70642078 -OEChem-04162406253D 56 60 0 1 0 0 0 0 0999 V2000 -6.1443 -0.5437 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 2.1556 1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 -3.3052 -0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 0.8426 0.6242 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 0.9138 -1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -1.5893 0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 1.0917 0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6192 1.2888 0.0063 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5120 0.2453 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 -0.2341 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -2.3896 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 -1.3346 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8104 -1.0696 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -0.0694 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 0.6837 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -2.1060 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 -1.4372 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5794 2.1285 -1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2268 -1.5541 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9924 0.6353 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -0.2528 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8513 -2.7927 0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 0.9976 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6815 3.1643 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.2917 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0404 1.1342 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 2.1566 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -3.1419 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1119 0.8875 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 2.1109 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1182 0.8642 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6047 0.8115 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -2.9834 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -3.0362 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 1.7440 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6249 2.6658 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6590 1.4976 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 -2.3604 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5715 -1.9578 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -2.8697 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 -3.5660 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6700 2.7244 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5198 3.8566 -2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7004 3.7675 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 1.6079 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 -1.2253 0.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9920 0.6125 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9819 2.0646 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5699 3.1289 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -2.4432 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -4.1431 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6983 -3.1421 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 3.0385 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9317 1.6757 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0989 0.8412 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8783 -0.1191 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 45 1 0 0 0 0 3 16 2 0 0 0 0 4 29 1 0 0 0 0 4 31 1 0 0 0 0 5 31 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 15 35 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 26 2 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 28 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 70642078 > 0.8 > 1 3 4 7 5 2 6 > 35 1 -0.36 10 0.08 11 0.44 12 -0.14 13 -0.12 14 0.34 15 -0.15 16 0.62 17 -0.14 19 0.42 2 -0.68 20 -0.06 22 0.14 23 0.31 25 -0.15 26 -0.3 27 -0.15 29 0.08 3 -0.57 30 -0.15 31 0.66 32 0.06 35 0.15 4 -0.23 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 53 0.15 6 -0.47 7 -0.62 8 0.56 9 -0.14 > 4.8 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 28 hydrophobe 1 3 acceptor 1 5 acceptor 1 7 acceptor 5 6 10 11 12 14 rings 6 1 8 9 13 19 20 rings 6 21 23 25 27 29 30 rings 6 6 9 10 13 15 16 rings 6 7 12 14 17 21 23 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0435E99E00000001 > 102.1032 > 66.213 > 10 15 18113901546549105705 10411042 1 17836084469047419890 10906281 52 18114192955737737954 11497681 19 18201150070815304559 11578080 2 17314768747060177702 11719270 70 18271802407425511162 12788726 201 17203051777266395361 14118638 360 18410569574832221219 14294032 229 18187929431086148572 14394314 77 18201728297804413473 14790565 3 18264209295681687476 15064981 113 16700887173173016701 15183329 4 18272374165839411552 15196674 1 18411978027715740075 1577012 14 18409724054115547915 15927050 60 18410570721410180770 15961568 22 18259703384855763476 16112460 7 18271536282186565921 18608769 82 18337394962985658547 18681886 176 18271238443495298432 19611394 137 17824555295007504819 21033648 144 18409444748793621703 21033648 29 17986376988393756392 21267235 1 18339083820818457515 21279426 13 18342181029705696126 22393880 68 18129940195430069426 23522609 53 17676217874896711612 23559900 14 18272928358270211328 23569914 152 16981818879406604964 23576562 1 18045230594607044812 335352 9 18411981395217825124 350125 39 18410008849117809033 3545911 37 18412824702702092705 4058900 60 18186803582534004762 4073 2 18186525405722931971 4093350 32 17203334364265290062 504579 68 18272078435876685039 5104073 3 18335421232144458811 5265222 85 18193563487817305212 59755656 215 18413672413809596772 6086070 43 17489298724377598634 > 619.24 19.78 3.3 0.96 11.7 1.33 0.23 -11.75 3.09 -1.37 0.56 0.11 -0.36 0.75 > 1381.967 > 327.9 > 2 5 10 $$$$