@MOLECULE 40 43 1 SMALL USER_CHARGES @ATOM 1 C1 -4.1416 -0.3818 4.7011 C.2 1 noname -0.0429 2 C2 -3.2923 -1.5038 4.6594 C.2 1 noname -0.0418 3 C3 -1.9309 -1.3559 4.3080 C.2 1 noname -0.0190 4 C4 -1.4281 -0.0586 4.0500 C.2 1 noname -0.0021 5 C5 -2.2783 1.0613 4.0838 C.2 1 noname 0.0075 6 C6 -3.6385 0.8967 4.3997 C.2 1 noname -0.0196 7 O1 -1.7934 2.2925 3.7966 O.3 1 noname -0.2853 8 C7 -1.0890 -2.4863 4.1656 C.2 1 noname 0.0618 9 N1 -0.8455 -3.2540 5.2621 N.2 1 noname -0.2097 10 C8 -0.0155 -4.3290 5.2443 C.2 1 noname 0.0189 11 C9 0.6199 -4.6733 4.0268 C.2 1 noname 0.0635 12 N2 0.3772 -3.9144 2.9279 N.2 1 noname -0.1861 13 C10 -0.4556 -2.8361 2.9391 C.2 1 noname 0.0672 14 C11 -0.6362 -2.0984 1.7406 C.2 1 noname -0.0188 15 C12 -1.9214 -1.9187 1.1734 C.2 1 noname -0.0017 16 C13 -2.1034 -1.0708 0.0640 C.2 1 noname 0.0076 17 C14 -0.9978 -0.4140 -0.5049 C.2 1 noname -0.0192 18 C15 0.2895 -0.6220 0.0201 C.2 1 noname -0.0428 19 C16 0.4709 -1.4646 1.1318 C.2 1 noname -0.0413 20 O2 -3.3404 -0.8640 -0.4465 O.3 1 noname -0.2853 21 N3 1.4542 -5.7435 3.9787 N.2 1 noname -0.2292 22 C17 1.7017 -6.4936 5.0843 C.2 1 noname 0.0945 23 N4 1.1053 -6.1794 6.2624 N.2 1 noname -0.2344 24 C18 0.2597 -5.1226 6.3769 C.2 1 noname 0.0816 25 N5 -0.2867 -4.8612 7.5774 N.3 1 noname -0.1005 26 N6 2.5345 -7.5433 5.0132 N.3 1 noname -0.0773 27 H1 -5.1915 -0.5032 4.9676 H 1 noname 0.0623 28 H2 -3.6898 -2.4898 4.8999 H 1 noname 0.0629 29 H3 -0.3713 0.0800 3.8220 H 1 noname 0.0657 30 H4 -4.3032 1.7606 4.4108 H 1 noname 0.0650 31 H5 -1.6084 2.7621 4.6132 H 1 noname 0.2181 32 H6 -2.7810 -2.4392 1.5958 H 1 noname 0.0657 33 H7 -1.1388 0.2564 -1.3527 H 1 noname 0.0650 34 H8 1.1484 -0.1293 -0.4356 H 1 noname 0.0623 35 H9 1.4749 -1.6273 1.5237 H 1 noname 0.0629 36 H10 -3.9693 -0.7589 0.2712 H 1 noname 0.2181 37 H11 0.3042 -4.7630 8.3906 H 1 noname 0.1258 38 H12 -1.2880 -4.7630 7.6659 H 1 noname 0.1258 39 H13 2.1627 -8.4820 4.9864 H 1 noname 0.1273 40 H14 3.5331 -7.3947 4.9864 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 4 5 1 5 5 6 2 6 1 6 1 7 5 7 1 8 3 8 1 9 8 9 2 10 9 10 1 11 10 11 2 12 11 12 1 13 12 13 2 14 8 13 1 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 14 19 1 22 16 20 1 23 11 21 1 24 21 22 2 25 22 23 1 26 23 24 2 27 10 24 1 28 24 25 1 29 22 26 1 30 1 27 1 31 2 28 1 32 4 29 1 33 6 30 1 34 7 31 1 35 15 32 1 36 17 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 25 37 1 41 25 38 1 42 26 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1