@MOLECULE 125240 41 44 1 SMALL USER_CHARGES @ATOM 1 N1 -0.2774 -6.5452 -0.3072 N.2 1 noname -0.2174 2 C1 0.8260 -7.2847 -0.1303 C.2 1 noname 0.0964 3 C2 -0.2555 -5.2333 -0.0351 C.2 1 noname 0.0827 4 N2 1.9513 -6.7122 0.3187 N.2 1 noname -0.2276 5 N3 0.8040 -8.5966 -0.4024 N.3 1 noname -0.0771 6 N4 0.8698 -4.6609 0.4139 N.2 1 noname -0.2387 7 C3 -1.4000 -4.4662 -0.2186 C.2 1 noname 0.0079 8 C4 1.9732 -5.4003 0.5908 C.2 1 noname 0.0686 9 C5 -1.4202 -3.0730 0.0575 C.2 1 noname 0.0521 10 C6 -2.6218 -5.0367 -0.6958 C.2 1 noname -0.0106 11 C7 3.1993 -4.7767 1.0800 C.3 1 noname 0.0696 12 N5 -2.5845 -2.3577 -0.1547 N.2 1 noname -0.2505 13 N6 -0.3126 -2.4409 0.5515 N.3 1 noname 0.0122 14 C8 -3.8046 -4.2550 -0.8888 C.2 1 noname -0.0398 15 C9 -3.7737 -2.8575 -0.6065 C.2 1 noname 0.0028 16 C10 -0.3446 -1.1110 0.7896 C.2 1 noname 0.0023 17 C11 -5.0318 -4.8824 -1.3704 C.3 1 noname 0.0031 18 C12 -0.0645 -0.1792 -0.2574 C.2 1 noname 0.0043 19 C13 -0.8718 -0.6279 2.0270 C.2 1 noname -0.0396 20 C14 -0.3524 1.1805 -0.0806 C.2 1 noname -0.0590 21 C15 0.4214 -0.3201 -1.5518 C.2 1 noname 0.0271 22 C16 -1.1904 0.7509 2.1829 C.2 1 noname -0.0466 23 N7 -0.0046 1.8141 -1.2106 N.3 1 noname -0.0266 24 C17 -0.9472 1.6636 1.1176 C.2 1 noname -0.0486 25 N8 0.4423 0.9306 -2.0582 N.2 1 noname -0.3150 26 H1 -0.0788 -9.0764 -0.5049 H 1 noname 0.1273 27 H2 1.6703 -9.1056 -0.5049 H 1 noname 0.1273 28 H3 -2.6526 -6.1030 -0.9198 H 1 noname 0.0634 29 H4 3.1975 -4.7776 2.1700 H 1 noname 0.0312 30 H5 4.0614 -5.3367 0.7176 H 1 noname 0.0312 31 H6 3.2544 -3.7501 0.7176 H 1 noname 0.0312 32 H7 0.5333 -2.9589 0.7415 H 1 noname 0.1357 33 H8 -4.6295 -2.1942 -0.7317 H 1 noname 0.0842 34 H9 -5.6391 -5.1928 -0.5202 H 1 noname 0.0280 35 H10 -5.5914 -4.1689 -1.9754 H 1 noname 0.0280 36 H11 -4.7812 -5.7538 -1.9754 H 1 noname 0.0280 37 H12 -1.0320 -1.3157 2.8573 H 1 noname 0.0639 38 H13 0.7258 -1.2309 -2.0674 H 1 noname 0.0863 39 H14 -1.6208 1.1081 3.1184 H 1 noname 0.0623 40 H15 -0.0694 2.8050 -1.3951 H 1 noname 0.1754 41 H16 -1.2124 2.7161 1.2180 H 1 noname 0.0643 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 2 15 12 15 2 16 13 16 1 17 14 17 1 18 14 15 1 19 16 18 2 20 16 19 1 21 18 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 2 26 21 25 2 27 22 24 1 28 23 25 1 29 5 26 1 30 5 27 1 31 10 28 1 32 11 29 1 33 11 30 1 34 11 31 1 35 13 32 1 36 15 33 1 37 17 34 1 38 17 35 1 39 17 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1