38503 -OEChem-05052405143D 39 41 0 0 0 0 0 0 0999 V2000 6.1065 0.0288 -0.0422 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6828 -3.1420 0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1858 -0.8945 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0697 -1.7190 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6242 -1.1478 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7137 0.4491 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 0.6794 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 -0.5115 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 1.5532 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -1.9752 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0265 -1.9061 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -1.9321 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 1.9856 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0767 2.8553 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 -0.3690 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 3.0709 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 4.0172 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7043 -0.2831 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -0.3223 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 -0.1484 1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -0.1877 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -0.1009 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 -0.2510 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 1.4764 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1196 -1.9552 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 -2.9394 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6646 -1.3955 2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 -1.4205 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 -2.0156 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 -2.9524 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 2.1863 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 4.0788 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 3.8642 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4691 4.1490 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 4.9463 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -0.3192 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 -0.3891 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -0.0806 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5967 -0.1503 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 14 2 0 0 0 0 9 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 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 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 M END > 38503 > 0.6 > 1 > 27 1 -0.19 10 0.84 13 -0.15 14 -0.14 15 0.09 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.19 24 0.15 3 -0.48 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 5 0.3 6 0.12 7 0.09 8 0.28 9 -0.15 > 2 > 7 1 2 acceptor 1 4 acceptor 1 4 donor 3 5 11 12 hydrophobe 6 15 18 19 20 21 22 rings 6 3 4 6 7 8 10 rings 6 6 7 9 13 14 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000966700000001 > 77.6507 > 35.606 > 10006869 2 18122627150863236587 10319926 262 18268972247441724418 10411042 1 18194402414677978363 104564 63 18410013213194848303 10493431 412 18196943158458947161 10498660 4 18338233761170840428 11315181 36 17894912949785155950 11833330 49 18335982055519329505 12107183 9 17829881037385633554 12173636 292 18266457603085535756 12236239 1 17676203594103720650 12390115 104 18127704737503092433 12403259 415 17918270948993705768 12553582 1 18337955704909060491 12788726 201 18262532479960713968 13140716 1 18120941860840342563 13583140 156 17844787249672646882 138480 1 16104730619798713777 13965767 371 17535750694349845332 14420673 8 17760638175993738282 14790565 3 18337969955921940865 15806764 133 17847063277170183968 15961568 22 18123179367483349728 16087824 20 18339640033350722189 16752209 62 18336255786675156891 16945 1 18410855503357844875 17357779 13 18200859773342173645 1813 80 18199482115369126295 18222031 100 18198615717349670319 18927931 339 18412548704088558326 19141452 34 17774726467165970167 200 152 15936403468440726042 20028762 73 17912936268689966119 20510252 161 18342178838670813152 20600515 1 18056497255079422751 21029758 11 18339633564105749919 21029758 27 18262524809286344851 21041028 32 18264218066078538161 22182313 1 18129394712739421839 2297311 6 18339654411977517382 2334 1 17689715681154397491 23366157 5 17539124369311106461 23402539 116 18342734143619767135 23419403 2 17345449627011820673 23557571 272 18272375269835825932 23558518 356 18115596932664344042 23559900 14 18056199077765935750 23845131 108 17693394243645676257 2748010 2 18267290097213820909 283562 15 18410853248731967323 3091708 16 9204214683593142201 335352 9 18410572933765607479 350125 39 17905331723652535386 352729 6 17979347565084734923 469060 322 18336848436628007265 5104073 3 18339075987494241186 68521 5 18410292523244343197 7097593 13 17537138269402392618 77492 1 17676209039963743088 7808743 9 18265616490187573088 81228 2 18412272730721905843 > 429.64 8.98 3.65 1.03 10.62 2.87 -0.02 -2.14 -0.15 -6.16 0.01 0.35 -0.36 0.02 > 939.551 > 234.9 > 2 5 10 $$$$