@MOLECULE 136430 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0911 -4.1930 1.6510 O.2 1 noname -0.2293 2 C1 -0.3779 -4.3688 0.6395 C.2 1 noname 0.1401 3 O2 0.6068 -5.3767 0.4153 O.3 1 noname -0.1849 4 N1 -0.3528 -3.6141 -0.5617 N.3 1 noname -0.0698 5 C2 0.1312 -5.8769 -0.8151 C.3 1 noname 0.0746 6 C3 -0.2872 -2.2083 -0.5905 C.2 1 noname 0.0801 7 C4 -0.2811 -4.6159 -1.6062 C.3 1 noname 0.0528 8 N2 -0.6164 -1.4882 0.5378 N.2 1 noname -0.1912 9 C5 0.1843 -1.4507 -1.7062 C.2 1 noname 0.0215 10 C6 0.5885 -4.2610 -2.8489 C.3 1 noname -0.0224 11 C7 -0.4662 -0.1351 0.6316 C.2 1 noname 0.0194 12 C8 0.3720 -0.0548 -1.5796 C.2 1 noname -0.0351 13 C9 0.3502 -5.0338 -4.1803 C.3 1 noname -0.0488 14 C10 2.0886 -3.9162 -2.5501 C.3 1 noname -0.0488 15 N3 0.0455 0.5546 -0.3998 N.3 1 noname -0.0587 16 C11 -0.7959 0.7588 1.6331 C.2 1 noname 0.0612 17 C12 1.1354 -4.4091 -5.3896 C.3 1 noname -0.0530 18 C13 2.6982 -3.1387 -3.7484 C.3 1 noname -0.0530 19 N4 0.1094 1.8174 -0.1158 N.2 1 noname -0.2971 20 C14 -1.3871 0.4401 2.9027 C.2 1 noname -0.0157 21 C15 -0.4057 2.0032 1.1073 C.2 1 noname 0.0444 22 C16 2.6022 -3.9749 -5.0573 C.3 1 noname -0.0533 23 C17 -1.6254 1.4983 3.8508 C.2 1 noname -0.0226 24 C18 -1.6414 -0.9438 3.2337 C.2 1 noname -0.0226 25 C19 -2.2008 1.1803 5.1069 C.2 1 noname -0.0105 26 C20 -2.2062 -1.2698 4.4868 C.2 1 noname -0.0105 27 C21 -2.5135 -0.1969 5.3789 C.2 1 noname -0.0068 28 C22 -3.3357 -0.5272 6.4694 C.2 1 noname 0.0894 29 N5 -3.5623 -1.7562 6.9630 N.2 1 noname -0.2830 30 N6 -4.2048 0.3045 7.0588 N.2 1 noname -0.1855 31 N7 -4.4892 -1.6899 7.8352 N.3 1 noname -0.0100 32 C23 -4.9095 -0.4186 7.9152 C.2 1 noname -0.0112 33 H1 0.9827 -6.3468 -1.3073 H 1 noname 0.0590 34 H2 -0.7583 -6.4640 -0.5866 H 1 noname 0.0590 35 H3 -1.2575 -4.6932 -2.0845 H 1 noname 0.0505 36 H4 0.4014 -1.9389 -2.6563 H 1 noname 0.0670 37 H5 0.1139 -3.3133 -3.1034 H 1 noname 0.0320 38 H6 0.7692 0.5527 -2.3928 H 1 noname 0.0815 39 H7 0.7666 -6.0294 -4.0273 H 1 noname 0.0270 40 H8 -0.7088 -4.9153 -4.4099 H 1 noname 0.0270 41 H9 2.0930 -3.2319 -1.7016 H 1 noname 0.0270 42 H10 2.6249 -4.8632 -2.4893 H 1 noname 0.0270 43 H11 1.2255 -5.2061 -6.1276 H 1 noname 0.0267 44 H12 0.6075 -3.4895 -5.6422 H 1 noname 0.0267 45 H13 2.0720 -2.2589 -3.8961 H 1 noname 0.0267 46 H14 3.7601 -3.0219 -3.5324 H 1 noname 0.0267 47 H15 -0.4911 2.9799 1.5836 H 1 noname 0.0864 48 H16 3.1559 -4.8944 -4.8673 H 1 noname 0.0266 49 H17 2.9120 -3.3087 -5.8625 H 1 noname 0.0266 50 H18 -1.3721 2.5328 3.6192 H 1 noname 0.0629 51 H19 -1.4060 -1.7461 2.5344 H 1 noname 0.0629 52 H20 -2.3958 1.9659 5.8369 H 1 noname 0.0630 53 H21 -2.3974 -2.3089 4.7550 H 1 noname 0.0630 54 H22 -4.8240 -2.4862 8.3587 H 1 noname 0.1766 55 H23 -5.6940 -0.0362 8.5682 H 1 noname 0.1028 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 7 4 1 7 5 7 1 8 6 8 2 9 6 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 17 22 1 24 18 22 1 25 19 21 2 26 20 23 2 27 20 24 1 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 28 29 2 34 28 30 1 35 29 31 1 36 30 32 2 37 31 32 1 38 5 33 1 39 5 34 1 40 7 35 1 41 9 36 1 42 10 37 1 43 12 38 1 44 13 39 1 45 13 40 1 46 14 41 1 47 14 42 1 48 17 43 1 49 17 44 1 50 18 45 1 51 18 46 1 52 21 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 26 53 1 59 31 54 1 60 32 55 1 @SUBSTRUCTURE 1 noname 1