58734536 -OEChem-05052415403D 43 44 0 0 0 0 0 0 0999 V2000 1.2358 2.4497 0.0388 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 2.3625 -0.8848 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 3.3050 -0.6497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 2.7134 1.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 -0.2485 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -1.8135 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 0.8142 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -0.7561 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -0.0264 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -3.2468 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 0.5774 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -1.5598 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 1.6347 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 -0.9928 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 -0.5819 -1.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6319 -0.6047 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 -4.0081 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 -3.9841 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 1.3811 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 0.0698 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 2.5150 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3106 0.9771 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 -3.3647 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7205 -2.3855 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 2.6756 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 -1.9761 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 -1.6708 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -0.3414 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -0.1433 -2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 -1.6958 1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -0.1965 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 -0.3620 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6804 -3.5056 2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 -5.0251 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7584 -4.0922 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 -5.0008 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -3.4644 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -4.0669 -1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 -0.1407 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 2.9419 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 3.2984 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 2.1932 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 3.2243 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 2 43 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 12 24 1 0 0 0 0 13 19 2 0 0 0 0 13 25 1 0 0 0 0 14 20 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 58734536 > 0.6 > 1 2 > 20 1 1.49 10 0.14 12 -0.15 13 -0.15 14 -0.15 19 -0.14 2 -0.68 20 -0.15 21 0.14 24 0.15 25 0.15 26 0.15 3 -0.65 39 0.15 4 -0.65 43 0.5 5 -0.14 6 -0.14 7 -0.01 9 0.14 > 3 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 10 17 18 hydrophobe 3 9 15 16 hydrophobe 4 1 2 3 4 anion 6 5 6 7 8 11 12 rings 6 8 11 13 14 19 20 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 038037C800000001 > 81.6622 > 40.678 > 10411042 1 17545885288144515598 10693767 8 17842547453918352559 10967382 1 18122344567083427509 1100329 8 18337104669860463578 11578080 2 16698083714357661562 11680986 33 18124315166798302656 116883 192 18054507177550996543 12553582 1 16969993563346901395 12592029 89 18337398119648834529 12788726 201 18121494923515486043 13140716 1 18410570674148943385 13544592 271 18265332815997007971 14178342 30 18269267959464952473 14223421 5 17908707580842525874 14790565 3 18337967683626044924 15420108 30 17912618256114276843 16945 1 18339079396944100650 193761 8 18050005794126133231 19591789 44 18409737274304505071 20028762 73 18272932765334438135 20511035 2 18056473078877117300 20600515 1 18339913853946001456 20645476 183 17968111836254905894 20905425 154 17837217343526398932 21421861 104 17612302352792075650 21501502 16 18049718821913192962 21524375 3 18409726262071941015 23184049 29 18050279564248259906 2334 1 18338515356322213229 23402539 116 18271233925057879494 23419403 2 13097980464125941012 23558518 356 18194109939936211563 23559900 14 18343309146269032492 238 59 17683483344447742157 2748010 2 18409165549770022757 3060560 45 18340480063246629743 3084891 72 18268714918080320838 350125 39 18410300246012552201 352729 6 18339364170877739751 43471831 8 18120372060134424666 484985 159 13343137914973652250 58807428 26 18193260919491553650 589210 1 18050287273519098016 6138700 20 18051420561335128022 7364860 26 17838050403799563775 81228 2 17832420174336818083 9709674 26 18126568053270433902 > 418.41 5.53 4.83 1.03 2.39 3.01 0.06 -2.77 -0.03 -0.8 -0.08 -0.78 0.25 0 > 880.94 > 239.4 > 2 5 10 $$$$