@MOLECULE 71587508 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 0.7347 1.2092 -6.5335 O.3 1 noname -0.3812 2 O2 0.2999 -2.0248 -3.6959 O.3 1 noname -0.2018 3 O3 2.4853 -2.8143 -3.9299 O.2 1 noname -0.2500 4 O4 -4.5803 -2.9691 -7.0271 O.3 1 noname -0.3786 5 N1 -2.9098 -4.3648 -4.9837 N.3 1 noname -0.2986 6 C1 2.1771 -0.4637 -4.5004 C.3 1 noname 0.0855 7 C2 1.1942 0.7206 -4.1017 C.3 1 noname -0.0103 8 C3 2.1421 -0.8810 -6.0220 C.3 1 noname -0.0103 9 C4 3.5621 -0.2116 -3.9067 C.2 1 noname -0.0479 10 C5 0.1556 1.0952 -5.1991 C.3 1 noname 0.0480 11 C6 1.7302 0.2456 -6.9987 C.3 1 noname 0.0480 12 C7 1.6874 -1.8567 -4.0248 C.2 1 noname 0.1464 13 C8 0.0849 -3.2039 -2.8861 C.3 1 noname 0.0657 14 C9 -1.3210 -3.7432 -3.0874 C.3 1 noname -0.0135 15 C10 -1.5506 -4.0078 -4.5805 C.3 1 noname 0.0009 16 C11 3.8733 -0.4911 -2.5113 C.2 1 noname -0.0527 17 C12 4.6330 0.2819 -4.7469 C.2 1 noname -0.0527 18 C13 -2.7100 -4.6272 -6.4552 C.3 1 noname 0.0219 19 C14 -3.9657 -3.3364 -4.6033 C.3 1 noname 0.0219 20 C15 0.1148 -2.8616 -1.3885 C.3 1 noname -0.0380 21 C16 -5.0776 -3.1019 -5.6560 C.3 1 noname 0.0595 22 C17 -3.3285 -3.5989 -7.4526 C.3 1 noname 0.0595 23 C18 5.1999 -0.3646 -1.9971 C.2 1 noname -0.0594 24 C19 5.9663 0.4144 -4.2617 C.2 1 noname -0.0594 25 C20 6.2194 0.0694 -2.8982 C.2 1 noname -0.0613 26 H1 1.4758 -1.7341 -6.1495 H 1 noname 0.0304 27 H2 3.1193 -1.2677 -6.3110 H 1 noname 0.0304 28 H3 0.6722 0.4648 -3.1796 H 1 noname 0.0304 29 H4 1.8228 1.6012 -3.9699 H 1 noname 0.0304 30 H5 1.3993 -0.1928 -7.9402 H 1 noname 0.0566 31 H6 2.6164 0.8399 -7.2213 H 1 noname 0.0566 32 H7 -0.6431 0.3536 -5.2117 H 1 noname 0.0566 33 H8 -0.3441 2.0265 -4.9324 H 1 noname 0.0566 34 H9 0.7699 -4.0460 -3.0832 H 1 noname 0.0607 35 H10 -2.0456 -3.0102 -2.7327 H 1 noname 0.0306 36 H11 -1.4847 -4.6503 -2.5057 H 1 noname 0.0306 37 H12 -1.2146 -3.1466 -5.1580 H 1 noname 0.0431 38 H13 -0.8750 -4.8019 -4.8985 H 1 noname 0.0431 39 H14 3.1240 -0.7851 -1.8848 H 1 noname 0.0625 40 H15 4.4276 0.5417 -5.7116 H 1 noname 0.0625 41 H16 -3.0670 -5.6282 -6.6975 H 1 noname 0.0454 42 H17 -1.6387 -4.6532 -6.6545 H 1 noname 0.0454 43 H18 -4.4189 -3.6158 -3.6522 H 1 noname 0.0454 44 H19 -3.4297 -2.3948 -4.4837 H 1 noname 0.0454 45 H20 -0.0497 -3.7676 -0.8053 H 1 noname 0.0257 46 H21 -0.6698 -2.1385 -1.1654 H 1 noname 0.0257 47 H22 1.0849 -2.4357 -1.1324 H 1 noname 0.0257 48 H23 -3.4726 -4.0749 -8.4225 H 1 noname 0.0579 49 H24 -2.6034 -2.7880 -7.5214 H 1 noname 0.0579 50 H25 -5.8002 -3.9166 -5.6089 H 1 noname 0.0579 51 H26 -5.6546 -2.2168 -5.3883 H 1 noname 0.0579 52 H27 5.4114 -0.5764 -1.0220 H 1 noname 0.0622 53 H28 6.7164 0.7452 -4.8686 H 1 noname 0.0622 54 H29 7.1762 0.1363 -2.5512 H 1 noname 0.0622 @BOND 1 1 10 1 2 1 11 1 3 2 12 1 4 2 13 1 5 3 12 2 6 4 21 1 7 4 22 1 8 5 15 1 9 5 18 1 10 5 19 1 11 6 7 1 12 6 8 1 13 6 9 1 14 6 12 1 15 7 10 1 16 7 28 1 17 7 29 1 18 8 11 1 19 8 26 1 20 8 27 1 21 9 16 2 22 9 17 1 23 10 32 1 24 10 33 1 25 11 30 1 26 11 31 1 27 13 14 1 28 13 20 1 29 13 34 1 30 14 15 1 31 14 35 1 32 14 36 1 33 15 37 1 34 15 38 1 35 16 23 1 36 16 39 1 37 17 24 2 38 17 40 1 39 18 22 1 40 18 41 1 41 18 42 1 42 19 21 1 43 19 43 1 44 19 44 1 45 20 45 1 46 20 46 1 47 20 47 1 48 21 50 1 49 21 51 1 50 22 48 1 51 22 49 1 52 23 25 2 53 23 52 1 54 24 25 1 55 24 53 1 56 25 54 1 @SUBSTRUCTURE 1 noname 1