71231483 -OEChem-04262400293D 81 82 0 1 0 0 0 0 0999 V2000 6.0871 0.6888 -2.8217 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -3.1917 -1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 -1.4834 -2.3498 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 1.0154 1.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 1.4486 -0.6054 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 1.9218 -0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 1.0324 3.4022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6935 0.9420 -0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 -1.2712 0.0403 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5807 -0.5633 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8295 0.7596 -1.5834 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7695 -2.0089 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 2.7039 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 -3.1217 0.2785 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1069 -2.3225 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 -3.3883 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 1.7957 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.7326 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6991 1.8266 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2128 -2.2695 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -1.4005 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 1.3569 -2.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -4.2362 0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 3.5780 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 3.6600 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 2.4808 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9783 -0.0009 2.0150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0669 1.4346 2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 0.1052 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9215 -3.4116 -1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 -0.2347 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 0.4924 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 0.6225 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4965 0.4469 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6114 1.0036 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 1.3211 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 -0.5252 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 -0.3291 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7681 0.5434 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 -1.3916 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -2.9386 -0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -4.3297 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 -3.5491 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 -1.3952 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -2.6856 1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -0.9679 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -1.6308 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 0.9006 0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3098 -3.0996 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1862 -1.7725 0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 -2.6959 1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4883 -1.4509 2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -2.1569 2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4034 1.5381 -2.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 0.6831 -3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8417 2.3126 -3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2358 -4.0293 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 -5.2004 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4665 -4.3758 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 4.1056 0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7306 2.9675 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 4.3526 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 3.1312 -1.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 4.2590 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 4.3517 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 3.0094 2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 3.2029 1.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1583 0.2235 3.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 -2.2036 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 2.2017 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -2.7683 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 -4.4677 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5751 -3.1820 -2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 0.6525 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3002 -0.6606 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2466 -0.9970 2.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.6839 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 0.1953 -2.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2149 1.4934 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3335 2.2267 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6818 0.4961 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 5 19 1 0 0 0 0 5 70 1 0 0 0 0 6 17 2 0 0 0 0 7 28 2 0 0 0 0 8 33 1 0 0 0 0 8 35 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 26 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 27 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 27 29 1 0 0 0 0 27 68 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 33 1 0 0 0 0 32 77 1 0 0 0 0 33 34 2 0 0 0 0 34 78 1 0 0 0 0 35 36 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 M END > 71231483 > 1 > 1 16 19 17 11 6 14 22 8 23 5 15 2 3 7 13 4 20 18 10 12 21 9 > 29 1 -0.08 10 0.28 11 0.06 13 0.06 14 0.28 17 0.45 19 0.28 2 -0.56 26 0.06 27 0.42 28 0.66 29 -0.28 3 -0.68 30 0.28 31 0.14 32 -0.1 33 0.18 34 -0.11 35 0.2 36 0.18 4 -0.43 5 -0.68 6 -0.57 69 0.4 7 -0.57 70 0.4 77 0.15 78 0.15 8 -0.57 > 5.8 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 31 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 13 24 25 hydrophobe 5 1 8 33 34 35 rings > 36 > 6 > 0 > 1 > 0 > 0 > 1 > 4 > 043EE7FB00000001 > 104.2001 > 55.825 > 10190206 1 18334864943716812004 10577160 103 17916585479505533720 10577160 183 18040154003782675730 10670039 82 18409166631948566814 11285246 1 18060416923769981960 12156800 1 17467125969061039363 12717326 150 15264004674916707036 12788726 201 18336266833642265978 13383661 66 17273690051922118903 13726171 33 18040713641557396893 13947920 24 18337116769094423112 14114211 68 18338806593970324467 14251757 5 18263085590070571042 14347329 18 18408884044844429762 14840074 17 17821736000727583997 14930077 153 17899712429556996516 15163728 17 18333738987458864858 15297060 5 18411707573245251056 15328829 1 17604694669558819928 16067689 391 17630901395520114558 19958102 18 18340503222465014606 20609170 92 18199488648963833214 20764821 26 18055624032704963787 21458453 9 11098146621164758966 23536364 44 18060428997059408440 27425 322 17024306306828311777 2838139 119 16588025727860532060 3493558 16 17749395922232243142 437795 70 17916296328351224382 4409770 3 18340778147110248442 463206 1 17840297826925062848 469060 322 18262821647656414483 5265222 85 18339645654122677092 563151 40 18200331917703834161 6608658 132 18337379560832054135 9831354 38 17125392059921807582 > 704.52 14.06 4.77 2.84 20.33 2.59 0.11 -7.82 9.49 -4.66 -0.08 1.06 -0.63 -0.91 > 1412.531 > 419.4 > 2 5 10 $$$$