9583784 -OEChem-05062400453D 55 60 0 0 0 0 0 0 0999 V2000 0.0346 1.8290 0.0385 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6701 -1.8770 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2155 -0.0284 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -1.5929 0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 2.5240 0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 2.7371 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0272 -1.8976 0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5667 0.0594 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 0.1431 0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 0.3405 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4579 0.1229 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 -0.5434 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 1.2589 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 1.6632 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9942 -1.2186 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 0.1468 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6948 1.1918 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 -1.8700 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 -1.8664 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -0.3838 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4013 1.1577 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3806 1.1616 -1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -3.1651 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7618 -3.1615 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0314 -3.8108 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 -0.6729 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9182 0.3826 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7947 1.0933 1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7740 1.0972 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2036 0.8394 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6700 -0.4774 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4809 1.0630 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 1.6921 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1052 1.9178 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0508 -1.4610 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 1.0980 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0764 -1.3816 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0386 -1.3752 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 -2.4260 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 -2.4831 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 1.1812 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8445 1.1879 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9928 -3.6707 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -3.6645 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 -4.8192 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3452 1.0666 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3085 1.0734 -2.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 -1.3311 0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 1.5661 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5658 1.0127 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1823 2.5208 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 2.9421 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5537 -1.8596 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5277 -1.8816 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 2.1589 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 26 1 0 0 0 0 2 35 1 0 0 0 0 3 27 1 0 0 0 0 3 35 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 12 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 49 1 0 0 0 0 9 36 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 21 28 1 0 0 0 0 21 41 1 0 0 0 0 22 29 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 33 1 0 0 0 0 28 32 2 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 30 36 1 0 0 0 0 31 48 1 0 0 0 0 32 50 1 0 0 0 0 33 34 2 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 M END > 9583784 > 1 > 1 4 6 7 2 3 5 > 49 1 -0.08 12 0.08 13 0.31 14 0.3 16 -0.05 18 -0.15 19 -0.15 2 -0.36 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.56 36 0.3 37 0.15 38 0.15 39 0.4 4 -0.57 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.31 50 0.15 51 0.15 52 0.15 55 0.06 6 -0.26 7 -0.88 8 -0.37 9 -0.51 > 6.6 > 15 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 1 10 12 14 16 rings 5 2 3 26 27 35 rings 6 15 18 19 23 24 25 rings 6 17 21 22 28 29 32 rings 6 26 27 30 31 33 34 rings 6 5 6 10 11 13 14 rings > 36 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 00923CA800000001 > 109.6751 > 78.166 > 10 15 17967250884401187345 100830 39 18410573955773099392 10411042 1 18122626317645388059 10580692 12 18411419471877424138 10677351 14 17845935255617815564 11135926 11 18259978271510871231 11315181 36 18060138756619124225 12082328 90 18411697720832951630 12104220 1 18060424599857514113 12539745 222 18059303183981203979 12643181 29 18412545418622809591 13782708 43 18130506431360500370 13811026 1 18343304777259079582 15064986 266 18262525909373128554 15131766 46 15360549732966631847 15347591 1 18191028017808536733 15461852 350 17489302023244570375 15510794 2 17989492914047045550 1577012 14 18040425603949305578 16989713 51 17559950102989008135 18608769 82 18412545427207521536 19315958 150 18270688558916767623 21792961 116 18060139813027955520 232437 2 18411982451062484989 23559900 14 18341604980049839777 249057 3 18333733528423381157 335352 9 18411693297575779965 395649 100 18410008862256139447 4017518 198 17775001285307473607 4073 2 18334017211408979474 44280117 145 18129378378947282903 44389302 135 18339071598845565554 44802255 64 17531514409819491951 4625314 4 18409166628039065588 58083652 198 16056595499820400482 59521270 166 18188769445258713453 6691757 9 18060707195904759803 9663363 56 10231752293954349741 9831232 110 18343029861879332126 99344 41 18411981352342375590 > 702.2 33.03 3.2 0.94 78.96 2.45 0.02 -1.16 0.59 -5.24 0.01 -1.98 0.22 0.01 > 1579.701 > 372.5 > 2 5 10 $$$$