56846660 -OEChem-05072414423D 44 47 0 1 0 0 0 0 0999 V2000 -1.4068 -2.2960 -1.7877 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5727 1.5494 -0.2219 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 0.6290 -1.8264 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.3599 0.1100 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -1.6908 -1.8184 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 2.3725 0.6334 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 3.2315 0.9836 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 2.7971 0.5909 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1654 0.3106 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 1.5915 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -0.4950 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3013 0.2518 -0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -0.0216 -0.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8257 1.3536 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 -0.7316 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 1.1663 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 -0.5323 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 0.6969 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 2.3064 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -1.2763 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2343 1.5650 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -2.3536 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -1.3459 1.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 0.8462 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -3.5009 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -2.4932 2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -3.5707 1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 2.2875 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 2.1038 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -1.4710 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 0.0261 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -0.1481 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 0.0369 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 -0.8543 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -1.4351 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 1.2965 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0022 1.2855 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2798 -0.1932 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 4.1539 1.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 3.1753 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 -0.5191 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 -4.3395 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -2.5475 3.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5534 -4.4639 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 15 2 0 0 0 0 6 14 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 39 1 0 0 0 0 8 21 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 32 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 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 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 56846660 > 0.8 > 2 3 1 4 > 30 1 -0.19 10 0.14 11 0.06 12 -0.12 13 0.42 14 0.03 15 0.49 16 -0.12 19 0.49 2 -0.34 20 -0.14 21 -0.04 22 0.19 23 -0.15 24 1.16 25 -0.15 26 -0.15 27 -0.15 3 -0.34 39 0.4 4 -0.34 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.62 7 -0.45 8 -0.5 > 3.2 > 9 1 5 acceptor 1 7 donor 1 8 donor 3 6 7 19 cation 3 9 17 18 hydrophobe 5 7 8 16 19 21 rings 6 20 22 23 25 26 27 rings 6 6 12 13 14 16 19 rings 6 9 10 11 12 14 15 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 34 > 0363694400000002 > 78.3076 > 47.501 > 10119406 146 18267598901479126974 10366900 7 18060699494548467032 108634 29 18410864282086336310 10906281 52 18272104793959663092 1100329 8 18337389439114221369 11578080 2 16699478964854304899 11582403 64 14808176166033470055 12035758 1 18267602345446396971 121448 382 18335703810568937657 12293681 25 18128278764435678694 12293681 4 18340208587085743643 12553582 1 17764882677080195910 12788726 201 18410570721213865314 13140716 1 18198347462187227952 13149001 5 18337666546172540901 133893 2 17028257869406888171 13583140 156 17168438133243436520 14787075 74 18412539929438633013 14790565 3 18340494344161608233 14844126 61 18339352085114231850 16945 1 18272931622086692340 17349148 13 18413385419673661156 20197701 30 18114174177618402291 20567600 347 18116720612468090339 20600515 1 15726401364419683575 20691752 17 18119826711310507628 21421861 104 17760653564560314177 22182313 1 17987541315272613494 23402539 116 18271516537784367660 23419403 2 17415555677756333507 23557571 272 18338805636292850718 23558518 356 18268446645516638436 23559900 14 18412267225444173022 2748010 2 17911800485540219732 3380486 145 17908998938607615363 3383291 50 18193280693933187842 35225 105 17605587467724697427 352729 6 18340778121203028276 3759504 43 17967816050198790121 404807 78 17459179842152521383 4340502 62 17822859676130932537 44802255 64 17313107419603580038 57527295 17 17758645099870756846 5845 1 10375005373527446915 59554788 281 18188215286438123778 70251023 43 17620464044769419534 7226269 152 18410283710214369864 81228 2 18263943157521176114 9709674 26 18273221880899121532 9981440 41 18272929393637020970 > 505.74 7.2 3.9 1.56 6.63 1.32 -0.01 -2.14 0.9 -3.75 -1.52 -0.17 1.04 0.62 > 1124.161 > 272.6 > 2 5 10 $$$$