4205 -OEChem-05062401443D 39 42 0 1 0 0 0 0 0999 V2000 -0.4551 -1.1860 -0.0216 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.3039 -1.0722 -0.0796 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4696 -2.3480 -0.8576 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 0.0547 -0.4904 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5096 0.1385 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -2.4122 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -2.2585 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 1.3970 -0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -1.3489 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 1.6610 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 0.5693 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -0.5127 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 -0.9537 0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 2.4596 -1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 2.9577 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1473 -0.6898 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 3.7401 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6896 3.9903 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6893 -1.6942 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 -2.4920 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 -0.0696 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3948 0.2990 1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 1.0063 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7424 -3.2732 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -2.6263 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 -3.1591 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 -2.1968 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 0.9679 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3694 0.1590 2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 -1.8388 0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1679 -0.0934 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 -0.8370 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 2.2921 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 3.1683 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -0.0467 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6314 4.5388 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1142 4.9847 0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7604 -1.8488 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1783 -3.2986 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 M END > 4205 > 0.6 > 2 3 1 4 > 27 1 -0.84 10 -0.14 11 0.29 12 -0.14 13 0.27 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.16 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.51 5 0.27 6 0.37 7 0.27 8 -0.14 9 0.41 > 1 > 7 1 1 cation 1 2 cation 1 3 acceptor 6 1 2 4 5 6 7 rings 6 3 9 12 16 19 20 rings 6 8 10 14 15 17 18 rings 7 1 4 8 9 10 11 12 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000106D00000002 > 76.3349 > 35.563 > 10382601 240 17899403478904398913 10764073 3 15762776035297120433 10967382 1 18339358685898177434 11578080 2 16662857397881590534 11680986 33 18192996139363925939 12035758 1 18337095766873527913 12054548 360 18411139143134852702 12173636 292 17400641520022837260 12422481 6 18123161732094074832 12553582 1 18410567401130415542 12716301 132 17905018397087555970 12788726 201 18188497843963358370 13140716 1 18196082240447489264 138480 1 14591240683331492469 14022347 108 18334864878680795259 14648413 74 18192713577470287187 14790565 3 17905332075840769588 14817 1 11284341239657511976 15420108 30 17839444924003723336 1601671 61 18267024036605528528 16945 1 18201153359894634723 17357779 13 18268412573820349237 1813 80 18338531767281351555 18785283 64 18120102933547178323 19591789 44 17259910620088954977 20028762 73 15317192969605742022 20510252 161 18123187905334242018 20600515 1 18200609028598333999 20645476 183 17253713776802134966 21029758 27 18409738360641223579 21160774 45 17907584622798727889 21285901 2 18128541457446421047 21330990 113 17692835699953673009 21452121 99 17686321084858116280 21524375 3 17036402433123240857 22149856 69 17840314642999705267 22182313 1 18266716074423383792 22907989 373 18050581650836049036 2334 1 17690830581253966467 23352939 185 18271259282565848528 23366157 5 17972033910084419383 23419403 2 17630298901300989112 23557571 272 18267591217413089886 23559900 14 18268143348307047019 2748010 2 18197189526140351912 3091708 16 9427405647983629210 350125 39 17040647089219613187 352729 6 17618495485115965482 43471831 8 17472981082715777011 4409770 3 18119513350227410198 46194498 28 17617329243325663823 57262259 84 18054804883525278998 6442390 28 17259071692648896873 6786 2 13453411633900406121 7364860 26 18195249051273116033 81228 2 18193570977295939490 90525 40 17038939014869467557 > 396.65 5.13 4.72 1.06 2.51 4.75 -0.06 -5.26 -0.55 -0.7 1.09 -0.27 0.3 1.06 > 869.13 > 208.5 > 2 5 10 $$$$