@MOLECULE 32493 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 3.3474 -0.3975 5.2452 O.2 1 noname -0.2632 2 C1 3.3008 -0.2486 4.0050 C.2 1 noname 0.1219 3 N1 2.2088 -0.8072 3.2515 N.3 1 noname -0.1303 4 C2 4.3563 0.4943 3.3149 C.2 1 noname 0.0668 5 C3 1.3871 -1.8501 3.6125 C.2 1 noname -0.0344 6 O2 5.4788 0.8125 3.9941 O.3 1 noname -0.3446 7 C4 4.4184 0.9605 2.0065 C.2 1 noname 0.0370 8 C5 0.5621 -2.5313 2.6240 C.2 1 noname -0.0158 9 C6 1.4009 -2.3030 4.9838 C.2 1 noname -0.0477 10 C7 6.2893 1.4952 3.1585 C.2 1 noname 0.0607 11 C8 5.6538 1.5989 1.9260 C.2 1 noname 0.0050 12 N2 0.5104 -2.1607 1.2812 N.3 1 noname -0.1277 13 C9 -0.1921 -3.6908 3.0323 C.2 1 noname -0.0590 14 C10 0.6857 -3.4592 5.3539 C.2 1 noname -0.0865 15 C11 7.6056 2.0321 3.4910 C.3 1 noname 0.0525 16 C12 -0.7671 -1.7948 0.6571 C.3 1 noname 0.0082 17 C13 1.7572 -2.2693 0.5388 C.3 1 noname 0.0082 18 C14 -0.1065 -4.1405 4.3897 C.2 1 noname -0.0691 19 C15 -1.0339 -4.3988 2.0722 C.3 1 noname 0.0021 20 C16 7.4726 3.0332 4.6404 C.3 1 noname -0.0593 21 C17 -0.7923 -1.5546 -0.8825 C.3 1 noname 0.0146 22 C18 1.7415 -1.8648 -0.9582 C.3 1 noname 0.0146 23 C19 0.3744 -2.2753 -1.6113 C.3 1 noname 0.1707 24 O3 0.3635 -1.7898 -2.9605 O.3 1 noname -0.3473 25 O4 0.1538 -3.7044 -1.6272 O.3 1 noname -0.3473 26 C20 0.2723 -2.9426 -3.8009 C.3 1 noname 0.0737 27 C21 0.6383 -4.1175 -2.9013 C.3 1 noname 0.0737 28 H1 1.9894 -0.4144 2.3472 H 1 noname 0.1375 29 H2 3.6691 0.8505 1.2225 H 1 noname 0.0652 30 H3 1.9588 -1.7646 5.7500 H 1 noname 0.0639 31 H4 6.0568 2.0972 1.0443 H 1 noname 0.0647 32 H5 0.7449 -3.8242 6.3793 H 1 noname 0.0623 33 H6 8.1903 1.1877 3.8559 H 1 noname 0.0334 34 H7 7.9356 2.5836 2.6106 H 1 noname 0.0334 35 H8 -1.3992 -2.6642 0.8384 H 1 noname 0.0436 36 H9 -1.0121 -0.8375 1.1171 H 1 noname 0.0436 37 H10 2.4175 -1.5617 1.0402 H 1 noname 0.0436 38 H11 1.9803 -3.3359 0.5653 H 1 noname 0.0436 39 H12 -0.6604 -5.0271 4.6981 H 1 noname 0.0626 40 H13 -1.7605 -5.0100 2.6076 H 1 noname 0.0280 41 H14 -1.5577 -3.6764 1.4462 H 1 noname 0.0280 42 H15 -0.4120 -5.0387 1.4462 H 1 noname 0.0280 43 H16 7.3637 2.4938 5.5813 H 1 noname 0.0234 44 H17 8.3638 3.6595 4.6816 H 1 noname 0.0234 45 H18 6.5956 3.6595 4.4770 H 1 noname 0.0234 46 H19 -1.7089 -2.0175 -1.2481 H 1 noname 0.0335 47 H20 -0.6257 -0.4872 -1.0271 H 1 noname 0.0335 48 H21 1.7905 -0.7762 -0.9843 H 1 noname 0.0335 49 H22 2.5157 -2.4570 -1.4461 H 1 noname 0.0335 50 H23 -0.7742 -3.0371 -4.0907 H 1 noname 0.0591 51 H24 1.0419 -2.8348 -4.5652 H 1 noname 0.0591 52 H25 1.7235 -4.1855 -2.8259 H 1 noname 0.0591 53 H26 0.0568 -4.9901 -3.1987 H 1 noname 0.0591 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 10 11 2 16 12 16 1 17 12 17 1 18 13 18 2 19 13 19 1 20 14 18 1 21 15 20 1 22 16 21 1 23 17 22 1 24 21 23 1 25 22 23 1 26 23 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 27 1 31 3 28 1 32 7 29 1 33 9 30 1 34 11 31 1 35 14 32 1 36 15 33 1 37 15 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 19 41 1 45 19 42 1 46 20 43 1 47 20 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 @SUBSTRUCTURE 1 noname 1