56696133 -OEChem-03282408183D 64 68 0 0 0 0 0 0 0999 V2000 -5.4264 2.4069 -0.0759 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 4.2927 -1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1938 3.1970 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 0.9625 -0.4761 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4843 0.4311 -0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 -0.7147 0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5397 -0.5491 1.5001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 0.2359 -1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 1.9695 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 -0.5004 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 1.2734 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 0.4655 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8328 0.1073 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 1.1929 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 0.6277 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -1.1562 1.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7878 1.1189 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 -1.2293 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6983 2.4239 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -2.4612 2.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 1.3267 0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 3.1008 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -3.6385 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 2.5514 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1305 0.7937 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 -1.5546 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5181 -0.5431 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -3.9152 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 -4.8074 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 -3.2790 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 4.7839 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 -5.0634 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 -3.5350 -2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4073 4.1127 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 -4.4272 -1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 0.9515 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 -0.4701 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 2.5236 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 2.6992 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 -0.9421 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 -1.3137 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 0.6371 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 2.0428 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -2.0429 -0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 2.8131 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -2.6978 2.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4708 -2.3525 2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 0.9111 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 -3.4534 0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 -4.5392 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8738 1.5815 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8647 -2.5953 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5634 -0.7962 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 -5.3075 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 -2.5901 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 5.7411 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0572 4.9895 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 4.1205 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6012 -5.7577 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 -3.0412 -3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4022 4.5509 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3642 3.5928 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 4.9171 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -4.6268 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 22 1 0 0 0 0 2 31 1 0 0 0 0 3 24 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 21 2 0 0 0 0 16 20 1 0 0 0 0 17 25 2 0 0 0 0 18 26 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 33 2 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 35 2 0 0 0 0 32 59 1 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 56696133 > 1 > 6 107 79 42 128 71 90 110 58 76 47 89 73 38 113 132 54 133 108 15 65 131 35 95 64 41 81 122 123 74 50 100 21 129 125 55 46 130 105 75 91 99 25 57 101 59 67 70 43 78 52 7 92 22 124 87 60 111 61 114 96 30 18 13 68 118 48 97 121 127 23 10 45 63 12 94 20 109 88 72 69 102 2 106 4 120 36 17 24 116 112 49 80 66 16 29 26 115 1 119 9 98 19 34 93 62 56 40 85 33 39 53 32 31 103 84 117 3 83 28 8 82 5 14 77 104 86 37 51 126 44 11 27 > 45 1 -0.19 10 0.37 11 0.37 12 0.41 13 0.1 15 0.31 16 0.48 17 0.19 18 -0.15 19 -0.15 2 -0.36 20 0.14 21 -0.15 22 0.08 23 0.14 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 0.28 35 -0.15 4 -0.84 44 0.15 45 0.15 48 0.15 5 -0.84 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.62 60 0.15 64 0.15 7 -0.62 8 0.37 9 0.37 > 8.2 > 10 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 16 cation 6 13 17 18 25 26 27 rings 6 14 15 19 21 22 24 rings 6 28 29 30 32 33 35 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 15 16 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03611D4500000006 > 148.5209 > 50.93 > 10010297 198 18342455976327258359 10050765 1 18340488842935762137 10169797 241 18187379713678988443 10554248 39 18340474583923785149 10721379 63 18200886088749389814 11093857 5 17531828930053500299 11135926 11 18340190981888099693 11181472 205 18410855435772699965 11421498 54 18131070441596091569 11488393 25 18410866442776951762 11513181 2 18271243923901000831 12160290 23 17253677969580790538 12522641 68 17905337573599038068 12539765 74 18269002040749563972 12977781 61 18042990803205752427 13540713 5 17103113055678554812 13692114 37 17908133631335434914 14790565 3 18047472515462912601 15183329 4 11311515601483566057 15297060 5 18127974315630987376 15664445 248 18335708212852270644 15927050 60 18271243944974644455 15968369 26 18187936117674481927 16989378 47 17986960647809177423 16990366 60 18117837694518184715 1813 80 17981887436955830154 19311894 1 16904952519631058911 19315958 150 18408326601946319859 19319366 153 18272083958788129321 20028762 73 18337952397710207604 20578428 11 18342464742065053719 21049683 271 18268716009471610110 21716022 299 17845664650928745458 2260408 40 17986939778637101482 23559900 14 18268426829133334831 239999 70 18408602543892408011 244849 19 18042992959300213059 249999 5 18341894086576279966 255183 451 18198345048489558263 3411729 13 18412543223773578855 4017518 198 18269564995936267236 4144715 1 18261116228198152049 5080951 261 17542186475726650952 5265222 85 17978800325947933957 6669772 16 18340772636867544526 6700243 42 17051067199961929278 6823239 73 18194395594254231443 > 681.35 14.21 7.56 1.58 32.46 3.4 -0.19 -3.71 1.04 -16.79 -2.38 -1.73 0.73 1.56 > 1488.357 > 371.3 > 2 5 10 $$$$