11489199 -OEChem-03292410373D 64 67 0 1 0 0 0 0 0999 V2000 0.8822 2.0347 -2.9155 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1958 -1.0414 -1.4185 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 -4.1099 0.1414 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5642 -0.2616 1.2879 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 -1.7835 -2.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2702 0.3445 2.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2401 -1.0146 0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -1.7459 0.2028 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1354 0.1343 -0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8559 -2.3257 -0.0372 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3470 -2.0842 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3386 -0.9652 1.2754 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1992 -0.0723 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -2.7924 -1.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -0.7261 0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 0.6060 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 0.9116 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3716 0.6314 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 -0.1202 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 -1.4104 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 0.3586 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 -0.5256 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 2.2990 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6072 2.0263 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 0.7429 2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7726 0.1438 -1.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 -1.8016 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3322 -0.2364 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 2.8999 -1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 3.0366 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0532 -1.2880 -0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3937 -2.8534 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 4.2374 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 4.3739 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5839 -2.5967 -0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 4.9742 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4583 -3.0678 0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 -2.9851 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9139 -1.7732 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1289 -1.3552 2.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5439 0.6436 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7923 0.4884 1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 -2.9790 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2346 -3.7129 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2639 -0.8990 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 1.4030 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 -0.9771 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -2.2434 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5801 2.4436 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 2.7400 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5877 2.0092 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3865 1.5628 3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 0.9306 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 -0.1767 3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 -0.4336 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9672 1.1768 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 -0.2929 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -2.0329 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 0.7669 -0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 2.5877 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 4.7207 -2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0088 4.9476 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1450 -3.4154 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2971 6.0153 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 31 1 0 0 0 0 3 32 1 0 0 0 0 4 12 1 0 0 0 0 4 45 1 0 0 0 0 5 14 1 0 0 0 0 5 47 1 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 15 2 0 0 0 0 8 20 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 22 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 20 48 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 32 1 0 0 0 0 27 58 1 0 0 0 0 28 31 2 0 0 0 0 28 59 1 0 0 0 0 29 33 2 0 0 0 0 30 34 1 0 0 0 0 30 60 1 0 0 0 0 31 35 1 0 0 0 0 32 35 2 0 0 0 0 33 36 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 11489199 > 1 > 1 55 33 61 46 15 37 36 49 58 24 41 66 25 38 54 11 64 18 42 59 21 63 27 50 14 23 26 65 28 47 60 62 22 39 56 29 35 19 17 48 57 12 2 53 34 67 20 68 13 31 16 30 45 9 51 8 10 52 6 32 5 43 4 44 40 7 3 > 42 1 -0.18 10 0.37 12 0.28 13 0.37 14 0.28 15 0.41 16 -0.15 18 0.2 19 0.12 2 -0.19 20 0.16 21 0.57 22 -0.14 26 0.3 27 -0.15 28 -0.15 29 0.18 3 -0.19 30 -0.15 31 0.19 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.68 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.68 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.84 8 -0.62 9 -0.48 > 8 > 11 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 3 18 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 27 28 31 32 35 rings 6 23 29 30 33 34 36 rings 6 8 15 16 17 19 20 rings > 36 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 00AF4FAF00000001 > 157.7559 > 55.821 > 10369192 42 11095884899316918555 10930396 42 18043783551490020064 11497681 19 18130511851799262238 11621639 179 17461134597516407437 12047536 79 8573057738415314839 12120059 20 18192731122976245490 12166972 35 18341047514747848297 12293681 160 12251901477716652286 12342043 65 17702953505385867494 12516196 113 18410570682511777514 12788726 201 17970344806689002560 131258 43 17986137247429521156 13782708 43 16878805922831574195 14068700 675 18272363205172322001 14117953 113 18340206294264129149 14674994 50 18190461550366804893 14955137 171 18340483464860721460 15975801 100 16372954510585300429 17492 89 18120374513241401659 17980427 23 17989214737420647121 1813 80 18410302384800556572 18222031 100 18335423460936903514 18365409 1 17900254200637181653 18608769 82 18340487765014495850 18681886 176 18340194297730115451 19303781 99 18195794379177273543 19319366 153 17118037864613908015 23559900 14 18267013033368639363 24771293 8 18412830209652227432 249057 3 18409164395130468093 283562 15 18188768319628381656 3380486 145 18264500485837557233 3504750 166 18119238464268913914 4280585 95 18408877452001078243 437815 12 18408034109344650165 4408954 87 17339866083923685153 4409770 3 18045495310025617701 469060 322 17387991780816804828 508180 173 18261383409471006145 6004065 56 18336825394007189810 613672 6 18260840288737772426 9962374 69 18196365039066229599 > 695.63 14.99 5.14 1.87 6.67 5.27 -0.47 -17.61 0.85 -0.75 -1.37 0.18 0.77 -0.61 > 1505.031 > 386 > 2 5 10 $$$$