68281270 -OEChem-04262404523D 61 63 0 1 0 0 0 0 0999 V2000 -0.5566 -0.0769 -0.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -2.1739 -1.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 1.8467 -1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6715 4.3572 -1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 4.0367 1.1074 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6398 -2.4416 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 -0.7424 0.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 2.6881 -0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -1.1708 -0.2658 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 1.5755 -0.4242 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 0.9223 1.4826 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3547 0.5957 0.8440 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5962 -0.3451 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 1.8505 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5994 -0.1033 0.2126 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5622 1.6158 2.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -1.7246 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 -1.4302 -0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -2.2675 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6044 0.6316 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 -1.1425 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 -1.9743 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3444 -3.6543 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 2.4571 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0552 -3.3574 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 -4.1951 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 3.7124 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3003 -1.4391 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 -0.3937 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 -0.2354 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 0.4315 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3173 0.7549 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2185 1.3919 -1.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2918 1.5907 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 -0.0107 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9814 -1.1787 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 -0.1895 2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 1.6105 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 2.4237 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 0.6297 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 0.9215 3.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 1.9373 3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 2.4934 2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1816 0.0640 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6299 0.9072 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6256 -1.7601 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6868 -0.6435 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -1.8099 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 -4.3209 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 3.4046 -2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9169 2.0511 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 1.7579 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 -3.8324 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -5.2727 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -0.2301 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9137 2.2953 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2947 5.0652 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -0.8542 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 0.3405 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1602 0.9200 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 2.0566 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 56 1 0 0 0 0 4 27 1 0 0 0 0 4 57 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 24 1 0 0 0 0 8 27 1 0 0 0 0 9 22 1 0 0 0 0 9 28 1 0 0 0 0 9 55 1 0 0 0 0 10 32 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 68281270 > 1 > 1 15 12 9 22 21 24 23 2 19 8 16 13 14 7 20 11 4 3 10 6 17 5 18 > 40 1 -0.36 10 -0.62 12 0.28 13 0.3 14 0.3 15 0.3 17 0.54 18 0.08 19 0.09 2 -0.57 20 0.28 22 0.12 23 -0.15 24 0.3 25 -0.15 26 -0.15 27 0.78 28 0.54 29 0.09 3 -0.68 30 -0.15 31 -0.15 32 0.16 33 0.16 4 -0.65 49 0.15 5 -0.57 53 0.15 54 0.15 55 0.37 56 0.4 57 0.5 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.66 8 -0.66 9 -0.55 > 9 > 11 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 9 donor 3 4 5 27 anion 6 10 29 30 31 32 33 rings 6 18 19 22 23 25 26 rings > 33 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0411E3B600000001 > 118.3612 > 55.825 > 10670039 82 18339942437180086476 10871710 139 18340496602970494450 10930396 42 18123440986815163160 1100329 8 18195815291039766778 11582403 64 16232797443588015901 12788726 201 18342737386420094472 13140716 1 18193838378408541466 13911987 19 18409167722944158927 14068700 675 17986949846525349527 14117953 113 18409166572172414078 14394314 77 18339929315301246577 14790565 3 18411422795322560452 14840074 17 18337971046299834664 15219462 58 16880493470820959475 15439362 3 17977660137355219725 15575132 122 18334583429964121916 18336668 15 18261954171198993813 20642791 178 18191036779567564239 20715895 44 18044926875134715421 21304303 64 18409735024390728937 23558518 356 17903361398963572531 23559900 14 17773310347707773760 3027735 51 18341329968592285569 3178227 256 18265630938816233995 350125 39 18265899245233382007 463206 1 18120381114136312172 469060 322 18337404780716147953 550186 7 14907352836555575273 6036956 94 18261966248711405660 > 623.98 11.18 5.01 1.52 13.21 0.91 0.55 1.25 -0.69 -2.22 -0.81 -0.6 1.06 -0.84 > 1326.35 > 341.8 > 2 5 10 $$$$