58264600 -OEChem-04192421063D 42 43 0 0 0 0 0 0 0999 V2000 5.0739 1.0405 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 -1.4799 0.6957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0177 -3.1813 -0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 1.9146 0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -0.7000 1.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 -2.2527 -0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 0.4620 -1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 0.6075 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2165 0.4741 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.5084 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 -0.3787 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -0.7269 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -0.8543 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 1.5475 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7802 1.8532 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.2191 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 0.8671 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 1.4199 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 1.9830 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2569 -1.5624 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 0.1175 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8449 -2.1213 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 1.0354 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7167 -2.9382 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5046 1.0402 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 2.1224 -1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6214 -1.4740 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2646 -1.5538 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5344 2.4906 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 2.7435 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 2.2616 1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5861 2.9582 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -3.3813 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0276 -2.8725 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 -3.5770 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8329 1.2332 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8793 0.0630 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1233 2.1503 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6473 3.1030 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6934 1.9519 -2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -4.0299 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9016 2.0221 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 22 1 0 0 0 0 3 41 1 0 0 0 0 4 23 1 0 0 0 0 4 42 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 24 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 58264600 > 0.8 > 1 11 24 8 21 22 10 15 12 6 4 29 28 23 18 13 26 20 17 3 16 14 25 27 9 2 7 5 19 > 31 1 -0.43 10 -0.15 11 0.09 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.09 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 0.63 22 0.63 23 0.63 24 0.06 25 0.28 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 4 -0.65 41 0.5 42 0.5 5 -0.57 6 -0.57 7 -0.57 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 3 6 22 anion 3 4 7 23 anion 6 8 10 11 15 17 19 rings 6 9 12 13 14 16 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03790C1800000001 > 93.7522 > 50.872 > 10366900 7 18060128843375682425 10595046 47 18186237338403665256 10835480 77 18409162186805576301 10906281 52 18261969495737550104 11315181 36 18334013926175540745 11488393 25 17273717372599537742 11719270 70 18342168943873830122 11963148 33 18338509854702060122 12107183 9 17337035893384287961 12166972 35 10447921793500134578 12236239 1 17530678809907650472 12403259 415 18130220575100520864 12788726 201 17131275640920086553 13402501 40 18411982447042058155 13533116 47 17988357053783794091 13583140 156 18059569226569888549 13631057 29 18270399524492005179 14251764 18 17989486300071748345 14341114 176 18341337695359614561 14617045 38 18341897398338761623 14790565 3 18123753316673260556 15196674 1 18411700967480158419 15537594 2 17775280569327960692 15788980 27 16370723699521798323 15927050 60 17549822635189028852 15961568 22 18040157318881003972 17980427 23 17676775369834913518 1813 80 17313109631310692695 18681886 176 18337952424034230800 19141452 34 18411136918716248553 200 152 17632568336978475761 20645477 70 17987795194441083238 21267235 1 18264210374013650619 21421861 104 17970056751949326394 23402539 116 17894624872663106553 23559900 14 18339634633500391913 23569943 247 15050633517065655100 239999 70 18271528585769227462 3004659 81 18335421210738024370 335352 9 18409442618970027157 350125 39 18410292553399252744 3545911 37 18412542107023981625 4073 2 18261116274598455531 4214541 1 18411134736683094729 4325135 7 18186521038025508404 4340502 62 16588020226302481112 5104073 3 18270678662647421803 59755656 215 18342457041140913436 67856867 119 18041565865683908860 9709674 26 18410012156659676667 > 493.98 16.09 2.81 0.87 5.83 1.69 0.01 -4.87 2.16 -0.28 0.39 0.42 -0.09 0.02 > 1071.906 > 270.7 > 2 5 10 $$$$