@MOLECULE 50332089 39 42 1 SMALL USER_CHARGES @ATOM 1 S1 4.7252 -4.7801 2.2722 S.3 1 noname -0.1560 2 C1 4.0288 -3.1894 2.0125 C.2 1 noname 0.1074 3 C2 5.0693 -4.6638 3.9939 C.2 1 noname 0.0740 4 N1 3.5137 -2.7861 0.8190 N.3 1 noname -0.1061 5 C3 4.2032 -2.5887 3.2829 C.2 1 noname 0.0868 6 N2 4.6704 -3.4061 4.2729 N.2 1 noname -0.1894 7 C4 2.8859 -1.5311 0.6497 C.2 1 noname 0.1363 8 C5 4.1675 -1.2157 3.5984 C.2 1 noname 0.0235 9 O1 3.0200 -0.6582 1.5344 O.2 1 noname -0.2737 10 C6 2.0461 -1.2142 -0.5900 C.3 1 noname 0.0473 11 N3 4.1223 -0.6968 4.8344 N.2 1 noname -0.1749 12 N4 4.3761 -0.2287 2.7136 N.3 1 noname 0.0360 13 C7 1.6777 0.2178 -0.4561 C.2 1 noname -0.0327 14 C8 4.3957 0.6093 4.6462 C.2 1 noname 0.0813 15 N5 4.5419 0.8816 3.3376 N.2 1 noname -0.2466 16 C9 4.4084 -0.3863 1.3129 C.3 1 noname -0.0206 17 C10 0.6597 0.7846 0.4078 C.2 1 noname -0.0103 18 C11 2.4413 1.0636 -1.3055 C.2 1 noname -0.0464 19 C12 0.4501 2.2254 0.3366 C.2 1 noname -0.0095 20 C13 -0.1360 -0.0114 1.2942 C.2 1 noname -0.0128 21 C14 2.2298 2.4589 -1.3356 C.2 1 noname -0.0531 22 C15 -0.5526 2.8437 1.1274 C.2 1 noname 0.0053 23 C16 1.2328 3.0376 -0.5158 C.2 1 noname -0.0347 24 C17 -1.1162 0.6568 2.0716 C.2 1 noname -0.0034 25 N6 -1.2736 2.0165 1.9486 N.2 1 noname -0.2542 26 H1 5.4775 -5.2909 4.7865 H 1 noname 0.0959 27 H2 3.5988 -3.4296 0.0452 H 1 noname 0.1379 28 H3 2.6884 -1.3011 -1.4664 H 1 noname 0.0411 29 H4 1.1232 -1.7912 -0.5314 H 1 noname 0.0411 30 H5 4.4863 1.3459 5.4445 H 1 noname 0.1079 31 H6 4.4141 -1.4482 1.0668 H 1 noname 0.0454 32 H7 3.5283 0.0837 0.8739 H 1 noname 0.0454 33 H8 5.3078 0.0837 0.9150 H 1 noname 0.0454 34 H9 3.2076 0.6318 -1.9493 H 1 noname 0.0625 35 H10 -0.0001 -1.0899 1.3744 H 1 noname 0.0645 36 H11 2.8342 3.0874 -1.9897 H 1 noname 0.0622 37 H12 -0.7610 3.9134 1.1049 H 1 noname 0.0845 38 H13 1.0668 4.1146 -0.5410 H 1 noname 0.0629 39 H14 -1.7558 0.1192 2.7716 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 8 1 8 5 6 1 9 7 9 2 10 7 10 1 11 8 11 2 12 8 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 12 16 1 17 13 17 1 18 13 18 2 19 14 15 2 20 17 19 1 21 17 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 20 24 1 26 21 23 2 27 22 25 1 28 24 25 2 29 3 26 1 30 4 27 1 31 10 28 1 32 10 29 1 33 14 30 1 34 16 31 1 35 16 32 1 36 16 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 22 37 1 41 23 38 1 42 24 39 1 @SUBSTRUCTURE 1 noname 1