@MOLECULE 50119613 42 46 1 SMALL USER_CHARGES @ATOM 1 N1 3.1911 -0.4435 -1.6712 N.2 1 noname -0.2177 2 C1 3.7948 -1.2160 -2.6246 C.2 1 noname 0.0978 3 C2 1.9301 -0.7608 -1.2131 C.2 1 noname 0.0895 4 N2 3.1241 -2.3059 -3.1118 N.2 1 noname -0.2317 5 N3 5.0201 -0.9119 -3.0738 N.3 1 noname -0.0770 6 N4 1.2719 -1.8442 -1.7433 N.2 1 noname -0.2389 7 C3 1.2935 0.0041 -0.1882 C.2 1 noname -0.0989 8 C4 1.8624 -2.6257 -2.6941 C.2 1 noname 0.0700 9 N5 0.0331 -0.1057 0.3033 N.3 1 noname -0.1018 10 C5 1.8558 1.0925 0.4977 C.2 1 noname 0.0711 11 C6 1.1616 -3.7782 -3.2529 C.3 1 noname 0.0698 12 C7 -0.1163 0.8715 1.2610 C.2 1 noname 0.0204 13 C8 -0.9923 -0.9807 -0.0266 C.2 1 noname -0.0775 14 N6 1.0091 1.5644 1.4191 N.2 1 noname -0.1926 15 N7 2.9528 1.7954 0.1114 N.3 1 noname 0.0196 16 C9 -1.3381 1.1029 1.9448 C.2 1 noname 0.0102 17 C10 -2.2298 -0.8466 0.6651 C.2 1 noname -0.0396 18 C11 2.8857 3.0819 -0.4003 C.2 1 noname 0.0024 19 C12 -2.3895 0.1937 1.6288 C.2 1 noname -0.0015 20 C13 4.0654 3.8020 -0.7442 C.2 1 noname 0.0046 21 C14 1.6377 3.7552 -0.6262 C.2 1 noname -0.0394 22 C15 4.0086 5.1186 -1.2267 C.2 1 noname -0.0589 23 C16 5.4154 3.4946 -0.7135 C.2 1 noname 0.0272 24 C17 1.5821 5.0843 -1.1096 C.2 1 noname -0.0465 25 N8 5.2507 5.5525 -1.4658 N.3 1 noname -0.0263 26 C18 2.7763 5.7913 -1.4103 C.2 1 noname -0.0483 27 N9 6.0646 4.5884 -1.1618 N.2 1 noname -0.3147 28 H1 5.6925 -1.6463 -3.2430 H 1 noname 0.1273 29 H2 5.2712 0.0516 -3.2430 H 1 noname 0.1273 30 H3 0.7828 -4.4011 -2.4425 H 1 noname 0.0312 31 H4 0.3289 -3.4346 -3.8667 H 1 noname 0.0312 32 H5 1.8498 -4.3594 -3.8667 H 1 noname 0.0312 33 H6 -0.8330 -1.7384 -0.7937 H 1 noname 0.0796 34 H7 3.8515 1.3448 0.2083 H 1 noname 0.1358 35 H8 -1.4599 1.9174 2.6588 H 1 noname 0.0659 36 H9 -3.0490 -1.5353 0.4584 H 1 noname 0.0636 37 H10 -3.3463 0.2972 2.1405 H 1 noname 0.0624 38 H11 0.6993 3.2391 -0.4237 H 1 noname 0.0639 39 H12 5.8817 2.5624 -0.3947 H 1 noname 0.0863 40 H13 0.6146 5.5658 -1.2511 H 1 noname 0.0623 41 H14 5.5281 6.4578 -1.8174 H 1 noname 0.1754 42 H15 2.7479 6.8194 -1.7711 H 1 noname 0.0643 @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 20 23 1 26 21 24 2 27 22 25 1 28 22 26 2 29 23 27 2 30 24 26 1 31 25 27 1 32 5 28 1 33 5 29 1 34 11 30 1 35 11 31 1 36 11 32 1 37 13 33 1 38 15 34 1 39 16 35 1 40 17 36 1 41 19 37 1 42 21 38 1 43 23 39 1 44 24 40 1 45 25 41 1 46 26 42 1 @SUBSTRUCTURE 1 noname 1