0 0 0 0 0999 V2000 0.5716 2.0142 0.9050 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -1.9241 2.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -2.5761 -2.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -1.3114 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 -4.0202 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 -2.3737 -1.7619 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 -0.4669 0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6986 0.8179 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 -0.4153 0.2391 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 2.9454 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 3.6532 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2795 1.9086 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2004 4.2714 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6498 2.5298 0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 3.2398 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 2.2900 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.6908 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 1.0612 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 -0.2136 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6605 -1.2448 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 0.6355 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 -2.0706 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -1.4203 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 0.3559 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -0.1449 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2641 0.3483 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 -2.4181 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -3.0685 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8566 1.6344 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5708 -3.2422 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 1.6149 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 -1.8166 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8377 2.6257 -0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6093 0.0027 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1871 2.2944 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5647 1.0023 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 -4.3162 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1795 -2.7225 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2327 3.3383 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -2.6750 2.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9287 -1.8336 -2.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 3.7058 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 2.9395 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 4.4388 -1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 1.4712 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 1.0857 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 5.0882 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5893 4.7123 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3539 1.7511 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5749 3.2457 1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4013 2.4998 -1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1403 3.7298 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2512 3.0400 -0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 1.5172 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 2.4649 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 0.9175 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 1.7584 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -0.7850 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -3.7055 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8018 2.4500 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 -2.0223 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9671 -2.0115 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5440 3.6327 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9168 -1.0002 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6161 0.7530 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 -4.8385 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -5.0741 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5975 -3.8903 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5629 3.3316 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1012 3.1647 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8505 4.3361 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -2.3463 3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 -3.7407 2.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -2.5155 2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7257 -2.0841 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7223 -0.7590 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2628 -2.0910 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 -4.6374 -0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 40 1 0 0 0 0 3 27 1 0 0 0 0 3 41 1 0 0 0 0 4 25 2 0 0 0 0 5 38 1 0 0 0 0 5 78 1 0 0 0 0 6 38 2 0 0 0 0 7 19 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 25 1 0 0 0 0 8 57 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 26 29 2 0 0 0 0 26 34 1 0 0 0 0 27 30 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 37 1 0 0 0 0 31 60 1 0 0 0 0 32 38 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 35 2 0 0 0 0 33 63 1 0 0 0 0 34 36 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 M END > 10996057 > 1.2 > 1 43 32 113 81 37 116 121 65 55 80 63 61 106 107 30 73 46 66 56 58 44 98 24 104 38 105 97 59 74 92 40 119 12 48 67 75 22 94 20 95 114 11 60 111 122 93 108 42 71 35 115 51 78 69 50 87 91 10 27 102 89 21 83 36 28 120 33 18 64 68 72 123 82 47 101 96 76 7 45 112 86 100 118 62 53 110 34 109 77 19 6 29 16 49 99 85 26 88 25 39 90 23 14 84 117 8 70 31 4 54 52 17 79 13 57 9 41 2 103 3 5 15 > 41 1 -0.08 17 0.18 18 -0.14 19 0.17 2 -0.36 20 0.05 21 0.44 22 0.08 23 -0.15 24 -0.24 25 0.71 26 -0.15 27 0.08 28 -0.15 3 -0.36 30 -0.14 31 -0.15 32 0.32 33 -0.15 34 -0.15 35 -0.14 36 -0.15 37 0.14 38 0.66 39 0.14 4 -0.57 40 0.28 41 0.28 5 -0.65 57 0.37 58 0.15 59 0.15 6 -0.57 60 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 78 0.5 8 -0.49 9 0.05 > 12.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 3 5 6 38 anion 5 1 7 18 19 21 rings 5 9 24 26 29 31 rings 6 10 11 12 13 14 15 rings 6 20 22 23 27 28 30 rings 6 26 29 33 34 35 36 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00A7C95900000001 > 104.3543 > 66.126 > 10050765 1 18411417336962699575 11093857 5 17459488790953649643 11135926 11 18338785819034510332 11181472 205 18271812276669891025 11408170 132 18337397024037425141 12522641 33 18410296947878667044 12539765 74 18335425733581622244 13540713 5 17844264938404797544 14068700 686 17908695482394517769 14118638 360 18341606079650735447 15064981 113 16845007889436252301 15064986 266 18411699912089263695 15183329 4 18265335002694498353 15347591 1 18411136952823390055 15439362 3 18408887365286581656 19315958 150 18335703828297783749 20578428 11 18408325480216017896 23559900 14 18272924999716386691 24771293 8 18041840730911588372 335507 130 18264774431899946061 3411729 13 18408601479257171344 4073 2 18187365471640488467 5109719 28 18263092157445228208 5265222 85 17978514466500963744 9831232 110 18129381506258844951 99344 41 18336827593368464492 > 803.32 27.43 5.81 1.64 34.6 0.79 -0.06 -21.6 -6.7 -9.48 -0.96 -2.87 1.53 0.69 > 1724.535 > 449.8 > 2 5 10 $$$$