60193800 -OEChem-05052416573D 80 85 0 1 0 0 0 0 0999 V2000 -4.9213 1.1299 1.5978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -0.6152 -0.9485 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -3.0585 -1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7085 -4.0877 -0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9301 -2.4649 -0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 6.2948 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5755 -0.2551 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -2.2218 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 3.2933 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 -0.0714 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 -0.7660 0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 1.4215 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -0.6525 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0897 -0.3491 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5801 1.9382 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 1.1890 0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9094 -2.0896 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -1.8072 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 2.5262 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 3.6804 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5298 -1.0554 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 1.4637 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2751 -2.5346 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -2.7160 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 2.6695 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -2.8249 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6422 4.1967 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 4.9580 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 -3.2049 0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8296 -3.1486 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9792 -1.5059 0.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1715 -3.9970 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 3.9406 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 5.0680 -0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3674 -3.4078 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 -3.3389 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0546 -1.3394 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2462 -3.6683 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 7.4109 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -0.5398 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2582 -1.8479 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -0.0321 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -0.6016 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 -0.0612 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 0.2689 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 1.4773 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 -2.7932 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -2.3856 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 -1.8857 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 -2.4776 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 0.8766 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5026 2.5175 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -2.7296 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 1.8075 -0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -3.0842 1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 4.9120 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5682 3.6576 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 4.7174 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 5.8008 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -2.6414 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 -4.1920 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -4.1371 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 -2.5517 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -0.6437 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4700 -1.5099 1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 -4.2257 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -4.8994 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 4.0384 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 1.3059 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7163 -4.0199 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9051 -2.4537 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9038 -2.4015 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 -3.9151 -2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -1.1989 -1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6576 -0.4525 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9896 -4.4727 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 -3.5892 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 8.3038 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 7.5502 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 7.3444 -1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 69 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 34 1 0 0 0 0 6 39 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 25 33 2 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 34 2 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 36 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 37 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 38 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 M END > 60193800 > 1.2 > 1 31 14 38 25 28 2 26 8 9 18 22 13 30 3 7 37 5 34 23 29 19 20 33 10 16 21 24 32 4 17 27 6 11 36 35 15 12 > 36 1 -0.68 10 0.18 11 0.3 12 -0.18 15 -0.33 16 0.48 17 0.3 18 0.3 2 -0.57 20 -0.15 21 0.57 22 0.28 23 0.06 24 0.57 25 -0.15 26 0.06 27 0.26 28 -0.15 3 -0.57 33 -0.15 34 0.08 35 0.28 36 0.28 37 0.28 38 0.28 39 0.28 4 -0.56 5 -0.56 54 0.15 59 0.15 6 -0.36 68 0.15 69 0.4 7 -0.66 8 -0.66 9 0.05 > 10 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 cation 5 9 12 15 19 20 rings 6 19 20 25 28 33 34 rings 6 4 23 29 30 35 36 rings 6 5 26 31 32 37 38 rings 6 7 10 11 12 15 16 rings 6 8 10 13 14 17 18 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C0800000001 > 111.8781 > 71.228 > 10290309 65 17115229161960293664 10319688 45 18266736870691545114 10411042 1 18410855477519898099 10675989 125 17906171012092224276 10940486 97 18271807887164918807 11062273 19 18267297810853518933 11135609 187 17617658100407962689 11135926 11 17905885134963815703 11488393 25 18192433202110699443 11763715 3 18336562521014249990 12660671 118 18056773236977657223 12788726 201 17901693482905615310 13540713 5 18128547136184061147 1361 2 18194679509167342368 13757389 114 18051416171355415244 13911987 19 17468461634854861565 14068700 675 18059281141718429911 14394314 77 18194124015208568739 14790565 3 17040916465596075040 14856354 85 18339645516858258702 15198563 99 18339359652609230886 15200665 1 17832988247980593074 15400415 2 17112971865501690164 15684970 41 18193302782332358083 15876981 60 18262244305136053446 15927050 60 17475517656421124670 17686467 74 18341886391076768922 18393751 57 17548143225076116257 19311894 1 18265330603857222563 20101258 96 18409737231059745363 21133410 127 15592746316866553476 21133410 32 16082520901266463914 21796203 349 17903960766065815297 21927370 108 18409459067550721482 23559900 14 18340471357839018067 255183 313 17839473193757969449 255183 451 18341608278321056935 3178227 256 17399242336105589065 3418910 222 18409451384950629786 3504750 166 17684634447576988514 4280585 95 18338505353100761794 45266715 3 17834967742942269852 5265222 85 17042614111148532118 550186 72 18410573947346195196 563151 97 17906746052732310401 57527452 28 15983947421210441775 6058803 2 18200043979223388025 6669772 16 17690001562635451628 6673363 416 18338250297871097110 6700243 42 17842868580201828142 70251023 43 18337106886248152843 9896288 288 17614853906968467058 9981440 41 17039512388745647984 > 752.44 12.35 10.09 1.28 5.96 18.07 0.05 -22.02 -0.48 4.84 -2.87 -0.92 -0.73 -2.31 > 1624.001 > 407.5 > 2 5 10 $$$$