@MOLECULE 50362935 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8624 3.2826 -1.8857 O.2 1 noname -0.2499 2 C1 -0.6384 2.8530 -0.7334 C.2 1 noname 0.1387 3 N1 0.1890 1.8301 -0.4320 N.3 1 noname -0.0778 4 N2 -1.1873 3.3417 0.3997 N.3 1 noname -0.0858 5 C2 0.1919 1.6949 0.9013 C.2 1 noname 0.0946 6 C3 0.8186 0.9821 -1.3871 C.3 1 noname 0.0167 7 C4 -0.6837 2.6389 1.4239 C.2 1 noname 0.0825 8 N3 0.7780 0.8281 1.7795 N.2 1 noname -0.2024 9 C5 -0.0939 -0.2457 -1.6939 C.3 1 noname -0.0232 10 N4 -0.9194 2.7180 2.7642 N.2 1 noname -0.2046 11 C6 0.5742 0.8580 3.1390 C.2 1 noname 0.0497 12 C7 0.4494 -1.0764 -2.8984 C.3 1 noname -0.0254 13 C8 -0.4272 -1.0653 -0.4025 C.3 1 noname -0.0254 14 C9 -0.3198 1.8634 3.6418 C.2 1 noname 0.0357 15 C10 1.2615 -0.0943 3.9727 C.2 1 noname -0.0497 16 C11 0.3274 -2.6358 -2.7499 C.3 1 noname 0.0470 17 C12 0.4850 -2.3090 -0.2043 C.3 1 noname 0.0470 18 C13 1.4974 -1.4275 3.4819 C.2 1 noname -0.0267 19 C14 1.7139 0.3035 5.2785 C.2 1 noname -0.0267 20 O2 0.5401 -3.1501 -1.3939 O.3 1 noname -0.3812 21 C15 2.0966 -2.3933 4.3420 C.2 1 noname -0.0371 22 C16 2.3047 -0.6540 6.1341 C.2 1 noname -0.0371 23 C17 2.4461 -2.0181 5.6912 C.2 1 noname -0.0015 24 N5 2.8172 -2.9401 6.6693 N.3 1 noname -0.0045 25 N6 3.3851 -2.6429 7.8061 N.2 1 noname -0.2885 26 C18 2.5408 -4.2691 6.6959 C.2 1 noname -0.0637 27 C19 3.4705 -3.7041 8.6139 C.2 1 noname 0.0176 28 C20 2.9305 -4.7795 7.9257 C.2 1 noname -0.0043 29 H1 -1.8545 4.0969 0.4687 H 1 noname 0.1401 30 H2 0.8961 1.5841 -2.2924 H 1 noname 0.0443 31 H3 1.7211 0.6213 -0.8936 H 1 noname 0.0443 32 H4 -1.0631 0.1192 -2.0339 H 1 noname 0.0318 33 H5 -0.1868 -0.8110 -3.7428 H 1 noname 0.0293 34 H6 1.5185 -0.8674 -2.9348 H 1 noname 0.0293 35 H7 -0.2136 -0.4041 0.4373 H 1 noname 0.0293 36 H8 -1.4345 -1.4564 -0.5458 H 1 noname 0.0293 37 H9 -0.5458 1.9791 4.7018 H 1 noname 0.0863 38 H10 -0.7070 -2.8957 -2.9747 H 1 noname 0.0566 39 H11 1.1383 -3.0740 -3.3317 H 1 noname 0.0566 40 H12 1.5039 -1.9462 -0.0687 H 1 noname 0.0566 41 H13 0.0222 -2.9328 0.5604 H 1 noname 0.0566 42 H14 1.2237 -1.7044 2.4638 H 1 noname 0.0630 43 H15 1.6088 1.3330 5.6207 H 1 noname 0.0630 44 H16 2.2845 -3.4020 3.9741 H 1 noname 0.0643 45 H17 2.6465 -0.3446 7.1218 H 1 noname 0.0643 46 H18 2.0870 -4.8266 5.8765 H 1 noname 0.0813 47 H19 3.8907 -3.6947 9.6196 H 1 noname 0.0856 48 H20 2.8332 -5.8069 8.2764 H 1 noname 0.0653 @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 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 23 1 27 23 24 1 28 24 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 4 29 1 34 6 30 1 35 6 31 1 36 9 32 1 37 12 33 1 38 12 34 1 39 13 35 1 40 13 36 1 41 14 37 1 42 16 38 1 43 16 39 1 44 17 40 1 45 17 41 1 46 18 42 1 47 19 43 1 48 21 44 1 49 22 45 1 50 26 46 1 51 27 47 1 52 28 48 1 @SUBSTRUCTURE 1 noname 1