29921482 -OEChem-04252405193D 37 39 0 0 0 0 0 0 0999 V2000 -4.1516 -2.2175 -0.1572 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8053 2.8007 0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 -2.2932 -1.5771 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2414 -3.2924 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 -1.9965 0.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 1.5603 -0.4496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.4128 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7402 1.6364 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 1.5857 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 0.4046 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -0.7664 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 -0.7397 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 1.6447 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 2.8156 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 2.7890 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 0.4635 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 0.5762 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 0.5191 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -0.3416 0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 -1.3734 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -0.4557 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 -1.3164 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3901 -2.4156 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -0.5355 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -1.7058 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 3.7724 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 3.7153 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9467 0.4942 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 2.4215 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7061 1.2284 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 -0.3069 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4150 -0.4889 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 -2.0218 1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 2.6065 0.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9010 -2.6997 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9415 -3.3268 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1339 -2.0405 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 34 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M CHG 1 3 -1 M END > 29921482 > 0.6 > 1 3 17 9 6 19 4 8 2 10 15 11 13 5 14 12 16 18 7 20 > 32 1 1.46 10 -0.15 11 -0.15 12 -0.01 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.53 20 -0.14 21 -0.15 22 -0.15 23 0.14 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.82 30 0.15 31 0.15 32 0.15 33 0.15 34 0.45 4 -0.82 5 -0.82 6 -0.6 9 0.1 > 3 > 10 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 4 1 3 4 5 anion 6 17 18 19 20 21 22 rings 6 7 8 11 12 13 16 rings 6 7 8 9 10 14 15 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 19 > 01C890CA00000001 > 76.7594 > 50.84 > 10369192 42 17341783954456630760 10595046 47 18335146401809208572 10616163 171 18411139095874693294 10622 236 18335691754559171766 10693767 8 17840005675494000671 11036077 4 18200882777503548393 11545043 162 17917988361092983850 11796584 16 18269275664979016628 12107183 9 18193280689252501040 12236239 1 18114752517072933812 12422481 6 17274834579038639071 12616971 3 17749960964319507988 12760667 363 18412542145905586167 12839892 36 18131070415736642726 13140716 1 18343019990768060249 13167823 11 18335141990307725788 13533116 47 18265334095744190161 13540713 5 18339095885746082437 13911852 28 18050288360874642795 14251751 18 18342734092691952930 14420673 8 18125162641477591790 14866123 147 18411705366307040883 15042514 8 18411703158272195017 15188451 53 16701732878150946663 15196674 1 18409449181010083560 15250474 111 18334289843227434010 15352361 1 18410011069790104138 15537594 2 18260559895949933984 17492 89 18265895933216854723 17857418 61 18409727374331177774 18222031 100 18201431544905265351 19141452 34 18337956671049900692 20281475 54 18335138700315674684 21033648 29 16056887892192688944 21267235 1 18409459088982482401 22950370 63 18408890650303566856 23522609 53 18049197520147748213 23559900 14 18339352076139239985 25147074 1 18265916785463029037 3004659 81 18040149622214692906 314194 84 18266462190195009982 335352 9 18411138039919328821 351380 3 18408605889450411242 44062 13 18409729521593240804 4409770 3 18044649794200452413 46194498 28 16589148414551140934 463206 1 18264209286501409546 465052 167 18340212993580122022 5104073 3 18201721756183391392 5486654 36 18334301976361728825 559249 180 18337106766110315925 76465 3 18411978095875826789 7970288 3 18339636849456077414 88748 71 18262522605836311715 > 448.72 13.57 3.5 0.92 12.38 0.31 0.1 11.09 -0.36 -3.6 -0.25 0.22 0.26 -1.53 > 976.935 > 245 > 2 5 10 $$$$