25361587 -OEChem-04232404283D 54 57 0 1 0 0 0 0 0999 V2000 -4.3069 1.1361 -1.0298 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -2.2999 -1.1741 O 0 5 0 0 0 0 0 0 0 0 0 0 0.2643 -2.0349 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3229 1.5585 0.1367 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.2688 -0.5770 0.8979 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0431 0.7465 1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 1.5066 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 2.4188 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 -0.6572 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 1.8499 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 1.1119 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 1.4041 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7591 1.7987 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 1.0606 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 3.7954 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0969 0.2371 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 1.3501 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2376 -1.6204 0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3271 -0.9961 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 0.1696 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3209 -0.9987 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 0.5201 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5997 -0.3869 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -2.9226 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4790 -2.2983 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5102 -3.2615 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1151 0.8180 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7120 -1.0167 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -1.8678 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1984 0.1809 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0018 -0.7249 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 0.7315 2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0329 1.1763 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0602 1.9966 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 2.5113 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 2.1698 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 0.8302 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1772 2.0716 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 0.7513 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 4.2733 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 3.7415 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 4.4409 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7959 2.2799 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 -1.3708 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0907 -0.2568 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 -0.7441 1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -1.5918 1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6348 -3.6724 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 -2.5623 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 -4.2753 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 1.5241 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 -1.7259 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2074 0.3973 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8565 -1.2107 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 29 1 0 0 0 0 3 29 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 20 2 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 18 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 37 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 19 45 1 0 0 0 0 21 29 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M CHG 1 2 -1 M END > 25361587 > 1 > 1 68 34 75 65 37 36 41 80 58 26 23 55 21 39 74 57 72 44 29 8 49 31 62 48 20 76 47 64 67 32 63 59 38 82 17 19 43 60 54 71 51 24 11 46 56 52 70 22 35 69 81 50 78 83 42 45 77 5 53 28 61 16 7 40 33 79 13 4 66 15 18 9 3 25 2 73 14 27 30 6 10 12 > 44 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.15 14 -0.15 16 -0.09 17 -0.18 18 -0.15 19 -0.15 2 -0.9 20 0.33 21 0.03 22 0.04 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.91 3 -0.9 30 -0.15 31 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.84 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.51 7 0.1 8 0.37 9 -0.14 > 8 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 3 2 3 29 anion 5 1 5 20 22 23 rings 6 22 23 27 28 30 31 rings 6 7 10 11 12 13 14 rings 6 9 18 19 24 25 26 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0182FCB300000001 > 101.9007 > 45.797 > 10554248 39 18410284839558693381 11181472 205 18411146809789574377 117089 54 17769102242263703222 11719270 70 18272651234190505311 12236239 1 17240759627426070445 12788726 201 17632308873313967296 13533116 47 18343018900283749312 13617811 41 15719111344581927359 13782708 43 18334575729098108239 13811026 1 18335417950477876211 14028597 1 17418100875740154411 14400156 413 18338788004925924756 15183329 4 17703795846818672613 15352257 5 18259987080768077851 15849732 13 18411135818725066863 19315958 150 18341048610043889928 20567600 75 18186517692193146277 21130935 74 18410016559301679851 21781051 124 18115323257996920403 23559900 14 17822012004363981843 25269216 80 15285942310907223843 27425 322 16154281653703938368 3004659 81 18186801366441220744 3383291 50 18412540990032363475 34797466 226 17095525131748556404 4073 2 17895760736730448769 4144715 1 17822300127876596889 437795 51 18113901541769432987 46194498 28 17967249793970267348 5372103 7 15720546281483910686 59755656 215 17894627029116523627 6086070 43 17417530349337737563 6441014 3 17400355651501090714 9831232 110 18261391101029004310 9962374 69 18341321250283584406 > 620.11 21.89 3.33 1.15 26.1 0.19 0.02 5.25 0.41 -8.09 -0.37 0.22 -0.07 1 > 1335.261 > 342.8 > 2 5 10 $$$$