49795586 -OEChem-05112402493D 55 58 0 0 0 0 0 0 0999 V2000 -1.3166 1.5196 1.7825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8854 2.1336 1.5997 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 2.2104 -0.5417 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5233 4.2165 -0.4789 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3384 -3.5789 0.0873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -1.7065 -0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 -3.9110 -0.0284 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 -4.2483 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 -1.8890 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -2.9692 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 -0.5641 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 -0.5218 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4956 -3.0253 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2109 -1.8834 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 -0.8297 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 0.6959 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 -3.2486 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 1.6844 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 0.1546 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.7909 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2299 0.8907 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 1.1777 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6738 0.2324 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 2.8678 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 1.2166 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 2.0738 -1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 3.0625 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 -4.4306 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8359 0.9136 2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9425 2.0212 2.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 2.1768 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4172 4.3490 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 0.4082 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -1.8007 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -3.7906 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 0.0720 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6989 -1.5486 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 0.1336 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4942 -5.0692 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 0.1991 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 3.6395 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6377 2.1600 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 -5.5042 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 -0.0783 2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 0.8050 3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 1.5488 3.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9122 2.1138 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 1.1086 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1181 2.8648 3.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9741 2.2939 -2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1965 3.0387 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1580 1.2819 -1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9039 5.3254 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 3.5929 -1.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8801 4.3498 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 22 1 0 0 0 0 2 30 1 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 8 39 1 0 0 0 0 9 15 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 26 2 0 0 0 0 21 38 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 49795586 > 1 > 1 18 19 13 5 27 22 16 26 7 11 15 20 17 8 12 9 14 24 10 6 28 21 4 25 3 23 2 > 43 1 -0.36 10 0.14 11 -0.03 12 -0.18 13 0.15 14 -0.15 15 0.05 16 0.03 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.57 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.06 5 -0.57 6 0.33 7 -0.57 8 -0.54 9 -0.2 > 8 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 7 10 cation 5 6 7 9 10 17 rings 6 15 19 20 22 23 25 rings 6 16 18 21 24 26 27 rings 6 6 10 11 12 13 14 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7D20200000001 > 135.2419 > 55.942 > 102385 1 18409166571651421263 10670039 82 18193282008397739484 10673678 19 18120939400246309133 10937287 8 18337110055659697567 11059845 2 18120061010919853576 11582403 64 17460867389887913619 12107183 9 18188757346483286802 12788726 201 18044368559519935506 13402501 40 17770222970738854770 1361 2 18263922147021972365 13878862 14 17684910433073448117 13965767 371 17895468125504932708 14468879 13 18115314367029521993 14725015 67 17980744245668617762 14848178 96 18266456512295971084 15198563 99 18266461099848194335 15439362 3 18193555567491325620 15961568 22 17186995939884646264 16067689 391 16842791261088304948 16087824 20 18337393846985426679 18608769 82 18269561709241877858 18681886 176 17479434761147913627 19302320 297 15750086425853223713 19319366 153 17910093734967890215 19427546 62 18047751495448629559 21033648 29 18410571747595686376 21033650 10 18044400416193949910 21049683 118 18044073693367407081 221357 26 17630061570868700974 23559900 14 17912065167289605683 24771293 8 17481140528641588323 283562 15 18263930006300544131 376196 1 17753612339414146117 3886686 26 18048846681865887714 469060 322 18190474946094909979 474 4 17978508629339058975 508706 21 18270112551872506216 5252454 2 18340220613015252144 6034566 193 18335715922213675981 6371009 1 18051119299095431120 6523845 18 17906214756122877742 6677587 24 15944507827300629719 7808743 9 18335142020610250804 9849439 229 18336816503214280156 9981440 41 18340186549281832235 > 614.26 11.62 6.36 1.78 8.25 4.12 -1.24 -13.45 5.25 -8.34 0.76 0.53 -1.85 1.57 > 1351.383 > 332.8 > 2 5 10 $$$$