53384784 -OEChem-05102411543D 54 58 0 0 0 0 0 0 0999 V2000 7.4317 -0.2897 0.1842 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 -0.2087 0.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 -2.7260 -0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 0.5852 0.8267 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -3.1170 -0.7142 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -3.0740 -0.7249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 -0.2221 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -1.5154 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -1.0839 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 1.9062 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 -1.9695 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 0.1071 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6344 2.9780 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -1.8973 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 0.1876 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -2.3535 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -0.6479 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 -1.9127 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 3.9826 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4928 -1.4770 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 2.9577 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 4.9670 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 4.0255 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 3.9420 -1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 -0.1292 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 -2.4235 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2718 4.9466 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 0.2720 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 -2.0223 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 -0.6745 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0373 0.4931 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4307 -3.6066 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 2.0048 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8159 2.0524 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 0.7959 0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3312 1.1611 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -3.3407 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 2.1986 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 5.7570 -0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 4.8932 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 3.1371 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 4.1139 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8182 3.9277 -2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 0.6308 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2453 -3.4776 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 5.7132 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 1.3197 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 -2.7586 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0459 0.7753 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1127 -0.1454 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 1.4031 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2652 -4.1818 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 -3.0395 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -4.3021 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 18 1 0 0 0 0 3 32 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 12 35 1 0 0 0 0 13 19 1 0 0 0 0 13 21 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 53384784 > 0.8 > 4 2 3 11 10 16 1 14 7 13 18 19 17 5 12 8 15 6 9 > 43 1 -0.19 10 0.51 11 0.35 12 -0.05 13 -0.14 14 0.35 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.14 2 -0.36 20 0.09 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 -0.15 3 -0.36 30 0.19 31 0.28 32 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 11 14 rings 6 13 19 21 22 24 27 rings 6 20 25 26 28 29 30 rings 6 4 7 8 9 11 12 rings 6 7 8 15 16 17 18 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032E965000000004 > 144.686 > 52.09 > 10670039 82 18267042595918643030 10675989 125 17615686238130302095 10940486 97 18201154481298376471 11045515 52 18407761425960395729 11049842 53 17330265585906740280 11445158 3 18195807599181082815 11488393 25 17758414241468284027 12156800 1 16590518302929070892 12160290 23 17832460533827967936 12166972 35 18041283261499609702 12522641 126 17832704952212347639 12788726 201 18043527218465525299 13540713 5 17914063247081141883 13560911 43 18334293159458794376 14394314 77 18410864290924547780 15439362 3 18049439541929053885 15927050 60 17407398504295957126 15961568 22 18412833486543274510 16087824 20 18194403295790131569 17899979 19 18336553819220701244 17980427 23 17703522017126303345 19611394 137 18118133699701398170 20771845 171 17541092504612065791 21049683 271 18264775543768760188 21641784 216 18264225637805337684 21792964 463 17532111431284223244 23366157 5 18046904055150957203 23559900 14 18270109249659873451 23576562 1 18336253640309562367 24771750 20 18120385512525728269 25019877 29 16988569056093978542 283562 15 18264491680579275682 3380486 145 18265631913156456289 350125 39 18342175549406463242 376196 1 16599850665657579232 4017518 198 17547290468632479844 4280585 95 18409161121653180113 4409770 3 18119239563642891229 469060 322 18339375084236359936 6608658 132 18190203272845394916 9962374 69 18197777903229392387 9981440 41 17400074171764325336 > 624.59 12.27 6.68 1.13 9.16 9.23 0.02 -12.57 0.22 -2.37 -1.45 -0.31 1.32 0.8 > 1389.281 > 337.6 > 2 5 10 $$$$