452705 -OEChem-05062413533D 71 78 0 1 0 0 0 0 0999 V2000 -6.5742 -2.4499 -0.7480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 -1.1176 2.4033 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -3.7865 -0.7068 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 1.5003 -0.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 0.3078 2.5174 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2291 -1.9817 3.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -1.4096 2.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1756 -4.5414 0.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 -4.4251 -2.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 5.3233 -0.1396 N 0 3 0 0 0 0 0 0 0 0 0 0 5.1442 -2.2045 -0.1915 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6976 4.0317 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -1.7163 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 3.3911 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 -0.3300 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 3.1211 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 -2.5986 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 2.0493 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 0.1419 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 4.3096 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7132 0.6597 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3189 6.2677 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 -1.2743 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 5.9854 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 1.1633 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 -0.7286 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 -3.6180 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 5.6523 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0023 0.0050 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 3.7358 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9433 -4.0930 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 5.0631 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -4.4791 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -0.1890 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7044 1.7919 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4207 -2.1032 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -1.0802 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 -1.5443 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -1.4372 -1.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -2.3785 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 -2.2714 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 -2.7421 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 4.4566 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 3.8771 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 1.0800 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4732 1.4844 0.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 6.4898 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 7.1899 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -1.0551 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1874 -1.7276 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 6.2506 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1269 6.9011 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 -3.9124 -0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 -3.7859 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 6.3267 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 5.5226 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 0.6982 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 -0.2257 1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 3.8946 -1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9961 3.0704 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -4.6059 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 -4.4198 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2362 5.5346 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 4.8949 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3782 -4.3366 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -5.5400 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 1.1671 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 -2.8237 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4024 -1.0782 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -2.7417 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -2.5380 -2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 38 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 3 42 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 30 1 0 0 0 0 16 35 2 0 0 0 0 17 31 1 0 0 0 0 17 36 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 28 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 29 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 29 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 32 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 34 1 0 0 0 0 26 36 1 0 0 0 0 27 33 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 37 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 452705 > 1 > 1 > 42 1 -0.19 10 -0.09 11 -0.84 12 0.37 13 0.1 14 -0.12 15 -0.14 16 -0.12 17 -0.14 18 0.08 19 0.08 2 1.46 20 0.14 21 0.14 22 0.35 23 0.37 24 0.35 26 0.03 27 0.37 3 1.49 30 0.14 31 0.14 34 -0.06 35 -0.15 36 -0.15 37 0.03 38 -0.01 39 -0.15 4 -0.16 40 -0.15 41 -0.15 42 -0.01 5 -0.82 6 -0.82 67 0.15 68 0.15 69 0.15 7 -0.82 70 0.15 71 0.15 8 -0.65 9 -0.65 > 5.6 > 14 1 11 cation 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 2 5 6 7 anion 6 10 12 14 20 22 28 rings 6 10 12 16 24 30 32 rings 6 11 13 15 21 23 29 rings 6 11 13 17 27 31 33 rings 6 12 14 16 18 25 35 rings 6 13 15 17 19 26 36 rings 6 37 38 39 40 41 42 rings 6 4 18 19 25 26 34 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0006E86100000001 > 113.8924 > 71.311 > 10050765 1 18267582404530893750 10411042 1 18339077198258260654 11115154 58 18335974351334580999 11377469 6 17916318297188148583 11578080 2 17558236909886658122 11763715 3 18265917829292953014 11991303 11 17899989226638841932 12788726 201 18261668156283634747 1361 2 17907009934958071378 13911987 19 17900838346516802630 140371 6 18335702810052255342 14068700 686 18271231782385935882 14400156 413 18051966216040245487 14790565 3 17474389072101647580 15200665 1 18049726208982876450 15320467 1 18194962078569377262 15361156 5 18191045430006835854 15400415 2 17330553147485072844 15439362 3 17690273133417726973 15444296 8 18342742879609803543 15484559 13 17692816303754478414 15927050 60 17833551189281295431 19301679 30 18410571773486854802 19304671 126 17611985612899565183 19311894 1 18193828250680407421 20101258 96 18410582794525345428 20587220 46 15398442304836249807 21133410 171 17540481999853166250 21133665 82 17040361212445977694 22223350 30 18200582589106890064 22311459 1 18266737077304006918 23559900 14 18121773092048049027 244849 19 17463696746960717515 3380486 145 18337690623648114552 3383291 50 17546722652132413546 350125 39 17474389076718615084 376196 1 17036422774009272504 38695281 34 17330270572246907525 4015057 19 18118404183903952379 4144715 1 17899413384196462707 4461854 278 17981341001974725145 469060 322 18341334478545356258 5265222 85 17547299900384728910 5309563 4 18339079401640248182 6004065 56 18049154763689891530 6677587 24 16753192367472697975 6700243 42 17914928416206987814 70251023 43 18338232798802533219 > 828.73 11.19 10.19 1.52 11.37 11.17 1.3 -13.12 -2 -12.5 -2.02 -1.56 -1.61 -0.97 > 1832.171 > 447.6 > 2 5 10 $$$$