70234865 -OEChem-05112409043D 62 65 0 1 0 0 0 0 0999 V2000 0.7931 2.2549 4.2890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 1.8405 1.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 -1.9399 -0.1931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4106 -1.6408 -2.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1301 1.5527 -1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8068 -5.9377 -0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -4.4240 1.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8887 1.7483 -1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 -0.0795 -0.3039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 0.6601 -0.6764 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0757 1.8657 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 1.0346 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 0.4906 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3727 2.5957 -1.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 2.8322 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3613 1.3931 -2.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0495 0.2115 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 -1.2955 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 1.4020 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 -2.2470 -0.1448 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7082 -0.5530 -0.1519 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6081 0.7441 2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 1.9522 2.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -3.6821 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 -0.4237 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 1.5995 2.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 0.6254 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -1.3700 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 -4.6780 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 0.7284 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -1.2670 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -0.2178 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 1.2818 -2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 2.9427 -0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 -0.0176 -1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0812 1.5643 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 0.1272 1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 1.9050 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 3.1035 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1736 3.3698 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 3.3592 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1538 2.4650 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 3.6667 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 0.6634 -3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 0.9451 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 2.2357 -3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 -2.2157 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -0.1459 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 0.5245 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -3.9128 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 -3.8274 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8796 2.6481 3.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 -2.1892 1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -2.0019 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 -0.1439 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -6.6140 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 1.9102 -3.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5963 0.2328 -3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 1.5399 -3.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 3.6632 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7565 2.7402 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1643 3.3748 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 33 1 0 0 0 0 6 29 1 0 0 0 0 6 56 1 0 0 0 0 7 29 2 0 0 0 0 8 30 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 13 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 21 25 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 30 1 0 0 0 0 28 31 2 0 0 0 0 28 53 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 70234865 > 1 > 1 14 10 19 15 8 12 9 18 11 2 16 13 3 7 17 5 4 6 > 36 1 -0.18 10 0.3 12 0.28 13 0.12 17 -0.14 18 0.57 19 0.08 2 -0.36 20 0.34 21 0.57 22 -0.15 23 -0.15 24 0.06 25 -0.14 26 0.18 27 0.08 28 -0.15 29 0.66 3 -0.56 30 0.08 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.57 49 0.15 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 56 0.5 6 -0.65 7 -0.57 8 -0.36 9 -0.48 > 7.2 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 29 anion 4 11 14 15 16 hydrophobe 6 13 17 19 22 23 26 rings 6 2 9 10 12 13 19 rings 6 25 27 28 30 31 32 rings 7 3 9 13 17 18 20 21 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 042FB2F100000001 > 151.4878 > 66.09 > 10165383 225 18340205198789343141 10764073 3 13890181478383996954 11578080 2 18268690870506170328 11582403 64 17313654941390512017 11640471 11 18267891461317768936 12107698 1 17458629973587951685 12156800 1 17469276729104811805 12160290 23 18196680550793448535 12293681 160 17988636355206301632 12788726 201 17274277049402672864 13149001 5 17845359093743611441 133893 2 17691983561230641643 13583140 156 17749400208841024882 13631057 29 17907303500758272494 14114206 34 17560233622570838249 14955137 171 15685384667197962987 15082195 135 17613679693724092365 15463212 79 18260822743685279634 15775530 1 17769352152833684379 17349148 13 17845372150976817508 17980427 23 15897858615007726033 19319366 153 18128821841970611691 20600515 1 17845640478805720704 21033648 29 18335410249839566760 21033650 10 17130171740226221152 23419403 2 17270037572904639080 27425 322 17414750637682236569 3493558 16 17329138075265803085 3552219 110 17116958097061515864 3633792 109 18125712384390110598 376196 1 17532083899911261749 392239 28 15937278637143135825 469060 322 17465968341856260952 > 655.51 7.96 5.1 3.13 6.91 9.82 -2.02 -6.23 4.2 -1.22 -0.88 -0.77 -3.36 -0.64 > 1412.915 > 360.5 > 2 5 10 $$$$