@MOLECULE 115964 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.6039 -0.5406 6.2797 O.2 1 noname -0.2946 2 C1 2.3135 0.2209 5.3319 C.2 1 noname 0.0159 3 N1 2.9228 1.5800 5.2153 N.3 1 noname -0.0660 4 C2 1.3578 -0.1883 4.2886 C.2 1 noname -0.0086 5 C3 3.5822 1.9024 6.5190 C.3 1 noname 0.0194 6 C4 2.1358 2.6733 4.5266 C.3 1 noname 0.0194 7 C5 1.8391 -0.7118 3.0509 C.2 1 noname -0.0069 8 C6 -0.0175 0.0817 4.5646 C.2 1 noname -0.0110 9 C7 2.7265 2.8018 7.4710 C.3 1 noname 0.0191 10 C8 1.7109 3.8898 5.3998 C.3 1 noname 0.0191 11 C9 0.8854 -0.9401 2.0205 C.2 1 noname -0.0240 12 C10 3.2559 -1.0017 2.8502 C.3 1 noname 0.0087 13 C11 -0.9503 -0.1487 3.5183 C.2 1 noname -0.0274 14 N2 1.5641 3.4883 6.8254 N.3 1 noname -0.0694 15 C12 -0.5104 -0.6626 2.2352 C.2 1 noname -0.0146 16 C13 0.4349 3.7320 7.5044 C.2 1 noname 0.0410 17 C14 -1.4892 -0.9017 1.1942 C.2 1 noname 0.0474 18 O2 -0.5214 4.3071 6.9410 O.2 1 noname -0.2963 19 C15 0.3214 3.3258 8.9021 C.3 1 noname 0.0097 20 N3 -2.6062 -0.0991 1.2611 N.2 1 noname -0.2232 21 C16 -1.4176 -1.8960 0.1509 C.2 1 noname 0.0397 22 C17 -3.6800 -0.1984 0.4279 C.2 1 noname 0.0453 23 C18 -0.4474 -2.7634 -0.1061 C.1 1 noname -0.0102 24 C19 -2.5398 -1.9824 -0.6950 C.2 1 noname 0.0368 25 N4 -3.6133 -1.1594 -0.5377 N.2 1 noname -0.2318 26 C20 0.4175 -3.5630 -0.3713 C.1 1 noname -0.0269 27 C21 -2.5528 -2.9763 -1.7644 C.3 1 noname 0.0467 28 C22 1.3812 -4.4385 -0.6511 C.2 1 noname -0.0258 29 C23 -3.7341 -3.9274 -1.5623 C.3 1 noname -0.0597 30 C24 2.6362 -4.3614 0.0302 C.2 1 noname 0.0129 31 C25 1.1919 -5.4716 -1.6276 C.2 1 noname -0.0243 32 N5 3.6010 -5.2965 -0.2969 N.2 1 noname -0.2633 33 C26 2.2017 -6.4261 -1.9492 C.2 1 noname -0.0315 34 C27 3.4260 -6.2926 -1.2348 C.2 1 noname 0.0173 35 N6 4.4265 -7.1502 -1.4781 N.3 1 noname -0.1209 36 H1 3.6967 0.9408 7.0193 H 1 noname 0.0449 37 H2 4.4633 2.4849 6.2497 H 1 noname 0.0449 38 H3 2.8183 3.0718 3.7759 H 1 noname 0.0449 39 H4 1.2079 2.1915 4.2186 H 1 noname 0.0449 40 H5 -0.3430 0.4499 5.5375 H 1 noname 0.0631 41 H6 2.2783 2.1331 8.2058 H 1 noname 0.0449 42 H7 3.3785 3.6120 7.7975 H 1 noname 0.0449 43 H8 2.5315 4.6069 5.3781 H 1 noname 0.0449 44 H9 0.7153 4.1908 5.0738 H 1 noname 0.0449 45 H10 1.2259 -1.3299 1.0612 H 1 noname 0.0632 46 H11 3.7469 -1.1021 3.8182 H 1 noname 0.0280 47 H12 3.3609 -1.9316 2.2913 H 1 noname 0.0280 48 H13 3.7177 -0.1877 2.2913 H 1 noname 0.0280 49 H14 -2.0029 0.0687 3.6999 H 1 noname 0.0629 50 H15 0.3163 2.2376 8.9650 H 1 noname 0.0324 51 H16 1.1687 3.7182 9.4645 H 1 noname 0.0324 52 H17 -0.6055 3.7182 9.3204 H 1 noname 0.0324 53 H18 -4.5459 0.4559 0.5285 H 1 noname 0.1061 54 H19 -2.7301 -2.4223 -2.6862 H 1 noname 0.0329 55 H20 -1.6383 -3.5571 -1.6449 H 1 noname 0.0329 56 H21 -3.9089 -4.0681 -0.4956 H 1 noname 0.0234 57 H22 -4.6256 -3.5026 -2.0236 H 1 noname 0.0234 58 H23 -3.5093 -4.8890 -2.0236 H 1 noname 0.0234 59 H24 2.8531 -3.6047 0.7841 H 1 noname 0.0853 60 H25 0.2369 -5.5341 -2.1492 H 1 noname 0.0637 61 H26 2.0477 -7.2075 -2.6932 H 1 noname 0.0656 62 H27 4.2343 -8.1375 -1.5698 H 1 noname 0.1257 63 H28 5.3728 -6.8093 -1.5698 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 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 17 21 1 23 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 23 26 3 28 24 27 1 29 24 25 1 30 26 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 8 40 1 44 9 41 1 45 9 42 1 46 10 43 1 47 10 44 1 48 11 45 1 49 12 46 1 50 12 47 1 51 12 48 1 52 13 49 1 53 19 50 1 54 19 51 1 55 19 52 1 56 22 53 1 57 27 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 31 60 1 64 33 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1