3501 -OEChem-09272320583D 47 52 0 0 0 0 0 0 0999 V2000 -3.0082 3.3400 -0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -1.2568 0.6065 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -1.7532 0.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 4.1900 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -1.4904 -3.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -0.2537 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 1.1075 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -0.5013 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 0.6369 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 2.2181 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 1.9516 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 0.8372 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 -0.5580 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -0.1264 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 3.6736 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -1.5218 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 3.2078 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 -2.6393 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 1.6981 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7311 -2.8424 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -1.0608 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 0.2670 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5892 -2.4597 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -2.8798 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 1.1859 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -0.1719 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1811 -0.6764 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 -2.0184 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 -2.1033 -2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 4.1421 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 3.8747 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -3.2900 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -2.9216 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 5.1709 -0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 2.7635 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 -3.0264 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 -3.7893 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 -2.5719 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2344 -2.1109 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4087 1.3061 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -3.5152 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -3.9459 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -2.7005 -1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 1.8589 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1378 -0.5481 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2112 -0.3528 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7179 -2.7362 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 4 34 1 0 0 0 0 5 29 3 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 21 2 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 23 2 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 25 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 27 1 0 0 0 0 22 40 1 0 0 0 0 23 28 1 0 0 0 0 23 41 1 0 0 0 0 24 29 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 3501 > 0.6 > 1 2 > 36 1 -0.57 10 -0.14 11 0.09 13 -0.15 15 0.44 16 -0.15 17 0.54 18 0.26 19 -0.15 2 -0.04 20 0.26 21 -0.15 22 -0.15 23 -0.15 24 0.2 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.36 3 -0.04 34 0.37 35 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.56 6 -0.05 7 -0.01 8 -0.05 9 -0.01 > 2.4 > 11 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 1 5 acceptor 5 2 6 7 12 13 rings 5 3 8 9 14 16 rings 5 4 10 11 15 17 rings 6 12 13 19 21 25 26 rings 6 14 16 22 23 27 28 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00000DAD00000001 > 151.7603 > 56.287 > 10169797 241 17178591217104750643 10319926 262 18122314958422909002 10411042 1 18263641925869354243 10616163 171 18410289186265867816 10675989 125 17683782334538461973 108634 29 18266452110191492869 10906281 52 18265070165487454705 10967382 1 18119809367936959521 1100329 8 18046906262252217259 11578080 2 14402699054100509313 12422481 6 18060417997743667262 12553582 1 18337094778561167913 12788726 201 18334588935748211256 13140716 1 18048880985347056873 13402501 40 18409164449999776443 13583140 156 15482385344666102139 138480 1 15527415508290290393 140371 6 18337115660871768953 14223421 5 18340486651773927746 14659021 117 15394878216009429526 14790565 3 17109039465289207517 14840074 17 18059008509535231564 15081414 286 18411146844195824289 15196674 1 18336261340030791707 15664445 248 18268451168017254172 16087824 20 18335698283832907189 19591789 44 18408599292354342520 20600515 1 17968101970509240311 20642791 13 18412260610677962049 20691752 17 18265075568577736939 20775438 99 17838032833335653157 20905425 154 18340486660485389482 21267235 1 18335707181896738722 21285901 2 18343589512268812271 21421861 104 18043526123085653067 22113638 7 18123465244067542598 22182313 1 17987799584409388606 2260408 40 17700447855413786403 23402539 116 18339070583745016963 23557571 272 18340210678655572182 23558518 356 18117282458224597888 23559900 14 18194109953506610723 23566358 2 18268144267013102653 3178227 256 18188218706076338235 335352 9 18335698390910787573 34934 24 18120929775208150792 350125 39 18410289242496445600 484985 159 15512441478648353226 59755656 215 18337668620430248124 6004065 56 18124581231796553423 9709674 26 18197211447621450862 > 571.01 8.58 4.49 1.29 1.22 3.41 1.2 -2.35 -1.72 1.26 0.84 -0.91 -1.14 1.24 > 1318.181 > 293 > 2 5 10 $$$$