69381018 -OEChem-03282413353D 20 20 0 0 0 0 0 0 0999 V2000 1.8843 -0.6203 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 0.1438 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 0.1453 1.2566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 2.2084 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 -2.0962 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 -1.6201 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1964 -0.0925 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -1.0505 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 1.2645 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -0.6514 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 1.6636 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 0.7055 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 -2.1077 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7283 2.7174 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5146 1.0291 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -1.3313 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 -2.6042 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -0.0397 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 -0.0380 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 3.0908 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 2 18 1 0 0 0 0 3 19 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 69381018 > 0.4 > 1 2 > 20 1 1.38 10 0.1 11 -0.15 12 -0.15 13 0.15 14 0.15 15 0.15 16 0.4 17 0.4 18 0.5 19 0.5 2 -0.77 20 0.45 3 -0.77 4 -0.53 5 -0.7 6 -0.9 7 -0.14 8 -0.15 9 0.08 > 1 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor 4 1 2 3 5 anion 6 7 8 9 10 11 12 rings > 12 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0422AB9A00000001 > -0.3644 > 40.636 > 10857977 72 18340757204432540041 11206711 2 18407759248701841613 12423570 1 11599465549917891655 12524768 44 18128254489095378783 12716758 59 18193552264297412897 12932764 1 17918273142820160655 14128692 85 18339934808537537629 161256 15 18267306610967324773 16945 1 18410575102127856165 20645477 70 18121773105038387727 20871998 184 18201716215474963167 20871998 22 18412830217656553803 21040471 1 18050286968566162785 23552423 10 18115593638471562626 23559900 14 17910952440775804478 241688 4 18265896856444848104 2748010 2 18340484452613710647 369184 2 18058720304365847115 5084963 1 18047194042457202376 528862 383 17975124654286313177 > 222.35 4.16 2.02 0.79 0.01 0.22 0 -1.47 0 -0.27 0 0.53 0.05 0 > 449.045 > 130.3 > 2 5 10 $$$$