17110396 -OEChem-04262408343D 48 51 0 0 0 0 0 0 0999 V2000 -3.2071 -4.1137 0.4640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2324 -0.5873 -0.0613 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3296 2.0171 -1.2619 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -1.4625 -1.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5611 -0.8060 -1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 -1.6718 0.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5191 1.3254 1.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -0.1040 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -1.4161 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 1.0122 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 2.9764 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 2.4502 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 0.1525 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7533 -0.6440 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 -2.4716 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 -0.3510 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 -0.9030 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 -1.1925 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 -2.2150 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -1.8026 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 -1.3610 -0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 -0.0202 -0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -1.5422 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 4.1130 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2001 3.0857 1.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9701 -0.2945 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6566 -1.8164 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 4.7228 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8524 4.2176 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1706 -1.2974 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0039 1.1725 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -2.4491 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1776 -0.4170 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4043 0.6846 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8031 -3.0368 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9229 -2.8882 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 -1.2884 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 0.6803 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 -2.0402 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 4.5130 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 2.6990 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5934 0.1943 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -2.5406 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 5.6035 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 4.7050 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1858 -1.2226 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1701 -1.0512 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9561 -2.3386 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 32 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 25 2 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 16 30 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 28 1 0 0 0 0 24 40 1 0 0 0 0 25 29 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 29 2 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 17110396 > 1 > 1 64 5 68 92 86 33 39 22 75 12 61 70 16 89 11 25 24 57 78 18 74 41 99 77 94 105 65 90 30 104 8 29 9 35 10 45 2 96 107 100 32 106 82 71 42 60 91 43 3 50 109 19 79 44 26 83 37 85 15 28 102 88 13 27 14 72 6 108 31 69 21 36 67 49 103 73 34 95 84 101 46 23 81 52 76 59 98 54 40 7 58 56 97 17 4 47 38 62 80 93 87 66 55 63 51 20 48 53 > 40 1 -0.18 10 0.33 11 0.04 12 0.23 13 -0.15 14 -0.14 15 0.18 16 0.14 17 0.18 18 0.08 19 -0.15 2 -0.18 20 0.34 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.08 31 0.15 32 0.37 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.55 7 -0.57 8 0.05 9 0.12 > 7 > 9 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 7 10 11 12 rings 6 11 12 24 25 28 29 rings 6 14 18 22 23 26 27 rings 6 8 9 13 15 17 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0105157C00000001 > 94.5424 > 45.754 > 100830 39 18338233749098068418 10290309 65 18192993725518777383 10670039 82 18268446659319023062 11456790 92 18262252075290671361 11963148 33 17044293637094024783 12156800 1 16372938146047635461 12166972 35 17967254221822735860 12596602 18 18040710321879558186 12788726 201 18261963950934693066 13402501 40 18273209803324361312 13560911 43 17967812756792856564 140371 6 18201175303547441443 14068700 675 18261116270725585420 14394314 77 18336549305383464753 14790565 3 17476365998441110433 15419008 47 18060699477684882120 15439362 3 18120935268450866161 15927050 60 17549266281829789390 15961568 22 18413113844796761662 167882 2 18123191474821511957 17980427 23 17774738493485264337 18336668 15 18186242826823165885 19611394 137 18189909779849278058 20642791 13 17987809493146548265 20721686 146 15266513807843709385 20721686 56 18268985548391015136 20771845 171 17610057137922371157 21344244 246 17909813664292745127 22311459 1 18411140247664952603 22956985 138 17758681435293827290 23366157 5 17973727171234461255 23523788 1 16233954627799052769 23559900 14 18266455602337559825 24771750 20 18047484597496002349 25019877 29 16702305671704953454 3178227 256 18263945310513426803 4197921 191 18334018260256283558 4280585 95 18409725192418947003 469060 322 18340219504919023392 7399639 24 17917436350353122934 9981440 41 17471005883149139241 > 603.27 15.73 5.38 1.17 19.2 6.48 -0.1 -13.77 1.45 -2.48 0.64 0.53 0.53 0.47 > 1289.372 > 336.5 > 2 5 10 $$$$