6603988 -OEChem-05102402373D 54 56 0 1 0 0 0 0 0999 V2000 3.7588 2.9378 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 -2.1235 -0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 -0.2202 -0.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -0.8496 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 0.5695 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -1.8728 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 0.7763 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4871 -1.5853 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 0.0220 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1688 -1.0812 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9081 1.3749 0.0277 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2442 1.6614 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3594 -0.4675 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 1.4712 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 0.6460 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0857 -1.2188 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7167 0.8424 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4848 -0.4332 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 0.8196 -0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1898 -0.6499 1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8208 1.4113 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5573 0.6650 0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -1.3688 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1441 -0.1160 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3151 -1.2104 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0852 -0.9765 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 0.7661 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 1.3146 -0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 -2.8844 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -1.8572 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6959 1.7932 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 0.7368 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 -1.7455 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -2.3120 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 -0.0350 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -0.7806 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 -2.1581 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0806 -0.6978 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 2.2007 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 1.7122 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1106 1.4923 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 2.3897 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 0.6163 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8069 -2.2429 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1577 1.4313 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0802 3.6021 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 -0.5652 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 1.6589 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7629 -1.2306 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1083 2.4345 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4171 1.1079 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6085 -2.2169 1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7866 0.0121 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -2.8120 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 46 1 0 0 0 0 2 25 1 0 0 0 0 2 54 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 14 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 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 21 2 0 0 0 0 17 45 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 M END > 6603988 > 0.8 > 3 14 40 50 11 20 48 22 37 47 34 2 17 53 21 15 39 16 41 52 28 54 27 23 31 4 10 44 13 35 25 46 42 33 36 19 26 32 43 24 30 18 1 55 9 12 7 49 51 29 8 45 5 38 6 > 31 1 -0.68 10 0.14 12 0.42 13 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 3 -0.81 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 7 0.27 8 0.27 9 0.27 > 7.2 > 8 1 1 acceptor 1 1 donor 1 14 hydrophobe 1 2 donor 1 3 cation 6 13 16 17 20 21 22 rings 6 15 18 19 23 24 25 rings 6 3 4 5 6 7 8 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0064C4D400000003 > 58.0585 > 40.596 > 10 15 18334017212141663225 10299344 5 17967534562284618571 10692045 39 18411703179641478175 11315181 36 11097855190965318103 11524674 6 17775564256535245031 11719270 70 17132117943851401302 11724838 91 9655573016099927962 11796584 16 18059858428245882926 12166972 35 18260550043269401549 12236239 1 18335419093028919045 12516196 113 7925916980509582647 12616971 3 18202274849118023429 12730499 353 14779260904609370264 13167372 99 18272371975369375121 13533116 47 18412542150284852000 13685833 64 18407757037046871906 13914758 101 15769782325237233643 14251732 16 8214141863092031237 14251752 14 18201719548712294201 14251764 18 18412542124504290756 14347424 109 17846492647962612312 14461889 52 9583512127405814340 1454969 45 11169913896539822313 14856354 85 17022910073316595747 14933364 13 18259985981119137361 14955137 171 18041001786670838789 15183329 4 18412819188169683151 15301273 46 16660638545374183055 15352257 5 17095242518800587667 15728490 51 11602833405621019193 1577012 14 18059291075571051445 20105231 36 18114188518446301555 20157964 124 10159703503908249696 20281389 69 18272368720111101897 20511986 3 12175622850081898781 21049683 271 11314320446618505175 21130935 74 18059287768277837526 21150785 3 12107790713757654547 21223535 225 15410623537121536153 21267235 1 18335703819432983898 21315763 28 18343300401467730021 21365058 27 15864074260786901939 21774942 28 16629975317553562721 21781051 124 18041581216029003619 22149856 69 11963658985699724629 22224240 67 10879986952814416062 2303208 19 17095795581833783559 23081809 10 17916861447616193805 23389318 12 11674887731695139835 23522609 53 18116175353359192573 23559900 14 18270390719882719664 23569917 315 18341332284261069695 2838139 119 17060617803000117593 3004659 81 18410290324706527200 3009799 131 12463575080209787027 328311 84 18335143098420071611 34797466 226 13912327858991855586 350125 39 18409445864905006029 4073 2 18116995696723310266 4340502 62 13039190312129288388 444769 64 18272649039536005079 465052 167 18342457045947590366 5104073 3 18266448996150344963 5381727 24 17418093218715291799 550186 72 8069760602120320951 59755656 215 18341613681035883310 59755656 520 18259982700107514979 6299153 45 18200317611088474467 6913067 236 14045747031879590512 7226269 152 17846500348823182113 9996256 80 18336262444518238703 > 497.77 22.53 2.05 1.12 11.42 0.33 -0.01 -3.18 -3.13 -1.8 0.02 -0.12 0 -0.17 > 1046.534 > 279.6 > 2 5 10 $$$$