@MOLECULE 50119612 44 48 1 SMALL USER_CHARGES @ATOM 1 N1 3.1889 -0.4295 -1.6757 N.2 1 noname -0.2177 2 C1 3.7925 -1.2139 -2.6167 C.2 1 noname 0.0978 3 C2 1.9348 -0.7451 -1.2192 C.2 1 noname 0.0895 4 N2 3.1048 -2.2942 -3.0828 N.2 1 noname -0.2317 5 N3 5.0222 -0.9304 -3.0674 N.3 1 noname -0.0770 6 N4 1.2674 -1.8193 -1.7364 N.2 1 noname -0.2389 7 C3 1.3067 0.0069 -0.1905 C.2 1 noname -0.0994 8 C4 1.8456 -2.6208 -2.6740 C.2 1 noname 0.0700 9 N5 0.0404 -0.0827 0.2823 N.3 1 noname -0.1021 10 C5 1.8710 1.0938 0.4911 C.2 1 noname 0.0711 11 C6 1.1463 -3.7810 -3.2185 C.3 1 noname 0.0698 12 C7 -0.1216 0.9050 1.2311 C.2 1 noname 0.0203 13 C8 -0.9780 -0.9735 -0.0431 C.2 1 noname -0.0775 14 N6 1.0187 1.5827 1.4141 N.2 1 noname -0.1927 15 N7 2.9739 1.7885 0.0980 N.3 1 noname 0.0149 16 C9 -1.3386 1.1247 1.9303 C.2 1 noname 0.0102 17 C10 -2.2093 -0.8619 0.6659 C.2 1 noname -0.0396 18 C11 2.8915 3.0676 -0.4061 C.2 1 noname -0.0180 19 C12 -2.3648 0.1858 1.6248 C.2 1 noname -0.0016 20 C13 4.0919 3.7433 -0.7182 C.2 1 noname -0.0045 21 C14 1.6120 3.6879 -0.6004 C.2 1 noname -0.0455 22 C15 3.9845 5.0768 -1.2111 C.2 1 noname 0.0262 23 C16 1.4695 4.9960 -1.0635 C.2 1 noname -0.0373 24 N8 5.0789 5.8216 -1.5594 N.2 1 noname -0.2619 25 C17 2.6679 5.6635 -1.3530 C.2 1 noname -0.0102 26 C18 4.9784 7.1064 -2.0323 C.2 1 noname -0.0123 27 C19 2.5440 6.9779 -1.8297 C.2 1 noname -0.0374 28 C20 3.7022 7.7190 -2.1787 C.2 1 noname -0.0452 29 H1 5.6821 -1.6758 -3.2373 H 1 noname 0.1273 30 H2 5.2891 0.0288 -3.2373 H 1 noname 0.1273 31 H3 0.7745 -4.3979 -2.4004 H 1 noname 0.0312 32 H4 0.3090 -3.4462 -3.8307 H 1 noname 0.0312 33 H5 1.8334 -4.3650 -3.8307 H 1 noname 0.0312 34 H6 -0.8186 -1.7238 -0.8175 H 1 noname 0.0796 35 H7 3.8766 1.3435 0.1826 H 1 noname 0.1358 36 H8 -1.4733 1.9418 2.6390 H 1 noname 0.0659 37 H9 -3.0193 -1.5666 0.4776 H 1 noname 0.0636 38 H10 -3.3156 0.2734 2.1506 H 1 noname 0.0624 39 H11 5.0584 3.2573 -0.5846 H 1 noname 0.0662 40 H12 0.6980 3.1348 -0.3844 H 1 noname 0.0639 41 H13 0.4927 5.4628 -1.1899 H 1 noname 0.0630 42 H14 5.8983 7.6323 -2.2879 H 1 noname 0.0839 43 H15 1.5531 7.4210 -1.9285 H 1 noname 0.0630 44 H16 3.6132 8.7392 -2.5520 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 6 8 1 9 7 9 1 10 7 10 2 11 8 11 1 12 9 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 12 16 1 17 12 14 2 18 13 17 2 19 15 18 1 20 16 19 2 21 17 19 1 22 18 20 2 23 18 21 1 24 20 22 1 25 21 23 2 26 22 24 2 27 22 25 1 28 23 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 28 1 33 5 29 1 34 5 30 1 35 11 31 1 36 11 32 1 37 11 33 1 38 13 34 1 39 15 35 1 40 16 36 1 41 17 37 1 42 19 38 1 43 20 39 1 44 21 40 1 45 23 41 1 46 26 42 1 47 27 43 1 48 28 44 1 @SUBSTRUCTURE 1 noname 1