@MOLECULE 125376 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 5.7385 1.2373 1.6764 O.3 1 noname -0.2487 2 C1 4.5608 0.5890 1.5532 C.2 1 noname 0.0324 3 C2 6.5847 0.5177 2.5610 C.3 1 noname 0.0440 4 N1 3.5236 0.8821 2.4171 N.2 1 noname -0.2277 5 C3 4.3976 -0.3906 0.5348 C.2 1 noname 0.0027 6 C4 2.2861 0.2597 2.3735 C.2 1 noname 0.0075 7 C5 3.1447 -1.0421 0.4668 C.2 1 noname -0.0267 8 C6 2.0703 -0.7499 1.3747 C.2 1 noname -0.0102 9 N2 0.8513 -1.3865 1.3549 N.3 1 noname 0.0061 10 C7 0.5215 -2.2728 0.3629 C.2 1 noname 0.0208 11 N3 0.8698 -3.5741 0.6040 N.2 1 noname -0.2520 12 C8 0.1553 -1.8070 -0.9345 C.2 1 noname 0.0006 13 C9 0.9509 -4.4964 -0.3967 C.2 1 noname -0.0024 14 C10 -0.1530 -0.4532 -1.2882 C.2 1 noname 0.0643 15 C11 0.2000 -2.7780 -1.9474 C.2 1 noname -0.0188 16 C12 0.6584 -4.1019 -1.7364 C.2 1 noname -0.0178 17 N4 -0.7082 0.3803 -0.3483 N.2 1 noname -0.2499 18 C13 0.0934 0.1064 -2.5761 C.2 1 noname 0.0375 19 N5 0.7860 -4.9126 -2.8293 N.3 1 noname -0.1284 20 C14 -1.0767 1.6759 -0.5875 C.2 1 noname 0.0551 21 N6 0.6456 -0.3590 -3.7093 N.2 1 noname -0.2203 22 C15 -0.3078 1.4143 -2.8130 C.2 1 noname 0.1149 23 C16 2.0542 -5.3469 -3.3048 C.3 1 noname 0.0293 24 C17 -0.3196 -5.3024 -3.6534 C.3 1 noname 0.0057 25 N7 -0.8867 2.1768 -1.8424 N.2 1 noname -0.2290 26 C18 -1.6566 2.4990 0.4698 C.3 1 noname 0.0663 27 C19 0.5469 0.6227 -4.6263 C.2 1 noname -0.0476 28 N8 -0.0377 1.7130 -4.0873 N.3 1 noname 0.0020 29 C20 1.7449 -6.2400 -4.5008 C.3 1 noname 0.0684 30 C21 0.3025 -5.9318 -4.9017 C.3 1 noname -0.0125 31 O2 2.6399 -5.9244 -5.5537 O.3 1 noname -0.3916 32 H1 6.3135 0.7483 3.5912 H 1 noname 0.0535 33 H2 6.4684 -0.5518 2.3854 H 1 noname 0.0535 34 H3 7.6216 0.8041 2.3854 H 1 noname 0.0535 35 H4 5.1987 -0.6318 -0.1639 H 1 noname 0.0667 36 H5 1.5188 0.5505 3.0909 H 1 noname 0.0857 37 H6 3.0026 -1.7933 -0.3102 H 1 noname 0.0641 38 H7 0.1815 -1.1984 2.0872 H 1 noname 0.1358 39 H8 1.2397 -5.5143 -0.1347 H 1 noname 0.0857 40 H9 -0.1367 -2.4907 -2.9435 H 1 noname 0.0648 41 H10 2.5762 -4.4573 -3.6572 H 1 noname 0.0461 42 H11 2.4907 -5.9578 -2.5146 H 1 noname 0.0461 43 H12 -0.8585 -6.0752 -3.1053 H 1 noname 0.0435 44 H13 -0.8298 -4.3839 -3.9438 H 1 noname 0.0435 45 H14 -2.0796 1.8551 1.2408 H 1 noname 0.0312 46 H15 -0.8814 3.1282 0.9069 H 1 noname 0.0312 47 H16 -2.4419 3.1282 0.0509 H 1 noname 0.0312 48 H17 0.8911 0.5458 -5.6576 H 1 noname 0.1013 49 H18 -0.2358 2.5883 -4.5506 H 1 noname 0.1552 50 H19 1.9114 -7.3020 -4.3205 H 1 noname 0.0614 51 H20 -0.2023 -6.8805 -5.0836 H 1 noname 0.0306 52 H21 0.3292 -5.1703 -5.6811 H 1 noname 0.0306 53 H22 2.9725 -6.7355 -5.9450 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 2 29 22 28 1 30 22 25 1 31 29 23 1 32 24 30 1 33 27 28 1 34 29 31 1 35 29 30 1 36 3 32 1 37 3 33 1 38 3 34 1 39 5 35 1 40 6 36 1 41 7 37 1 42 9 38 1 43 13 39 1 44 15 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 26 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 28 49 1 54 29 50 1 55 30 51 1 56 30 52 1 57 31 53 1 @SUBSTRUCTURE 1 noname 1