2317686 -OEChem-05042416273D 68 72 0 0 0 0 0 0 0999 V2000 3.9587 1.5047 -1.5459 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -6.0497 -0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8448 -3.3240 0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3045 1.5692 -0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9628 1.5316 1.0331 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7865 -1.4931 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8436 -1.9610 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.2790 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 -1.1816 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5015 0.3135 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8987 -1.1299 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -4.1450 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -4.0666 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 -5.3073 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 -5.2319 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6456 -1.6338 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 -1.4844 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8586 -0.8002 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -0.6378 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4052 -0.4359 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -0.3945 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1427 0.7698 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5544 0.3542 -1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 0.3954 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 0.7764 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5115 1.0881 -0.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3023 2.8874 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -1.1135 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3610 0.3192 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 3.9247 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 3.0201 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 2.8350 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4695 4.2820 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 3.9541 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 5.3727 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3131 5.2131 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 0.8107 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 0.7600 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 0.7931 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 0.8800 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4149 -4.5354 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -3.5626 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -3.4305 2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -4.4461 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -4.9568 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 -5.9872 -1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 -5.8571 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -4.8956 0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 -2.6979 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -2.5488 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9548 -0.7515 -2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 -0.6817 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 0.6459 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0329 0.7016 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2881 0.4493 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0942 1.9310 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6472 2.9333 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3074 3.1408 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2843 -0.0253 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6339 0.9431 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8290 -0.5588 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8819 4.9241 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 3.7301 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5218 3.9309 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 4.4140 -2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 3.8406 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 6.3580 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 6.0730 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 25 2 0 0 0 0 5 32 1 0 0 0 0 6 28 3 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 17 19 2 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 2 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 26 29 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 M END > 2317686 > 1 > 1 2 4 3 > 44 1 -0.08 10 0.14 11 -0.14 12 0.37 13 0.37 14 0.28 15 0.28 16 -0.18 17 -0.15 18 0.03 19 0.11 2 -0.56 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.33 26 0.37 27 0.37 28 0.49 3 -0.84 31 0.04 32 0.23 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.84 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.56 65 0.15 66 0.15 67 0.15 68 0.15 7 0.1 8 0.14 9 -0.14 > 8.6 > 10 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 1 6 acceptor 5 1 5 25 31 32 rings 5 7 8 9 10 11 rings 6 18 20 21 22 23 24 rings 6 2 3 12 13 14 15 rings 6 31 32 33 34 35 36 rings > 36 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 00235D7600000001 > 133.2535 > 50.821 > 102385 1 18050565442147158882 10673678 19 18411984689283732761 10937287 8 18339642364224934863 10985338 15 17763506010769677919 11059845 2 18051947493871907032 11456790 92 18188205408298284104 12925494 130 18266176330167635616 13835254 42 17688876757977801010 13878862 14 18335967753241707397 13944108 23 18119253869820751996 14068700 686 18337398240335699659 14790565 3 18410856607290813223 15439362 3 18340203107082579056 15484559 13 18342183237103024718 15979999 66 17909557159634070422 16988056 13 18194965128064950092 19319366 153 18343860022494527335 19427546 62 18410292549098952199 21033648 29 18263076768292115192 21716022 299 14691183318443382998 22122407 14 18339371781807961993 22311459 1 18339078186026989323 23559900 14 18270120253476829322 27425 322 18342459283240924023 2838139 119 18412259515804277453 3178227 256 18334295332158390386 376196 1 18334858346204284667 44062 13 9436644861836008192 44317340 157 18271810180814734845 4625314 4 18409728457580639415 5109719 28 18410866460293839769 5219985 13 18339361997650421549 550186 72 17113536472162020080 6057620 51 18197482117568851583 6371009 1 18342175548826663128 6371380 46 18410857659837284562 9849439 229 18265892643425191977 9961470 85 18269829994786083872 > 718.92 16.67 8.61 1.22 29.14 3.69 -0.06 -17.47 -0.42 -7.69 -0.02 -0.21 -0.24 0.46 > 1548.063 > 398.6 > 2 5 10 $$$$