68116110 -OEChem-05092412183D 60 61 0 1 0 0 0 0 0999 V2000 -2.1495 -2.3934 1.7636 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -4.4085 -0.1506 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -2.5680 -0.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 1.2043 2.7283 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 2.9060 1.5103 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 -0.2014 -2.2927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 -2.5353 -1.9376 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 0.9117 1.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -0.1605 -1.4226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 0.0423 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 1.8006 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7566 0.7825 -1.3254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -0.3730 0.8948 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3836 -0.7924 0.8983 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0479 1.0950 1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8519 1.4525 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 1.5583 1.0587 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2585 -2.2821 0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5085 -0.7097 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3831 0.1163 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -2.0034 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 1.5961 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2072 2.5998 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 -2.6952 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8429 -3.2043 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 0.8312 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 1.6428 -0.6857 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3681 2.9901 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4191 0.8730 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8191 1.2546 -0.3406 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1165 0.6700 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -0.9771 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -0.6447 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 1.7687 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 0.9508 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7379 2.5580 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7312 1.5353 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8978 0.8004 0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 3.5841 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 2.5647 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 2.5391 -2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 0.0444 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -2.1485 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -4.2683 1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 -3.0521 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -3.0305 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 0.6550 3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 3.1085 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4343 -0.9691 -2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 1.0877 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 3.5852 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 2.8629 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 3.5681 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7466 2.5835 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 2.3470 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0453 -0.4240 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3981 1.0365 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1208 0.9452 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6030 1.2588 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7086 1.0112 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 15 1 0 0 0 0 4 47 1 0 0 0 0 5 17 1 0 0 0 0 5 48 1 0 0 0 0 6 20 1 0 0 0 0 6 49 1 0 0 0 0 7 21 2 0 0 0 0 8 26 2 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 26 1 0 0 0 0 10 42 1 0 0 0 0 11 27 1 0 0 0 0 11 29 1 0 0 0 0 11 54 1 0 0 0 0 12 30 1 0 0 0 0 12 59 1 0 0 0 0 12 60 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > 68116110 > 1 > 1 7 33 37 26 17 32 5 23 20 11 3 27 22 29 14 18 16 10 19 21 24 30 12 25 38 28 6 8 31 4 35 15 13 2 36 9 34 > 33 1 -0.29 10 -0.73 11 -0.73 12 -0.99 13 0.14 14 0.3 15 0.28 16 0.14 17 0.28 18 0.28 19 -0.12 2 -0.29 20 -0.06 21 0.71 24 0.58 26 0.57 27 0.36 29 0.57 3 -0.43 30 0.33 4 -0.68 42 0.37 47 0.4 48 0.4 49 0.45 5 -0.68 54 0.37 59 0.36 6 -0.53 60 0.36 7 -0.57 8 -0.57 9 -0.57 > 8.2 > 15 1 10 donor 1 11 donor 1 12 cation 1 12 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 16 22 23 hydrophobe 6 13 15 16 17 19 20 rings 6 3 13 14 18 19 21 rings > 31 > 7 > 0 > 0 > 0 > 0 > 1 > 12 > 040F5E8E00000001 > 83.5276 > 76.153 > 10165383 225 18047787873384042808 10498660 4 18260275160987589221 11578080 2 18262249905694565254 12730499 353 18341899588445074033 12788726 201 17539406939588997034 1361 2 18335420171287685517 13617811 41 18334566950692143941 13726171 33 17973742551133534016 144659 39 17676489505538977193 14790565 3 18335706083055342029 14955137 171 17831285108696148074 15297060 5 18339087080624717169 15968369 153 17764589120582131455 16728300 4 16954466436153903208 17909252 39 16917067707443689146 1813 80 12391510884158382642 20775438 99 18129643284230589431 21304303 94 18272931592106330215 22149856 69 18115609062886085473 22182313 1 18264507203024054771 23559900 14 17755848728811294289 238 59 18264775354748254555 3052486 1 18115302418219137298 350125 39 18334292020459134202 437795 51 18271537455102884563 469060 322 17240758549674109823 484989 97 18338252499791841143 57527452 28 15912760558619623646 58260988 393 17170688957777233882 6442390 28 18410289220530530707 70251023 43 18056203458136809071 81228 2 17976557309653430338 > 585.68 10.85 4.31 1.88 13.59 3.75 0.38 -9.02 -3.09 -0.1 -0.11 -1.01 0.05 1.49 > 1197.301 > 338.5 > 2 5 10 $$$$