4982352 -OEChem-04242404443D 38 41 0 0 0 0 0 0 0999 V2000 -3.1408 0.4138 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -4.7759 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0212 -4.2335 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 4.8703 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 5.0620 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 -0.7454 -1.0978 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9225 -0.7438 1.0976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 -0.6691 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3009 0.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -1.1023 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -0.8541 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 1.5005 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 -0.1461 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8245 -2.4400 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 2.4962 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 -1.9008 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 2.7314 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 -0.2319 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 -0.2308 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7472 -3.4900 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 -3.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 3.7385 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 3.9406 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 -0.4060 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -0.4048 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -0.4922 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 -2.6799 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 2.3978 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 -1.6845 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 2.8850 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -0.1667 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 -0.1646 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7234 -0.4701 -2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 -0.4680 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -4.7721 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -5.0782 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 5.6412 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 2 36 1 0 0 0 0 3 22 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 38 1 0 0 0 0 5 24 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 28 1 0 0 0 0 16 23 2 0 0 0 0 16 29 1 0 0 0 0 17 22 1 0 0 0 0 17 30 1 0 0 0 0 18 24 1 0 0 0 0 18 31 1 0 0 0 0 19 25 1 0 0 0 0 19 32 1 0 0 0 0 20 26 2 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 25 27 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 35 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 4982352 > 0.6 > 1 > 37 1 -0.16 10 0.03 12 0.08 13 0.08 14 0.03 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 0.09 24 0.54 25 -0.15 26 -0.15 27 0.13 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 38 0.45 4 -0.53 5 -0.57 6 -0.52 7 -0.52 8 0.91 9 -0.06 > 2 > 12 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 6 1 9 10 11 12 13 rings 6 10 12 15 17 21 22 rings 6 11 13 16 18 23 24 rings 6 14 19 20 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 28 > 004C065000000001 > 91.7394 > 61.039 > 10050765 1 17618224353487094851 10319926 262 18269534085051629930 10411042 1 18266459999804276771 1100329 8 18410014373126415481 11049842 53 17832170241890294718 11056379 131 18411146809836209414 11578080 2 17317856368904951293 11582403 64 16693518233110112514 12107183 9 17758107108831726594 12173636 292 18122059806372632076 12236239 1 17676209039731666986 12553582 1 18337105786684271019 12788726 201 18261969525965909686 13140716 1 18339082704754493713 138480 1 16104730615355722117 13911987 19 18118110386819063757 13955234 65 16970276137598149217 14508225 48 18268981154581533591 14790565 3 17762622785252686824 14844126 61 18335417950230086858 15042514 8 18410298012381631899 15927050 60 17981323387854635303 16087824 20 18410293576635028301 17980427 26 17259891928032847253 19591789 44 17979645528767929403 20101258 96 18337684129594122888 20600515 1 18200891633404579633 20775438 99 17190615455033222847 20905425 154 18124323954069990044 21033650 10 18118148943009180014 21133410 127 16744823490832797084 21133410 221 17483627401259752624 21133410 32 15577826493416890746 21796203 349 17685253776742723763 23366157 5 17613719640697024143 23557571 272 18201164261012274972 23559900 14 18051405468429263067 255183 451 17910683385895065447 283562 15 18197774410998435377 3091708 16 9275430055897497363 335352 9 18338516447877110927 350125 39 17329716414197445249 4409770 3 18334849477381128741 469060 322 18195266442013124865 484989 97 18262227937696007767 5265222 85 18122921828469915870 6673363 416 18122642797799387748 6700243 42 17842034145401958932 7364860 26 17547013386973640015 77188 2 18122625217452817173 7808743 9 18265616477397499816 81228 2 18343588451575303307 9981440 41 17976261231603478881 > 509.58 8.35 6.55 0.89 14.61 3.97 0 -5.42 0 -9.36 0 1 -0.13 0 > 1151.771 > 265.7 > 2 5 10 $$$$