@MOLECULE DB03866 58 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1561 6.3508 6.3251 O.2 1 noname -0.2559 2 C1 -0.6799 6.3377 5.1695 C.2 1 noname 0.1348 3 O2 -0.5396 7.4922 4.4840 O.3 1 noname -0.2189 4 C2 -0.2753 5.0737 4.5609 C.3 1 noname 0.0337 5 C3 0.2698 5.3357 3.1555 C.3 1 noname -0.0405 6 C4 0.6937 4.0111 2.5178 C.3 1 noname -0.0345 7 C5 1.2032 4.2559 1.2043 C.2 1 noname -0.0883 8 C6 1.6335 3.2424 0.4583 C.2 1 noname -0.0882 9 C7 1.5867 1.9078 0.9698 C.3 1 noname -0.0289 10 C8 2.1362 0.9398 -0.0799 C.3 1 noname 0.0006 11 C9 2.0856 -0.5007 0.4722 C.3 1 noname 0.0121 12 C10 1.1259 0.8107 -1.2396 C.3 1 noname 0.0994 13 C11 3.3904 -1.0822 0.4069 C.2 1 noname -0.0715 14 C12 1.1713 -1.1667 -0.5817 C.3 1 noname 0.1022 15 O3 -0.2087 0.5445 -0.7375 O.3 1 noname -0.2324 16 C13 1.5519 -0.5016 -1.8927 C.3 1 noname 0.0070 17 C14 3.9904 -1.4962 1.5194 C.2 1 noname -0.0645 18 O4 -0.1995 -0.7616 -0.4266 O.3 1 noname -0.2322 19 C15 5.2952 -2.0777 1.4541 C.3 1 noname 0.1109 20 O5 6.1975 -1.3043 2.2313 O.3 1 noname -0.2375 21 C16 5.7691 -2.1053 -0.0004 C.3 1 noname -0.0199 22 O6 5.7917 -1.2807 3.4767 O.3 1 noname -0.2453 23 C17 7.1651 -2.7275 -0.0702 C.3 1 noname -0.0504 24 C18 7.6390 -2.7551 -1.5247 C.3 1 noname -0.0534 25 C19 9.0350 -3.3773 -1.5945 C.3 1 noname -0.0561 26 C20 9.5089 -3.4049 -3.0490 C.3 1 noname -0.0654 27 H1 -0.4509 8.2221 5.1013 H 1 noname 0.2213 28 H2 0.5480 4.6983 5.1687 H 1 noname 0.0372 29 H3 -1.1874 4.4861 4.4560 H 1 noname 0.0372 30 H4 -0.5605 5.7190 2.5624 H 1 noname 0.0275 31 H5 1.1748 5.9312 3.2750 H 1 noname 0.0275 32 H6 1.5341 3.6173 3.0894 H 1 noname 0.0310 33 H7 -0.2013 3.4050 2.3768 H 1 noname 0.0310 34 H8 1.2656 5.2479 0.7569 H 1 noname 0.0572 35 H9 2.0096 3.4955 -0.5329 H 1 noname 0.0572 36 H10 2.2644 1.8972 1.8234 H 1 noname 0.0313 37 H11 0.5291 1.6849 1.1108 H 1 noname 0.0313 38 H12 3.1251 1.3092 -0.3514 H 1 noname 0.0340 39 H13 1.8093 -0.6216 1.5196 H 1 noname 0.0377 40 H14 1.0632 1.7039 -1.8611 H 1 noname 0.0641 41 H15 3.9461 -1.2143 -0.5215 H 1 noname 0.0577 42 H16 1.2188 -2.2538 -0.5179 H 1 noname 0.0644 43 H17 0.8708 -0.7870 -2.6944 H 1 noname 0.0322 44 H18 2.6292 -0.5341 -2.0555 H 1 noname 0.0322 45 H19 3.4347 -1.3642 2.4478 H 1 noname 0.0600 46 H20 5.2420 -3.0664 1.9100 H 1 noname 0.0682 47 H21 5.0984 -2.7762 -0.5372 H 1 noname 0.0297 48 H22 5.8708 -1.0676 -0.3179 H 1 noname 0.0297 49 H23 5.6875 -2.1799 3.7964 H 1 noname 0.2547 50 H24 7.8358 -2.0566 0.4666 H 1 noname 0.0267 51 H25 7.0633 -3.7653 0.2473 H 1 noname 0.0267 52 H26 6.9683 -3.4260 -2.0615 H 1 noname 0.0266 53 H27 7.7408 -1.7173 -1.8422 H 1 noname 0.0266 54 H28 9.7057 -2.7064 -1.0577 H 1 noname 0.0264 55 H29 8.9333 -4.4150 -1.2770 H 1 noname 0.0264 56 H30 9.6157 -4.4389 -3.3768 H 1 noname 0.0230 57 H31 8.7781 -2.8977 -3.6789 H 1 noname 0.0230 58 H32 10.4705 -2.8977 -3.1275 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 10 9 1 10 10 11 1 11 10 12 1 12 11 13 1 13 11 14 1 14 12 15 1 15 12 16 1 16 13 17 2 17 14 18 1 18 14 16 1 19 15 18 1 20 17 19 1 21 19 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 23 24 1 26 24 25 1 27 25 26 1 28 3 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 5 31 1 33 6 32 1 34 6 33 1 35 7 34 1 36 8 35 1 37 9 36 1 38 9 37 1 39 10 38 1 40 11 39 1 41 12 40 1 42 13 41 1 43 14 42 1 44 16 43 1 45 16 44 1 46 17 45 1 47 19 46 1 48 21 47 1 49 21 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 25 55 1 57 26 56 1 58 26 57 1 59 26 58 1 @SUBSTRUCTURE 1 noname 1