@MOLECULE 50396319 44 48 1 SMALL USER_CHARGES @ATOM 1 N1 1.8246 4.2227 -3.2443 N.2 1 noname -0.1860 2 N2 1.4029 5.2190 -4.0029 N.2 1 noname -0.1861 3 C1 1.9055 2.9331 -3.6908 C.2 1 noname 0.0643 4 C2 1.0146 5.0482 -5.3072 C.2 1 noname 0.0092 5 N3 2.3342 1.9529 -2.8419 N.3 1 noname 0.0396 6 C3 1.5366 2.6959 -5.0572 C.2 1 noname -0.0028 7 C4 1.0776 3.7523 -5.8785 C.2 1 noname -0.0070 8 C5 2.3092 0.6428 -3.1775 C.2 1 noname 0.0471 9 N4 1.1414 0.0729 -3.6254 N.2 1 noname -0.2385 10 C6 3.5477 -0.0169 -3.2956 C.2 1 noname 0.0080 11 C7 1.0684 -1.1155 -4.2910 C.2 1 noname 0.0594 12 C8 3.4803 -1.2552 -3.9847 C.2 1 noname 0.0384 13 N5 2.2796 -1.7321 -4.4722 N.2 1 noname -0.2466 14 C9 -0.1897 -1.6815 -4.7689 C.3 1 noname 0.0673 15 C10 4.6657 -1.9939 -4.1673 C.2 1 noname -0.0747 16 N6 5.9076 -1.5277 -4.3986 N.3 1 noname -0.0700 17 C11 4.8248 -3.3843 -4.1494 C.2 1 noname 0.0699 18 N7 6.3507 -0.2786 -4.5301 N.2 1 noname -0.2709 19 C12 6.7473 -2.6016 -4.4953 C.2 1 noname 0.0385 20 N8 6.1016 -3.7431 -4.3293 N.2 1 noname -0.1872 21 N9 3.8706 -4.3486 -4.1514 N.3 1 noname 0.0254 22 C13 7.6917 -0.0033 -4.7138 C.2 1 noname 0.0197 23 C14 8.1308 -2.4277 -4.7109 C.2 1 noname 0.0258 24 C15 3.4123 -4.8537 -5.3305 C.2 1 noname -0.0431 25 C16 8.6019 -1.0951 -4.7998 C.2 1 noname 0.0299 26 N10 2.5486 -5.8721 -5.4134 N.3 1 noname -0.0211 27 C17 3.6747 -4.4535 -6.6459 C.2 1 noname -0.0077 28 N11 2.2826 -6.1290 -6.6356 N.2 1 noname -0.3307 29 C18 2.9382 -5.2904 -7.4514 C.2 1 noname 0.0107 30 H1 0.6674 5.9139 -5.8711 H 1 noname 0.0859 31 H2 2.6839 2.2072 -1.9291 H 1 noname 0.1373 32 H3 1.6065 1.6936 -5.4797 H 1 noname 0.0657 33 H4 0.7833 3.5743 -6.9129 H 1 noname 0.0640 34 H5 4.4731 0.3931 -2.8911 H 1 noname 0.0679 35 H6 -0.8096 -1.9604 -3.9167 H 1 noname 0.0312 36 H7 -0.7146 -0.9417 -5.3733 H 1 noname 0.0312 37 H8 0.0157 -2.5650 -5.3733 H 1 noname 0.0312 38 H9 3.5017 -4.6902 -3.2755 H 1 noname 0.1371 39 H10 8.0186 1.0339 -4.7880 H 1 noname 0.0856 40 H11 8.8026 -3.2809 -4.8041 H 1 noname 0.0660 41 H12 9.6675 -0.9093 -4.9347 H 1 noname 0.0640 42 H13 2.1449 -6.3866 -4.6437 H 1 noname 0.1765 43 H14 4.3267 -3.6459 -6.9787 H 1 noname 0.0670 44 H15 2.8839 -5.2893 -8.5400 H 1 noname 0.0857 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 5 8 1 8 6 7 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 13 1 17 15 16 1 18 15 17 2 19 16 18 1 20 16 19 1 21 17 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 19 20 2 26 21 24 1 27 22 25 1 28 23 25 2 29 24 26 1 30 24 27 2 31 26 28 1 32 27 29 1 33 28 29 2 34 4 30 1 35 5 31 1 36 6 32 1 37 7 33 1 38 10 34 1 39 14 35 1 40 14 36 1 41 14 37 1 42 21 38 1 43 22 39 1 44 23 40 1 45 25 41 1 46 26 42 1 47 27 43 1 48 29 44 1 @SUBSTRUCTURE 1 noname 1