@MOLECULE 115979 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.4498 3.8124 -1.7767 O.2 1 noname -0.2946 2 C1 1.0222 4.9555 -2.0470 C.2 1 noname 0.0160 3 N1 1.7911 6.1690 -1.6312 N.3 1 noname -0.0659 4 C2 -0.2418 5.1231 -2.7770 C.2 1 noname -0.0086 5 C3 2.8543 5.7223 -0.7247 C.3 1 noname 0.0322 6 C4 1.1237 7.1681 -0.7588 C.3 1 noname 0.0087 7 C5 -0.3306 4.4797 -4.0435 C.2 1 noname -0.0069 8 C6 -1.3110 5.8646 -2.1848 C.2 1 noname -0.0110 9 C7 2.2626 5.6671 0.6950 C.3 1 noname 0.0685 10 C8 1.1294 6.6858 0.6969 C.3 1 noname -0.0124 11 C9 -1.5477 4.6118 -4.7555 C.2 1 noname -0.0240 12 C10 0.7878 3.7145 -4.5867 C.3 1 noname 0.0087 13 C11 -2.5118 6.0006 -2.9233 C.2 1 noname -0.0274 14 O2 3.2395 6.0034 1.6585 O.3 1 noname -0.3916 15 C12 -2.6454 5.3689 -4.2210 C.2 1 noname -0.0146 16 C13 -3.8884 5.4812 -4.9688 C.2 1 noname 0.0474 17 N2 -4.8461 6.2813 -4.3866 N.2 1 noname -0.2232 18 C14 -4.2031 4.8374 -6.2234 C.2 1 noname 0.0397 19 C15 -6.0836 6.5108 -4.9061 C.2 1 noname 0.0453 20 C16 -3.4755 4.0259 -6.9829 C.1 1 noname -0.0102 21 C17 -5.4849 5.0895 -6.7411 C.2 1 noname 0.0368 22 N3 -6.3662 5.8940 -6.0891 N.2 1 noname -0.2318 23 C18 -2.8583 3.2853 -7.7101 C.1 1 noname -0.0269 24 C19 -5.8787 4.4746 -8.0055 C.3 1 noname 0.0467 25 C20 -2.1645 2.4722 -8.5031 C.2 1 noname -0.0258 26 C21 -7.1064 3.5894 -7.7815 C.3 1 noname -0.0597 27 C22 -0.7371 2.4413 -8.4183 C.2 1 noname 0.0129 28 C23 -2.8160 1.6120 -9.4481 C.2 1 noname -0.0243 29 N4 -0.0637 1.5760 -9.2612 N.2 1 noname -0.2633 30 C24 -2.1006 0.7267 -10.3082 C.2 1 noname -0.0315 31 C25 -0.6833 0.7461 -10.1727 C.2 1 noname 0.0173 32 N5 0.0623 -0.0564 -10.9445 N.3 1 noname -0.1209 33 H1 3.1059 4.7048 -1.0239 H 1 noname 0.0462 34 H2 3.6183 6.4997 -0.7404 H 1 noname 0.0462 35 H3 1.7395 8.0664 -0.8032 H 1 noname 0.0436 36 H4 0.0834 7.2039 -1.0824 H 1 noname 0.0436 37 H5 -1.2133 6.3142 -1.1966 H 1 noname 0.0631 38 H6 1.9553 4.6716 1.0155 H 1 noname 0.0614 39 H7 1.4226 7.5200 1.3343 H 1 noname 0.0306 40 H8 0.1959 6.1563 0.8873 H 1 noname 0.0306 41 H9 -1.6407 4.1250 -5.7264 H 1 noname 0.0632 42 H10 1.3817 3.3082 -3.7680 H 1 noname 0.0280 43 H11 0.4059 2.8975 -5.1988 H 1 noname 0.0280 44 H12 1.4109 4.3666 -5.1988 H 1 noname 0.0280 45 H13 -3.3260 6.5864 -2.4966 H 1 noname 0.0629 46 H14 2.8771 5.8786 2.5387 H 1 noname 0.2104 47 H15 -6.8073 7.1523 -4.4033 H 1 noname 0.1061 48 H16 -6.1790 5.2952 -8.6571 H 1 noname 0.0329 49 H17 -5.0523 3.8247 -8.2930 H 1 noname 0.0329 50 H18 -7.2759 3.4671 -6.7118 H 1 noname 0.0234 51 H19 -7.9794 4.0571 -8.2367 H 1 noname 0.0234 52 H20 -6.9384 2.6133 -8.2367 H 1 noname 0.0234 53 H21 -0.1733 3.0652 -7.7248 H 1 noname 0.0853 54 H22 -3.9037 1.6319 -9.5157 H 1 noname 0.0637 55 H23 -2.6048 0.0768 -11.0234 H 1 noname 0.0656 56 H24 -0.2975 -0.9542 -11.2354 H 1 noname 0.1257 57 H25 0.9841 0.2366 -11.2354 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 10 1 15 11 15 2 16 13 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 3 25 21 24 1 26 21 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 10 39 1 43 10 40 1 44 11 41 1 45 12 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 14 46 1 50 19 47 1 51 24 48 1 52 24 49 1 53 26 50 1 54 26 51 1 55 26 52 1 56 27 53 1 57 28 54 1 58 30 55 1 59 32 56 1 60 32 57 1 @SUBSTRUCTURE 1 noname 1