@MOLECULE 127403 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3321 -1.7842 -0.4915 O.2 1 noname -0.2509 2 C1 -0.4455 -0.9257 -1.3930 C.2 1 noname 0.1314 3 N1 0.3650 -0.8472 -2.4866 N.3 1 noname -0.0966 4 N2 -1.3856 0.0418 -1.4084 N.3 1 noname -0.1028 5 C2 -0.0956 0.1904 -3.2101 C.2 1 noname 0.0662 6 C3 1.5068 -1.6842 -2.8094 C.3 1 noname 0.0238 7 C4 -1.1737 0.7487 -2.5213 C.2 1 noname 0.0538 8 C5 -2.3898 0.2622 -0.4435 C.3 1 noname 0.0008 9 C6 0.3124 0.7675 -4.4433 C.2 1 noname 0.0553 10 C7 2.8751 -0.9989 -2.4236 C.3 1 noname -0.0341 11 C8 1.3607 -3.2140 -2.4778 C.3 1 noname -0.0341 12 C9 -1.8619 1.8825 -2.9905 C.2 1 noname 0.0381 13 N3 1.2981 0.2705 -5.2188 N.2 1 noname -0.2123 14 C10 -0.3901 1.9173 -4.9114 C.2 1 noname 0.0313 15 C11 3.9840 -1.9603 -1.8962 C.3 1 noname -0.0255 16 C12 2.0115 -3.5728 -1.1123 C.3 1 noname -0.0255 17 N4 -1.4243 2.4163 -4.1699 N.2 1 noname -0.2292 18 C13 1.6234 0.8005 -6.4382 C.2 1 noname 0.0276 19 C14 -0.0390 2.5459 -6.1297 C.2 1 noname 0.0061 20 C15 3.4762 -3.0676 -0.9153 C.3 1 noname 0.0542 21 C16 2.5157 -0.0426 -7.1483 C.2 1 noname 0.0200 22 C17 0.9943 1.9793 -6.9163 C.2 1 noname 0.0023 23 O2 4.3322 -4.1932 -1.0457 O.3 1 noname -0.3930 24 C18 3.6660 -0.6530 -6.6311 C.2 1 noname 0.0332 25 C19 2.2731 -0.6356 -8.3867 C.2 1 noname -0.0543 26 N5 4.0187 -1.5878 -7.5290 N.2 1 noname -0.2953 27 N6 3.2077 -1.5791 -8.5469 N.3 1 noname -0.0172 28 H1 1.4230 -1.6762 -3.8961 H 1 noname 0.0476 29 H2 -1.9617 0.1682 0.5545 H 1 noname 0.0404 30 H3 -2.8013 1.2637 -0.5695 H 1 noname 0.0404 31 H4 -3.1829 -0.4749 -0.5695 H 1 noname 0.0404 32 H5 3.2709 -0.5873 -3.3520 H 1 noname 0.0284 33 H6 2.6482 -0.3376 -1.5873 H 1 noname 0.0284 34 H7 0.2938 -3.4051 -2.3633 H 1 noname 0.0284 35 H8 1.9324 -3.7506 -3.2350 H 1 noname 0.0284 36 H9 -2.7023 2.3304 -2.4604 H 1 noname 0.0857 37 H10 4.3537 -2.4905 -2.7739 H 1 noname 0.0293 38 H11 4.6597 -1.3357 -1.3120 H 1 noname 0.0293 39 H12 1.4179 -3.0502 -0.3623 H 1 noname 0.0293 40 H13 2.0725 -4.6610 -1.0977 H 1 noname 0.0293 41 H14 -0.5546 3.4491 -6.4560 H 1 noname 0.0646 42 H15 3.5539 -2.6637 0.0942 H 1 noname 0.0600 43 H16 1.2958 2.4357 -7.8591 H 1 noname 0.0646 44 H17 4.5755 -4.5130 -0.1738 H 1 noname 0.2104 45 H18 4.1909 -0.4397 -5.6999 H 1 noname 0.0863 46 H19 1.4879 -0.4019 -9.1058 H 1 noname 0.0813 47 H20 3.2906 -2.2047 -9.3354 H 1 noname 0.1747 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 20 15 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 24 26 2 30 25 27 1 31 26 27 1 32 6 28 1 33 8 29 1 34 8 30 1 35 8 31 1 36 10 32 1 37 10 33 1 38 11 34 1 39 11 35 1 40 12 36 1 41 15 37 1 42 15 38 1 43 16 39 1 44 16 40 1 45 19 41 1 46 20 42 1 47 22 43 1 48 23 44 1 49 24 45 1 50 25 46 1 51 27 47 1 @SUBSTRUCTURE 1 noname 1