@MOLECULE 122454 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.5882 -3.6853 1.9999 O.3 1 noname -0.2341 2 C1 3.4866 -3.3340 0.7004 C.2 1 noname 0.0818 3 C2 4.5013 -4.7652 2.1283 C.3 1 noname 0.0441 4 N1 4.3404 -2.3777 0.1936 N.2 1 noname -0.2137 5 C3 2.5037 -3.9581 -0.1104 C.2 1 noname 0.0649 6 C4 4.3156 -1.9562 -1.1172 C.2 1 noname 0.0079 7 O2 1.6560 -4.8955 0.3641 O.3 1 noname -0.2581 8 C5 2.4823 -3.5198 -1.4569 C.2 1 noname 0.0147 9 C6 3.3611 -2.5282 -2.0199 C.2 1 noname -0.0043 10 C7 0.4819 -4.2664 0.8562 C.3 1 noname 0.0425 11 C8 3.2702 -2.1430 -3.4113 C.2 1 noname -0.0691 12 N2 2.4547 -2.6082 -4.3882 N.3 1 noname -0.1012 13 C9 4.0333 -1.1650 -4.0765 C.2 1 noname 0.0231 14 C10 2.6916 -1.9463 -5.5571 C.2 1 noname 0.0020 15 C11 1.5050 -3.5901 -4.3422 C.2 1 noname -0.0646 16 N3 3.6658 -1.0644 -5.3578 N.2 1 noname -0.2266 17 C12 2.0370 -2.1458 -6.7909 C.2 1 noname 0.0082 18 C13 0.7534 -3.9279 -5.5151 C.2 1 noname -0.0222 19 C14 1.0648 -3.1627 -6.7103 C.2 1 noname 0.0095 20 C15 -0.2603 -4.9783 -5.5001 C.2 1 noname -0.0198 21 C16 -0.9961 -5.2883 -6.7093 C.2 1 noname -0.0118 22 C17 -0.5385 -5.7166 -4.2835 C.2 1 noname -0.0118 23 C18 -1.9779 -6.3023 -6.7009 C.2 1 noname 0.0016 24 C19 -1.5220 -6.7301 -4.2817 C.2 1 noname 0.0016 25 N4 -2.1588 -6.9378 -5.4891 N.2 1 noname -0.2525 26 H1 4.6749 -4.9705 3.1846 H 1 noname 0.0535 27 H2 4.0853 -5.6516 1.6494 H 1 noname 0.0535 28 H3 5.4445 -4.5024 1.6494 H 1 noname 0.0535 29 H4 5.0289 -1.1938 -1.4303 H 1 noname 0.0847 30 H5 1.7364 -3.9783 -2.1062 H 1 noname 0.0659 31 H6 0.4954 -4.2736 1.9460 H 1 noname 0.0535 32 H7 0.4449 -3.2369 0.5001 H 1 noname 0.0535 33 H8 -0.3958 -4.8058 0.5001 H 1 noname 0.0535 34 H9 4.8243 -0.5512 -3.6456 H 1 noname 0.0860 35 H10 1.3501 -4.0943 -3.3884 H 1 noname 0.0802 36 H11 2.2560 -1.5819 -7.6976 H 1 noname 0.0659 37 H12 0.5192 -3.3707 -7.6308 H 1 noname 0.0630 38 H13 -0.8084 -4.7508 -7.6388 H 1 noname 0.0645 39 H14 -0.0013 -5.5071 -3.3585 H 1 noname 0.0645 40 H15 -2.5622 -6.5785 -7.5787 H 1 noname 0.0839 41 H16 -1.7751 -7.3180 -3.3994 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 8 9 1 11 9 11 1 12 11 12 1 13 11 13 2 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 1 18 14 16 2 19 15 18 2 20 17 19 2 21 18 20 1 22 18 19 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 3 26 1 30 3 27 1 31 3 28 1 32 6 29 1 33 8 30 1 34 10 31 1 35 10 32 1 36 10 33 1 37 13 34 1 38 15 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