21091200 -OEChem-03282421143D 32 34 0 0 0 0 0 0 0999 V2000 -0.6025 1.4002 0.0015 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -2.1705 0.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7382 -3.3344 -0.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 2.9514 0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1046 0.6006 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 1.9890 0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1064 -2.2099 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 -1.0449 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 -1.8906 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 0.2518 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -0.5054 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0883 0.5683 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 -1.0836 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 0.1798 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3598 -0.2708 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 1.8466 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 1.0073 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9871 2.0612 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -2.2762 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 1.9300 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 -3.1017 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2887 -2.4443 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -2.6573 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -1.9444 1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0515 -1.0810 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 2.6930 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9318 1.1832 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 3.0558 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8101 -0.1308 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 -3.0055 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 1.1498 0.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4446 2.8784 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 30 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 5 29 1 0 0 0 0 6 20 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 M END > 21091200 > 0.6 > 1 14 13 4 7 12 2 11 16 3 5 9 15 10 8 6 > 28 1 -0.08 10 -0.01 11 -0.14 12 0.05 13 -0.09 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.81 2 -0.65 20 0.69 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.5 31 0.37 32 0.37 4 -0.57 5 -0.49 6 -0.8 7 0.18 8 -0.18 9 0.14 > 3.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 2 3 19 anion 5 1 8 10 13 14 rings 6 11 12 15 16 17 18 rings 6 7 8 9 10 11 12 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0141D38000000001 > 55.2709 > 45.857 > 10062212 137 18335409201824926562 10411042 1 17618785094713976646 10608611 8 18411418427477866560 10616163 171 18410576222966835278 10967382 1 18338516309757174860 1100329 8 18191581952572836986 12107183 9 18191577559073955314 12173636 292 18340200890298536732 12390115 104 18269010815615474120 12403259 415 18058731446213048968 12403260 363 18119800555296901676 12500047 106 18412820283196660208 12553582 1 17979346787664499419 12633257 1 18187915128590929042 13140716 1 18408595964239517104 138480 1 17330273866587439999 14178342 30 18337091450357074690 14790565 3 18262528121144610356 15196674 1 18409729595324875544 15442244 35 18336823105090340162 16752209 62 18200301242657268918 16945 1 18336820880144280486 1741750 31 18342178838750057649 17492 89 18408885157252340546 19591789 44 17689437083684092238 20510252 161 18270686505394814800 21267235 1 18264778825504024090 21501502 16 18408315601358967322 21524375 3 18262520290838591009 22182313 1 18198926776045376295 23227448 37 18411136939484366077 2334 1 18265893738604604422 23402539 116 18342448258259977437 23557571 272 18199761382806337420 23558518 356 18116153453394120714 23559900 14 18272653416476554870 335352 9 18338234848124445334 34934 24 18335979796656324984 350125 39 18338520866543532633 352729 6 18341614759452287523 4214541 1 18410011056952746476 474 4 18125440813555561817 474229 33 18411138018396733385 5104073 3 18334850654439720672 633830 44 17841995490533263901 69090 78 18336542725156119129 7097593 13 17898272936560065010 7364860 26 18268712706330347574 7832392 63 18409727353114622180 9709674 26 18341897363726088798 > 387.87 8.52 3.37 0.66 0.94 0.79 0 -4.91 -0.44 -2.72 0.21 0.07 0.09 -0.47 > 843.282 > 211.9 > 2 5 10 $$$$