60476292 -OEChem-05052419483D 58 61 0 0 0 0 0 0 0999 V2000 -2.3105 -1.8320 -1.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -0.9480 2.4033 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0399 -2.7298 1.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3438 -1.8173 0.6753 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 1.8090 -0.6991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 -0.7099 -0.3423 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1805 -1.4842 1.8056 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1630 0.5612 0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -1.5117 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 3.6191 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3273 2.5507 -2.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 3.1578 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 2.1784 -2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 2.7784 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 0.9736 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1933 -0.4140 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 1.5465 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1379 -1.2284 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 0.7321 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 -1.0432 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2186 -0.6555 1.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 -1.1786 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 -0.7266 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8681 -1.1887 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -2.0929 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1254 -0.7040 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 -2.1030 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3056 1.0348 1.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 -2.5553 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2679 2.4169 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 0.2614 1.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 -1.1085 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8239 2.4117 3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 4.5551 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 3.8243 -2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 2.9059 -3.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6976 1.6566 -2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 2.2920 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 3.9487 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 1.3455 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 3.0210 -2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 3.6756 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 2.3557 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 2.6256 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -2.3080 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1842 1.2133 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -0.0532 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -0.0264 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -2.4882 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -2.4710 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -3.2658 -3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3697 1.1917 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 2.8772 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 3.0575 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3257 0.5827 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8164 1.9951 3.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8079 3.4332 3.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5037 1.8221 3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 32 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 22 1 0 0 0 0 6 47 1 0 0 0 0 7 21 1 0 0 0 0 8 26 1 0 0 0 0 8 28 1 0 0 0 0 8 52 1 0 0 0 0 9 26 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 30 1 0 0 0 0 28 31 2 0 0 0 0 29 51 1 0 0 0 0 30 33 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 60476292 > 1 > 1 18 11 66 4 68 58 63 42 22 61 73 49 71 69 53 2 25 28 35 29 50 19 14 17 76 59 34 13 33 24 36 74 39 52 30 44 43 75 8 12 47 55 23 56 46 48 41 26 3 57 10 54 15 72 32 70 77 5 16 31 38 60 62 67 7 6 64 40 45 20 65 37 21 9 27 51 > 39 1 -0.57 13 0.37 14 0.37 15 0.1 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 0.54 21 0.13 22 0.12 23 -0.15 24 0.09 25 -0.15 26 0.41 27 -0.15 28 -0.04 29 -0.15 3 -0.52 30 0.14 31 -0.14 32 0.77 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.4 55 0.15 6 -0.55 7 0.91 8 -0.55 9 -0.66 > 8.2 > 14 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 5 cation 1 6 donor 1 8 donor 1 9 donor 6 15 16 17 18 19 21 rings 6 22 23 24 25 27 29 rings 6 5 10 11 12 13 14 rings 6 8 9 26 28 31 32 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039ACB8400000001 > 111.4449 > 71.167 > 10 15 18343305876697042562 10369192 42 17846780732719872612 105312 117 12751237004207019509 10675989 125 16248827129505808132 11595378 159 17895744102833943696 11963148 33 17109338520595637963 12128747 34 17970904454556917050 12166972 35 16153716443753785494 12422481 6 18410290337037924404 12596602 18 16732704935357368668 12925494 130 17986388893236810849 13383668 262 16667429356446210107 13383668 362 18125171674268420331 13402501 40 18342170030083610144 13583140 156 18117823414146602430 14068700 675 16225765233345905999 15324884 4 17983039777482999775 15419008 47 18198635337387552364 17349148 13 16009324114549859002 18393751 57 18272091621437631559 19309040 13 16056317370887417564 19315092 285 16153429488498804588 1979834 28 18272385186303382917 21033648 29 18059027064601461171 21049683 118 17102558454772044993 21458453 9 18130217268023116987 21792934 111 18408609150253566745 22122407 14 17131554934248778113 23569914 152 11388569401668632603 25019877 29 17632581578141617679 392239 28 17775565355424087697 469060 322 17822871766100380449 50009960 94 17753051889232743779 5104073 3 18198071282974012115 7399639 24 18269844124922448207 > 630.74 16.98 3.84 2.6 7.79 2.07 -0.1 -4.24 16.11 0.38 -1.43 -1.25 0.97 4.97 > 1361.941 > 344.3 > 2 5 10 $$$$