@MOLECULE DB01453 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.6394 -1.0650 -2.4828 O.2 1 noname -0.2744 2 C1 -0.5042 -1.1685 -1.9853 C.2 1 noname 0.1334 3 N1 -0.7833 -0.4395 -0.8049 N.3 1 noname -0.1310 4 C2 -1.2913 -1.9351 -2.9866 C.3 1 noname 0.0189 5 C3 -0.0926 0.8001 -0.5908 C.2 1 noname -0.0207 6 C4 -1.7765 -0.7789 0.2306 C.3 1 noname 0.0245 7 C5 -2.6701 -2.5769 -2.7831 C.3 1 noname -0.0571 8 C6 0.3311 1.2832 0.7123 C.2 1 noname -0.0347 9 C7 0.1003 1.7040 -1.7186 C.2 1 noname -0.0347 10 C8 -2.1267 -2.2627 0.5579 C.3 1 noname -0.0237 11 C9 -2.9432 0.2679 0.3618 C.3 1 noname -0.0237 12 C10 0.9046 2.5860 0.8994 C.2 1 noname -0.0540 13 C11 0.6872 2.9891 -1.5647 C.2 1 noname -0.0540 14 C12 -3.6333 -2.6172 0.5471 C.3 1 noname -0.0002 15 C13 -4.1335 -0.2559 -0.4654 C.3 1 noname -0.0002 16 C14 1.0705 3.4105 -0.2547 C.2 1 noname -0.0613 17 N2 -4.6009 -1.6119 -0.0367 N.3 1 noname -0.3002 18 C15 -5.4964 -2.0718 -1.1345 C.3 1 noname 0.0286 19 C16 -6.3003 -3.3754 -0.9636 C.3 1 noname 0.0918 20 O2 -5.4545 -4.4725 -0.6739 O.3 1 noname -0.3869 21 C17 -7.0870 -3.7435 -2.1559 C.2 1 noname -0.0419 22 C18 -8.5072 -3.8044 -1.9556 C.2 1 noname -0.0487 23 C19 -6.4835 -4.1012 -3.4170 C.2 1 noname -0.0487 24 C20 -9.3526 -4.2187 -3.0361 C.2 1 noname -0.0583 25 C21 -7.3256 -4.5210 -4.4980 C.2 1 noname -0.0583 26 C22 -8.7456 -4.5711 -4.2899 C.2 1 noname -0.0610 27 H1 -1.4660 -1.1869 -3.7597 H 1 noname 0.0358 28 H2 -0.6381 -2.7842 -3.1875 H 1 noname 0.0358 29 H3 -1.0498 -0.6433 1.0316 H 1 noname 0.0477 30 H4 -2.8731 -2.6713 -1.7163 H 1 noname 0.0235 31 H5 -3.4339 -1.9507 -3.2442 H 1 noname 0.0235 32 H6 -2.6828 -3.5645 -3.2442 H 1 noname 0.0235 33 H7 0.2138 0.6418 1.5857 H 1 noname 0.0639 34 H8 -0.2078 1.4060 -2.7208 H 1 noname 0.0639 35 H9 -1.6877 -2.8512 -0.2477 H 1 noname 0.0296 36 H10 -1.8024 -2.4196 1.5866 H 1 noname 0.0296 37 H11 -3.2618 0.2751 1.4042 H 1 noname 0.0296 38 H12 -2.6105 1.1911 -0.1127 H 1 noname 0.0296 39 H13 1.2046 2.9380 1.8865 H 1 noname 0.0623 40 H14 0.8395 3.6350 -2.4294 H 1 noname 0.0623 41 H15 -3.7205 -3.4868 -0.1044 H 1 noname 0.0431 42 H16 -3.9199 -2.6912 1.5961 H 1 noname 0.0431 43 H17 -4.9689 0.4150 -0.2652 H 1 noname 0.0431 44 H18 -3.7696 -0.3840 -1.4849 H 1 noname 0.0431 45 H19 1.5074 4.4014 -0.1306 H 1 noname 0.0622 46 H20 -6.2427 -1.2811 -1.2104 H 1 noname 0.0461 47 H21 -4.8155 -2.2601 -1.9646 H 1 noname 0.0461 48 H22 -6.9787 -3.2485 -0.1200 H 1 noname 0.0665 49 H23 -5.3764 -4.5738 0.2776 H 1 noname 0.2109 50 H24 -8.9400 -3.5383 -0.9913 H 1 noname 0.0626 51 H25 -5.4028 -4.0547 -3.5516 H 1 noname 0.0626 52 H26 -10.4340 -4.2648 -2.9069 H 1 noname 0.0622 53 H27 -6.8942 -4.7970 -5.4602 H 1 noname 0.0622 54 H28 -9.3857 -4.8880 -5.1133 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 15 1 15 12 16 2 16 13 16 1 17 14 17 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 19 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 4 27 1 30 4 28 1 31 6 29 1 32 7 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 10 35 1 38 10 36 1 39 11 37 1 40 11 38 1 41 12 39 1 42 13 40 1 43 14 41 1 44 14 42 1 45 15 43 1 46 15 44 1 47 16 45 1 48 18 46 1 49 18 47 1 50 19 48 1 51 20 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 25 53 1 56 26 54 1 @SUBSTRUCTURE 1 noname 1