59783463 -OEChem-03282419213D 48 50 0 0 0 0 0 0 0999 V2000 1.1496 -0.2890 1.7754 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 2.4941 -1.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8318 -0.4750 -0.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8851 -1.1816 2.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 0.2867 -1.3639 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4983 0.1058 1.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 0.4328 -2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5668 1.2978 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 0.6412 -2.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0769 1.1174 -1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 1.9603 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1374 -1.0829 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 1.3076 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 1.7742 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -1.4620 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0438 0.9919 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 0.3490 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 -2.0998 -1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 -2.8167 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3382 1.4639 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5119 0.3445 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 -3.4431 -1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 0.1728 2.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 -3.8022 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 1.2777 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 0.6344 2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 -0.6177 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 0.7060 -3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 2.3533 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 1.0396 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 0.0827 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 1.6923 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5903 1.4005 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 0.0560 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 3.0205 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 1.6875 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 2.4371 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 2.0775 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0317 -1.8893 -2.9619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 -3.1196 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5671 1.9797 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 -4.2057 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 -0.3313 3.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7642 -4.8448 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3571 1.6404 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 0.4912 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3598 0.7912 2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 -1.6066 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 6 1 0 0 0 0 4 48 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 21 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 14 21 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 2 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 59783463 > 1 > 1 72 117 109 16 78 47 83 116 99 114 25 32 30 53 90 42 14 119 103 33 88 17 112 23 50 71 120 44 8 98 81 34 93 80 104 3 91 86 62 57 55 38 13 67 111 10 105 87 84 41 92 15 96 45 94 79 7 69 118 19 58 26 20 2 89 101 113 70 9 85 52 107 4 63 40 60 27 11 43 22 37 74 97 5 100 6 18 61 64 68 12 29 110 21 82 76 51 24 115 35 95 54 49 48 65 46 73 59 36 39 28 77 75 56 106 102 66 31 108 > 32 1 -0.2 12 0.12 13 0.54 14 0.06 15 0.1 16 0.09 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 39 0.15 4 -0.44 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.4 5 -0.48 6 -0.39 9 0.3 > 8.4 > 7 1 2 acceptor 1 3 acceptor 1 6 donor 5 7 8 10 11 14 hydrophobe 6 12 15 18 19 22 24 rings 6 16 17 20 23 25 26 rings 7 1 5 12 13 15 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0390392700000001 > 83.5197 > 35.538 > 10382601 240 18127675055394955940 10794284 68 17317633181277761886 11070050 100 18202282498191091914 11421498 54 17988644056156997201 11497681 19 14129891459359486888 11578080 2 17912353540643554272 12035758 1 18267284458259618706 12422481 6 18259978271421057531 12633257 1 18040990752456574497 12788726 201 17834942449890088150 14537116 161 10087092765876046243 15210252 30 14261629534302286435 16992727 255 11671243911031704971 17809404 112 17531238415020590311 17913733 40 18201994413275530363 18608769 82 13973388224034250893 23419403 2 18129119878415608238 23559900 14 18118980083415243373 238 59 8284189627051933950 2637199 183 15985098622105102493 3009799 131 11167935892691803216 427121 178 18202280307926296598 439807 62 15647629977348855985 465052 167 17385721392052054248 581034 39 18270400623967099623 58260988 521 18041276565893742194 59444896 2 17097792419504461902 6823239 73 17970646103288027871 7808743 9 15410603805504044941 > 511.35 11.65 3.24 2.58 16.81 3.99 0.08 -6.99 9.01 -1.35 -0.74 0.37 0.06 1.01 > 1069.332 > 287.6 > 2 5 10 $$$$