@MOLECULE 50119611 44 48 1 SMALL USER_CHARGES @ATOM 1 N1 3.1920 -0.4209 -1.6738 N.2 1 noname -0.2177 2 C1 3.7846 -1.2099 -2.6047 C.2 1 noname 0.0978 3 C2 1.9287 -0.7301 -1.2219 C.2 1 noname 0.0895 4 N2 3.0894 -2.2853 -3.0677 N.2 1 noname -0.2317 5 N3 5.0173 -0.9391 -3.0551 N.3 1 noname -0.0770 6 N4 1.2596 -1.8133 -1.7293 N.2 1 noname -0.2389 7 C3 1.3153 0.0213 -0.1958 C.2 1 noname -0.0995 8 C4 1.8372 -2.6123 -2.6581 C.2 1 noname 0.0700 9 N5 0.0386 -0.0695 0.2736 N.3 1 noname -0.1021 10 C5 1.8751 1.1118 0.4703 C.2 1 noname 0.0711 11 C6 1.1414 -3.7774 -3.1965 C.3 1 noname 0.0698 12 C7 -0.1191 0.9281 1.2178 C.2 1 noname 0.0203 13 C8 -0.9603 -0.9721 -0.0457 C.2 1 noname -0.0775 14 N6 1.0117 1.6086 1.3764 N.2 1 noname -0.1927 15 N7 2.9891 1.7871 0.0891 N.3 1 noname 0.0144 16 C9 -1.3330 1.1275 1.9304 C.2 1 noname 0.0102 17 C10 -2.1951 -0.8665 0.6563 C.2 1 noname -0.0396 18 C11 2.9036 3.0609 -0.4047 C.2 1 noname -0.0193 19 C12 -2.3538 0.1804 1.6178 C.2 1 noname -0.0016 20 C13 4.1263 3.7319 -0.7179 C.2 1 noname -0.0226 21 C14 1.6399 3.7105 -0.6035 C.2 1 noname -0.0394 22 C15 4.0069 5.0513 -1.2052 C.2 1 noname -0.0126 23 C16 1.4982 5.0194 -1.0645 C.2 1 noname -0.0383 24 C17 2.6975 5.6762 -1.3577 C.2 1 noname -0.0280 25 C18 5.1545 5.7978 -1.5562 C.2 1 noname -0.0079 26 C19 2.5021 6.9945 -1.8343 C.2 1 noname -0.0202 27 N8 4.9009 7.0615 -2.0102 N.2 1 noname -0.2605 28 C20 3.6866 7.6804 -2.1644 C.2 1 noname -0.0171 29 H1 5.6695 -1.6913 -3.2249 H 1 noname 0.1273 30 H2 5.2941 0.0173 -3.2249 H 1 noname 0.1273 31 H3 0.7740 -4.3928 -2.3753 H 1 noname 0.0312 32 H4 0.3013 -3.4484 -3.8081 H 1 noname 0.0312 33 H5 1.8295 -4.3610 -3.8081 H 1 noname 0.0312 34 H6 -0.7835 -1.7277 -0.8111 H 1 noname 0.0796 35 H7 3.8897 1.3378 0.1735 H 1 noname 0.1358 36 H8 -1.4687 1.9336 2.6514 H 1 noname 0.0659 37 H9 -3.0023 -1.5727 0.4615 H 1 noname 0.0636 38 H10 -3.3062 0.2611 2.1419 H 1 noname 0.0624 39 H11 5.1012 3.2609 -0.5916 H 1 noname 0.0646 40 H12 0.7187 3.1691 -0.3881 H 1 noname 0.0639 41 H13 0.5240 5.4930 -1.1865 H 1 noname 0.0629 42 H14 6.1747 5.4212 -1.4811 H 1 noname 0.0845 43 H15 1.5158 7.4464 -1.9390 H 1 noname 0.0645 44 H16 3.6634 8.7021 -2.5435 H 1 noname 0.0839 @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 1 27 22 25 2 28 23 24 1 29 24 26 2 30 25 27 1 31 26 28 1 32 27 28 2 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 25 42 1 47 26 43 1 48 28 44 1 @SUBSTRUCTURE 1 noname 1