@MOLECULE DB02026 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 6.4661 -6.5177 -0.2848 O.2 1 noname -0.2962 2 C1 7.2350 -5.7072 0.2760 C.2 1 noname 0.0077 3 N1 7.4624 -5.8011 1.5932 N.3 1 noname -0.0694 4 C2 7.8540 -4.7086 -0.4667 C.2 1 noname -0.0437 5 C3 6.4631 -6.3125 2.4465 C.3 1 noname 0.1007 6 C4 7.6181 -4.6112 -1.8331 C.2 1 noname -0.0192 7 C5 8.7089 -3.8074 0.1569 C.2 1 noname -0.0192 8 C6 5.2121 -5.4370 2.3489 C.2 1 noname 0.1440 9 C7 6.9512 -6.3121 3.8225 C.3 1 noname -0.0184 10 C8 8.2371 -3.6126 -2.5758 C.2 1 noname -0.0519 11 C9 9.3280 -2.8087 -0.5858 C.2 1 noname -0.0519 12 O2 4.1294 -5.9340 1.9706 O.2 1 noname -0.2494 13 O3 5.2777 -4.1277 2.6713 O.3 1 noname -0.2138 14 C10 8.2022 -7.1876 3.9201 C.3 1 noname 0.0355 15 C11 9.0920 -2.7113 -1.9521 C.2 1 noname -0.0158 16 C12 8.6903 -7.1872 5.2961 C.2 1 noname 0.1348 17 N2 9.6888 -1.7486 -2.6681 N.3 1 noname -0.1315 18 O4 9.7100 -7.8442 5.5977 O.2 1 noname -0.2559 19 O5 8.0402 -6.4774 6.2427 O.3 1 noname -0.2189 20 C13 9.2958 -1.8548 -4.0181 C.3 1 noname 0.0307 21 C14 11.0883 -1.8915 -2.5734 C.3 1 noname -0.0081 22 C15 9.9460 -0.8059 -4.7982 C.2 1 noname 0.0320 23 C16 9.8404 0.5717 -4.6322 C.2 1 noname -0.0065 24 C17 10.8176 -0.9573 -5.8836 C.2 1 noname 0.0562 25 C18 9.0340 1.3627 -3.7770 C.2 1 noname 0.0563 26 C19 10.6519 1.2127 -5.5740 C.2 1 noname 0.1276 27 O6 11.2513 0.2538 -6.3312 O.3 1 noname -0.3229 28 N3 9.0891 2.7185 -3.9602 N.2 1 noname -0.2481 29 N4 8.2560 0.8113 -2.8356 N.3 1 noname -0.1101 30 N5 10.6995 2.5812 -5.6817 N.2 1 noname -0.2210 31 C20 9.8944 3.3548 -4.8840 C.2 1 noname 0.0916 32 N6 9.8898 4.6899 -4.9983 N.3 1 noname -0.0781 33 H1 8.3626 -5.4948 1.9337 H 1 noname 0.1322 34 H2 6.2878 -7.3411 2.1313 H 1 noname 0.0578 35 H3 6.9476 -5.3179 -2.3221 H 1 noname 0.0631 36 H4 8.8939 -3.8837 1.2284 H 1 noname 0.0631 37 H5 7.2504 -5.2856 4.0342 H 1 noname 0.0293 38 H6 6.1705 -6.7860 4.4176 H 1 noname 0.0293 39 H7 8.0521 -3.5362 -3.6473 H 1 noname 0.0639 40 H8 9.9984 -2.1020 -0.0967 H 1 noname 0.0639 41 H9 5.2824 -4.0333 3.6267 H 1 noname 0.2213 42 H10 7.9029 -8.2141 3.7085 H 1 noname 0.0373 43 H11 8.9828 -6.7138 3.3250 H 1 noname 0.0373 44 H12 8.3147 -6.7772 7.1124 H 1 noname 0.2213 45 H13 9.6817 -2.8106 -4.3724 H 1 noname 0.0486 46 H14 8.2238 -1.6586 -4.0385 H 1 noname 0.0486 47 H15 11.3803 -1.9213 -1.5237 H 1 noname 0.0398 48 H16 11.3929 -2.8172 -3.0617 H 1 noname 0.0398 49 H17 11.5737 -1.0465 -3.0617 H 1 noname 0.0398 50 H18 11.1223 -1.9051 -6.3273 H 1 noname 0.0905 51 H19 7.4570 1.3171 -2.4808 H 1 noname 0.1258 52 H20 8.4686 -0.1101 -2.4808 H 1 noname 0.1258 53 H21 10.7627 5.1961 -5.0413 H 1 noname 0.1273 54 H22 9.0134 5.1901 -5.0413 H 1 noname 0.1273 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 2 12 8 13 1 13 9 14 1 14 10 15 2 15 11 15 1 16 14 16 1 17 15 17 1 18 16 18 2 19 16 19 1 20 17 20 1 21 17 21 1 22 20 22 1 23 22 23 1 24 22 24 2 25 23 25 2 26 23 26 1 27 24 27 1 28 25 28 1 29 25 29 1 30 26 30 2 31 26 27 1 32 28 31 2 33 30 31 1 34 31 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 7 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 51 21 49 1 52 24 50 1 53 29 51 1 54 29 52 1 55 32 53 1 56 32 54 1 @SUBSTRUCTURE 1 noname 1