53383624 -OEChem-05092401233D 63 66 0 1 0 0 0 0 0999 V2000 -1.3390 0.3430 -1.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 2.8704 0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 1.1200 -1.7155 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 1.1414 1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 0.0841 2.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -0.1825 0.5122 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0001 1.0994 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -0.1786 0.8708 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4101 1.2227 0.6370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7991 2.0614 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7561 -1.0784 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 -1.4266 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 1.5168 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 0.8671 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 1.6788 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 -1.4217 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -1.8564 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -2.1613 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.7781 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 2.5304 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -0.8237 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9639 -3.0211 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 -3.3258 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 -2.3488 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 1.0530 -2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 2.8053 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 -3.7557 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 2.0666 -1.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 0.0723 -3.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 3.5353 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -1.1529 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3464 -2.6779 -0.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -2.0799 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 0.6455 2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5326 -0.0779 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6182 1.4587 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 2.8784 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 2.5413 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -2.0340 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -0.6789 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -1.3172 2.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -1.8844 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 0.0010 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 3.1131 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 -3.3593 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 -3.9009 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 -2.8351 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 0.4815 -3.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 3.5939 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 -4.6638 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 2.2808 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6846 -0.4083 -3.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 1.0080 -3.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4264 -0.6070 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 4.4687 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 3.7715 2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5030 2.9137 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 -0.7299 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -3.4012 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -2.3368 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2752 1.3540 3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 1.2168 1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1543 -0.1170 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 30 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 21 1 0 0 0 0 5 34 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 16 21 1 0 0 0 0 16 24 2 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 20 44 1 0 0 0 0 21 31 2 0 0 0 0 22 27 2 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 32 1 0 0 0 0 24 47 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 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 M END > 53383624 > 1 > 1 6 12 8 13 10 9 7 11 4 2 5 3 > 47 1 -0.43 11 0.41 12 -0.14 13 -0.14 14 0.66 15 0.66 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.57 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 0.15 5 -0.36 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 7 0.12 8 0.41 9 0.41 > 10 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 7 8 9 10 rings 6 12 17 18 22 23 27 rings 6 13 19 20 25 26 28 rings 6 16 21 24 31 32 33 rings > 34 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032E91C800000001 > 121.2583 > 40.598 > 1100329 8 18264499390166904114 11135609 12 18409162234002666002 11578080 2 17967808370860757741 12422481 6 18194996022672228219 12553582 1 18053104209662597771 12633257 1 18041558044605958424 12788726 201 18265901443960543691 13140716 1 18334014977851535528 13224815 77 18040712627559382666 133893 2 17313385686202225140 13583140 156 17703500082216444624 13692114 37 18341896230898844321 14178342 30 18339631291968116298 144659 39 17561086912481331934 14725015 67 17041766383341115547 14955137 171 18048612416762686832 15219462 58 18058147587562323393 15484559 13 17251421359857564599 15664445 248 17693665118267728125 17980427 23 18261374686233652944 19319366 153 17388553613540731274 20600515 1 18119784955933335946 21033648 29 17910094833910520864 21421861 104 18266190602185548803 22393880 68 18268731526892869948 23559900 14 18341334375682236618 25147074 1 18114180882146903648 2818148 4 18338815492720659578 3380486 145 17243830425941708136 340366 18 18264219006148757780 350125 39 18335147513271840587 460360 51 18334574642191787969 469060 322 17461162329460951357 6287921 2 18342178912176348050 > 665.38 9.1 4.32 2.24 1.68 0.75 0.79 0.11 -1.85 -3.28 0.12 0.64 -0.56 -1.22 > 1453.849 > 359.7 > 2 5 10 $$$$