71022018 -OEChem-04242405113D 87 90 0 1 0 0 0 0 0999 V2000 -5.4815 -2.3715 -3.1013 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -0.0806 0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 -0.1489 -2.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 3.1801 0.7368 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9263 0.0530 0.8754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4665 3.1864 3.6345 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 1.9453 -0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -2.5088 -0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 -5.0505 0.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 0.9339 -1.5163 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 2.2512 -0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 0.5069 -0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 1.2770 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 -0.4970 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 1.9278 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7528 0.1906 -2.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8619 -0.2007 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6016 3.3878 1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 1.1603 -0.5251 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5588 0.6937 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 1.5295 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 3.4468 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 2.2833 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -0.4500 0.5054 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5659 1.1179 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 -0.2081 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 3.2173 2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 2.2291 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 4.7085 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 0.7500 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -1.8559 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 1.3219 -1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 -1.2731 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1931 0.2484 -2.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7657 -1.0461 -2.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -2.8182 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0099 -2.1767 2.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -4.1013 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0536 0.8201 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -3.4599 2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1197 -4.4223 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0167 -0.0903 2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5421 -3.2708 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -6.3364 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1778 1.2259 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3907 2.0511 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 0.5899 0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 -1.2823 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 -0.9875 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 2.6912 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 2.4342 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 -0.5540 -3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 0.9081 -3.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3137 -0.9686 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4764 -0.6838 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9953 1.0411 -1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 2.5819 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1689 1.3538 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 3.7040 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 4.3016 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 0.1959 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 4.0470 2.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1348 2.2794 2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2071 2.2731 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3285 2.2848 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1367 1.2490 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 4.8642 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 4.7183 2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7126 5.5664 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9449 2.3069 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -2.3001 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9738 0.4421 -3.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 -1.4381 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8433 3.0821 4.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5514 1.2631 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7155 1.6175 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 -3.7089 3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -5.3969 2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5277 -0.5552 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3498 -0.9037 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8925 0.4650 2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4105 -2.5939 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -3.7496 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 -4.0252 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 -6.9641 0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -6.8157 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 -6.2904 2.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 2 0 0 0 0 4 23 2 0 0 0 0 5 30 1 0 0 0 0 5 39 1 0 0 0 0 6 27 1 0 0 0 0 6 74 1 0 0 0 0 7 30 2 0 0 0 0 8 36 1 0 0 0 0 8 43 1 0 0 0 0 9 38 1 0 0 0 0 9 44 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 30 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 35 2 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 36 38 1 0 0 0 0 37 40 2 0 0 0 0 37 73 1 0 0 0 0 38 41 2 0 0 0 0 39 42 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 71022018 > 1.4 > 2 42 27 47 34 43 46 28 21 4 19 37 40 44 15 41 45 9 35 7 11 16 31 25 48 12 29 33 20 32 17 39 36 5 38 8 22 26 18 23 30 6 3 14 24 13 1 10 > 44 1 -0.18 10 -0.66 11 -0.48 15 0.3 16 0.3 17 0.06 19 0.34 2 -0.56 20 0.57 21 0.06 22 0.3 23 0.57 24 0.57 25 0.12 26 -0.14 27 0.28 3 -0.57 30 0.66 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 0.18 36 0.08 37 -0.15 38 0.08 39 0.28 4 -0.57 40 -0.15 41 -0.15 43 0.28 44 0.28 5 -0.43 6 -0.68 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 77 0.15 78 0.15 8 -0.36 9 -0.36 > 15 > 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 18 28 29 hydrophobe 6 10 12 13 14 15 16 rings 6 25 26 32 33 34 35 rings 6 31 36 37 38 40 41 rings 7 2 11 19 23 24 25 26 rings > 44 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 043BB5C200000002 > 150.2413 > 66.012 > 11443803 9 17987523611697461425 12202916 173 18271517680667629694 12643181 29 17895183433888061990 13560911 23 18341043091148460968 13726171 33 17487349132271506281 14659021 117 18272085041436113717 14856354 85 13045939092745692207 15320294 125 17821728355997019998 15361156 5 18129124272008786628 15439362 3 17971181535306739311 15775530 1 17183338960126218837 16114785 44 18270419238787033179 19319366 153 18121236298592770269 3380486 145 17551797345097266437 3383291 50 18335985371440148227 4073 2 17703794669945159604 4409770 3 18042125530557131863 44802255 64 16299208203582735703 484985 159 18114758139126667123 5080951 261 17677059056614578553 6376802 137 18059012925257711029 6691757 9 18333167263166326040 9961470 85 18192729855681545794 > 850.45 21.52 6.63 2.96 83.86 7.57 -0.2 -13.38 -5.85 -11.66 -5.58 -3.79 0.68 -2.61 > 1781.618 > 479.8 > 2 5 10 $$$$