54663351 -OEChem-05102418003D 55 57 0 1 0 0 0 0 0999 V2000 0.4744 -2.7638 -3.2101 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 -0.2679 -1.4908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -0.8357 2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 3.5118 -1.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 -0.7939 0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 1.6430 -0.6684 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 -0.4637 0.8138 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 -1.4103 0.5574 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -0.7344 -1.1556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3287 -1.2811 -1.5177 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2195 -0.3632 0.7356 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1273 -1.1816 -0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1871 0.7541 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2813 1.1352 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 -2.7308 -1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4935 -0.5964 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 -1.0023 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 1.9617 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 3.0067 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 3.3679 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4394 3.8874 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5052 0.0953 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 -1.6707 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 -0.9648 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4234 -0.4290 1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5173 -2.0250 1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 0.1513 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -1.2957 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7472 -0.6843 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -0.5991 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 -2.1855 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 1.0862 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 0.9331 -2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -3.1273 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -3.3719 -1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 1.5980 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -0.7867 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 3.9971 1.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -3.6913 -3.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -1.5317 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 4.9457 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 0.8514 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 0.5990 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 -2.4575 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -2.0579 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5722 -0.4772 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 -1.4547 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 0.3415 2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3171 -0.6864 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5867 -2.5978 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5794 -1.5707 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 -2.7288 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5225 1.0010 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9899 0.5088 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 -0.5952 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 39 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 37 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > 54663351 > 1 > 1 13 9 3 12 15 10 7 11 8 4 5 14 6 2 > 28 1 -0.68 11 0.44 12 0.06 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.69 18 -0.15 19 0.62 2 -0.57 20 -0.15 21 -0.14 22 0.3 23 0.3 3 -0.57 36 0.15 37 0.37 38 0.15 39 0.4 4 -0.57 40 0.37 41 0.15 5 -0.66 6 -0.47 7 -0.73 8 -0.73 9 0.3 > 9.8 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 6 14 18 19 20 21 rings 8 5 6 9 10 11 12 13 14 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 034218B700000001 > 57.3709 > 55.827 > 10165383 225 17489590061163787818 10906281 52 18196647389873169541 12173636 292 17629742506243244552 12422481 6 18200321991617480129 12633257 1 18267041582196124043 133893 2 17177389398948696816 14787075 74 17821731671368498322 14840074 17 18342458179476175244 14955137 171 18339930427512627306 15775530 1 17553207601540079863 15849732 13 18273212032259582103 15927050 60 17541676344942918972 16945 1 17975102406297541759 17980427 23 18340494374294528849 17980427 26 17684092756903521788 1813 80 18410300189639757799 18393751 57 18191290767470830672 20600515 1 18334867090883916355 21330990 113 17632289056308118630 21524375 3 17690577689896878349 22907989 373 18054196896845556604 229495 10 17896030112995302871 23419403 2 18263902432800232525 23559900 14 16515683412013926875 394222 165 18049181134910233121 469060 322 17968377832338319832 484985 159 16521566631723816522 81228 2 17979934709026901513 > 512.25 9.05 3.84 2.26 0.58 4.25 -0.93 -6.23 7.07 -0.57 -1.52 0.36 -1.23 -0.4 > 1071.423 > 287 > 2 5 10 $$$$