@MOLECULE 111719 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 3.6136 -5.9554 4.2221 O.2 1 noname -0.2941 2 C1 3.7518 -4.7471 3.9331 C.2 1 noname 0.0442 3 N1 2.6110 -3.8465 3.7655 N.3 1 noname -0.0674 4 C2 5.1269 -4.1053 3.7296 C.3 1 noname 0.0329 5 C3 1.3701 -4.5089 3.2652 C.3 1 noname 0.0191 6 C4 2.7156 -2.4146 4.2139 C.3 1 noname 0.0191 7 C5 6.1643 -5.1953 3.9019 C.3 1 noname -0.0414 8 C6 5.7818 -4.7018 2.4969 C.3 1 noname -0.0414 9 C7 0.3427 -3.4899 2.6879 C.3 1 noname 0.0179 10 C8 1.3833 -1.6645 4.0967 C.3 1 noname 0.0179 11 N2 0.7006 -2.0999 2.9071 N.3 1 noname -0.0882 12 C9 0.5070 -1.1454 1.9527 C.2 1 noname 0.0564 13 N3 1.6121 -0.8277 1.1962 N.2 1 noname -0.2403 14 C10 -0.7138 -0.4291 1.7933 C.2 1 noname 0.0229 15 C11 1.6054 0.2012 0.3065 C.2 1 noname 0.0410 16 C12 -1.7932 -0.7115 2.4579 C.1 1 noname -0.0112 17 C13 -0.6949 0.6451 0.8717 C.2 1 noname 0.0319 18 N4 0.4544 0.9186 0.1767 N.2 1 noname -0.2610 19 C14 -2.7782 -0.9998 3.0786 C.1 1 noname -0.0264 20 C15 -1.8910 1.4558 0.6628 C.3 1 noname 0.0469 21 C16 -3.8343 -1.3101 3.7447 C.2 1 noname -0.0258 22 C17 -1.5873 2.9132 1.0161 C.3 1 noname -0.0597 23 C18 -3.8386 -2.4951 4.5393 C.2 1 noname 0.0130 24 C19 -4.9858 -0.4686 3.6825 C.2 1 noname -0.0243 25 N5 -4.9991 -2.7728 5.2297 N.2 1 noname -0.2633 26 C20 -6.1686 -0.7834 4.4076 C.2 1 noname -0.0315 27 C21 -6.1296 -1.9797 5.1909 C.2 1 noname 0.0173 28 N6 -7.2090 -2.3376 5.8998 N.3 1 noname -0.1209 29 H1 4.9887 -3.0906 4.1030 H 1 noname 0.0397 30 H2 1.6934 -5.1378 2.4357 H 1 noname 0.0449 31 H3 0.9097 -4.9602 4.1441 H 1 noname 0.0449 32 H4 2.9562 -2.4537 5.2763 H 1 noname 0.0449 33 H5 3.4029 -1.9353 3.5168 H 1 noname 0.0449 34 H6 7.1360 -4.8675 4.2712 H 1 noname 0.0274 35 H7 5.7770 -6.1750 4.1819 H 1 noname 0.0274 36 H8 5.1582 -5.3767 1.9105 H 1 noname 0.0274 37 H9 6.5172 -4.0693 1.9998 H 1 noname 0.0274 38 H10 0.3512 -3.6046 1.6040 H 1 noname 0.0448 39 H11 -0.5863 -3.6216 3.2425 H 1 noname 0.0448 40 H12 0.7510 -1.9713 4.9299 H 1 noname 0.0448 41 H13 1.6052 -0.6087 3.9409 H 1 noname 0.0448 42 H14 2.4909 0.4423 -0.2815 H 1 noname 0.1062 43 H15 -2.0994 1.4128 -0.4062 H 1 noname 0.0329 44 H16 -2.6290 1.0908 1.3771 H 1 noname 0.0329 45 H17 -1.5636 3.0270 2.0999 H 1 noname 0.0234 46 H18 -0.6198 3.1939 0.6000 H 1 noname 0.0234 47 H19 -2.3623 3.5570 0.6000 H 1 noname 0.0234 48 H20 -2.9833 -3.1663 4.6163 H 1 noname 0.0853 49 H21 -4.9614 0.4322 3.0693 H 1 noname 0.0637 50 H22 -7.0519 -0.1461 4.3654 H 1 noname 0.0656 51 H23 -7.8910 -1.6422 6.1669 H 1 noname 0.1257 52 H24 -7.3405 -3.3027 6.1669 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 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 8 1 11 9 11 1 12 10 11 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 2 19 15 18 2 20 16 19 3 21 17 20 1 22 17 18 1 23 19 21 1 24 20 22 1 25 21 23 2 26 21 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 4 29 1 33 5 30 1 34 5 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 7 35 1 39 8 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 15 42 1 46 20 43 1 47 20 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 24 49 1 53 26 50 1 54 28 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1