@MOLECULE DB01062 57 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5788 -0.5766 0.3656 O.2 1 noname -0.2395 2 C1 -1.1322 -1.4615 1.0535 C.2 1 noname 0.1628 3 O2 -2.3436 -1.2305 1.6028 O.3 1 noname -0.1872 4 C2 -0.4165 -2.8456 1.2793 C.3 1 noname 0.1779 5 C3 -3.2594 -0.3559 0.9604 C.3 1 noname 0.1172 6 O3 0.7794 -2.3779 1.9295 O.3 1 noname -0.3745 7 C4 -0.0922 -3.5565 -0.0303 C.2 1 noname -0.0368 8 C5 -1.1982 -3.7897 2.2977 C.3 1 noname 0.0016 9 C6 -4.4045 -0.2792 1.6937 C.1 1 noname -0.0769 10 C7 -1.0495 -3.6451 -1.1175 C.2 1 noname -0.0453 11 C8 1.1824 -4.2257 -0.1810 C.2 1 noname -0.0453 12 C9 -0.6069 -5.2561 2.4821 C.3 1 noname -0.0468 13 C10 -1.5295 -3.1210 3.6873 C.3 1 noname -0.0468 14 C11 -5.4084 -0.2119 2.3366 C.1 1 noname -0.0807 15 C12 -0.7485 -4.3399 -2.3226 C.2 1 noname -0.0574 16 C13 1.4987 -4.9424 -1.3721 C.2 1 noname -0.0574 17 C14 -0.5285 -5.8942 3.9130 C.3 1 noname -0.0529 18 C15 -0.4569 -3.3609 4.7920 C.3 1 noname -0.0529 19 C16 -6.5536 -0.1352 3.0699 C.3 1 noname 0.0603 20 C17 0.5274 -4.9792 -2.4193 C.2 1 noname -0.0608 21 C18 -0.1946 -4.8821 5.0577 C.3 1 noname -0.0533 22 N1 -6.5436 -1.1734 4.0992 N.3 1 noname -0.2928 23 C19 -7.7728 -1.0911 4.8864 C.3 1 noname -0.0037 24 C20 -5.3896 -0.9796 4.9758 C.3 1 noname -0.0037 25 C21 -8.9804 -1.2939 3.9691 C.3 1 noname -0.0524 26 C22 -5.3792 -2.0661 6.0529 C.3 1 noname -0.0524 27 H1 -2.8240 0.6433 0.9759 H 1 noname 0.0714 28 H2 -3.5391 -0.8138 0.0116 H 1 noname 0.0714 29 H3 0.6644 -2.4229 2.8816 H 1 noname 0.2120 30 H4 -2.1526 -3.9239 1.7886 H 1 noname 0.0341 31 H5 -2.0280 -3.1736 -1.0258 H 1 noname 0.0626 32 H6 1.9205 -4.1891 0.6202 H 1 noname 0.0626 33 H7 -1.2941 -5.9042 1.9382 H 1 noname 0.0271 34 H8 0.4338 -5.1786 2.1671 H 1 noname 0.0271 35 H9 -1.5281 -2.0456 3.5097 H 1 noname 0.0271 36 H10 -2.4329 -3.6127 4.0481 H 1 noname 0.0271 37 H11 -1.4679 -4.3809 -3.1404 H 1 noname 0.0622 38 H12 2.4578 -5.4490 -1.4792 H 1 noname 0.0622 39 H13 -1.5320 -6.2609 4.1286 H 1 noname 0.0267 40 H14 0.3106 -6.5892 3.8813 H 1 noname 0.0267 41 H15 0.4755 -2.9558 4.3986 H 1 noname 0.0267 42 H16 -0.8795 -2.9599 5.7133 H 1 noname 0.0267 43 H17 -6.5167 0.8334 3.5686 H 1 noname 0.0570 44 H18 -7.3617 -0.3593 2.3737 H 1 noname 0.0570 45 H19 0.7710 -5.5197 -3.3340 H 1 noname 0.0622 46 H20 -0.8700 -5.1463 5.8714 H 1 noname 0.0266 47 H21 0.8836 -4.9617 5.1967 H 1 noname 0.0266 48 H22 -7.7420 -1.9313 5.5800 H 1 noname 0.0428 49 H23 -7.8173 -0.0709 5.2678 H 1 noname 0.0428 50 H24 -4.5093 -1.1281 4.3504 H 1 noname 0.0428 51 H25 -5.5488 -0.0236 5.4746 H 1 noname 0.0428 52 H26 -9.8748 -1.4442 4.5738 H 1 noname 0.0243 53 H27 -9.1108 -0.4134 3.3400 H 1 noname 0.0243 54 H28 -8.8159 -2.1687 3.3400 H 1 noname 0.0243 55 H29 -5.3837 -1.6006 7.0385 H 1 noname 0.0243 56 H30 -6.2632 -2.6944 5.9438 H 1 noname 0.0243 57 H31 -4.4833 -2.6773 5.9438 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 3 14 10 15 1 15 11 16 2 16 12 17 1 17 13 18 1 18 14 19 1 19 15 20 2 20 16 20 1 21 17 21 1 22 18 21 1 23 19 22 1 24 22 23 1 25 22 24 1 26 23 25 1 27 24 26 1 28 5 27 1 29 5 28 1 30 6 29 1 31 8 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 18 42 1 44 19 43 1 45 19 44 1 46 20 45 1 47 21 46 1 48 21 47 1 49 23 48 1 50 23 49 1 51 24 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @SUBSTRUCTURE 1 noname 1