53986282 -OEChem-04242420223D 55 57 0 1 0 0 0 0 0999 V2000 -4.4661 1.1286 1.3356 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0485 2.5977 -0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4826 1.6028 -2.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 -3.9578 1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8641 -3.4680 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2626 0.4927 -0.0086 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.6029 -0.4512 -0.6075 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1149 1.6537 0.1549 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8690 -0.7961 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 0.6168 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9154 -0.1732 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 -1.7755 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7141 0.1500 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 1.4500 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -1.3390 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 0.7020 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 -0.2371 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 1.5933 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0882 0.8621 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 1.9211 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 -0.1143 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 1.7159 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 0.0322 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 0.9916 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0474 -0.6818 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3029 1.1042 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4089 -2.8008 -1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 -3.1322 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3071 -0.2832 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4314 0.5955 0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 2.5804 0.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5449 -1.1953 -1.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 -0.7128 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4827 -1.9455 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 -1.3728 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 1.1367 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5906 2.3822 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 0.6996 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8438 -1.1076 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 -1.1656 -2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 -0.9957 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 2.2501 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 -0.7837 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 2.4755 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -0.9289 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 1.9574 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9857 -1.3615 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4081 1.7876 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 -3.0565 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 -3.4463 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4414 -3.0342 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2001 -0.6624 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4213 0.8914 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5113 2.7766 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3667 -4.8385 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 20 1 0 0 0 0 2 54 1 0 0 0 0 3 20 2 0 0 0 0 4 28 1 0 0 0 0 4 55 1 0 0 0 0 5 28 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 20 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 25 2 0 0 0 0 12 28 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 23 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 27 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 26 2 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 3 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 29 1 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 M CHG 1 7 1 M END > 53986282 > 1 > 1 37 38 32 39 53 9 30 41 49 34 4 51 47 5 18 52 6 45 24 8 43 13 21 33 16 14 35 46 10 15 3 50 31 36 2 23 25 12 44 26 20 40 22 28 48 19 7 27 17 29 42 11 > 40 1 -0.08 10 0.1 11 0.33 12 0.06 13 0.33 15 0.51 16 0.04 17 -0.15 18 -0.15 19 0.03 2 -0.65 20 0.66 21 -0.15 22 -0.15 23 -0.11 24 -0.18 25 -0.15 26 -0.15 28 0.66 29 -0.15 3 -0.57 30 -0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.5 55 0.5 6 -0.84 7 -0.18 8 0.43 9 0.37 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 2 3 20 anion 3 4 5 28 anion 5 1 7 11 13 16 rings 6 10 17 18 19 21 22 rings 6 11 16 25 26 29 30 rings > 30 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 0337C3EA00000001 > 88.1232 > 50.934 > 10 15 15841257203708099514 10299344 5 18343586248304663533 11315181 36 15841277038811161993 11524674 6 16877944958515200131 11719270 70 17275386482430996983 12236239 1 18343582937127393625 13533116 47 18410011010019050666 1361 4 18409447016157286115 13835254 42 18260547767311554356 14118638 360 18408890611639000256 14251764 18 18202283619842252537 15119646 104 18342737386488886843 15183329 4 17988929976730475889 15276724 80 18408040715253051013 15419008 47 15140951902927935549 1577012 14 18130788962867322405 20157964 124 18113620097331648940 21033648 29 14404901354120442401 21130935 74 18344143687873423923 220451 1 18341895211899760165 23081809 10 18342742892768712401 23516275 137 18199491911958413811 23522609 53 18198932277835666345 23559900 14 17560230449243543353 23569943 247 18117273654185986691 249057 3 17988925622050745841 255183 451 18268156349679363662 3004659 81 17560805458943028449 335352 9 17917711327988462101 34797466 226 17022905661662282068 397830 11 12750654310372912733 4073 2 18268144451575143507 4149490 64 18040155132615582002 4197921 191 18341897385412025681 5085150 59 17060331917097574407 5104073 3 17703504489195983163 513202 73 18115582626707899781 59755656 215 17489597761760548949 70251023 43 18043531617213435386 9962374 69 18336539431354735370 > 587.8 25.52 3.07 1.43 20.47 3.4 -0.2 -0.09 -0.72 -7.17 0.58 -0.93 0.11 -4.45 > 1241.405 > 331.4 > 2 5 10 $$$$