@MOLECULE DB00899 55 56 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9217 -0.2440 1.9825 O.2 1 noname -0.2465 2 C1 -2.1417 -0.6553 0.8183 C.2 1 noname 0.1502 3 O2 -3.3192 -0.3066 0.1976 O.3 1 noname -0.2034 4 C2 -1.0787 -1.4986 0.1245 C.3 1 noname 0.1210 5 C3 -4.4591 0.3974 0.7407 C.3 1 noname 0.0454 6 N1 0.2889 -0.9029 0.1847 N.3 1 noname -0.1250 7 C4 -1.3601 -2.8471 0.9071 C.3 1 noname -0.0113 8 C5 -1.4069 -1.6040 -1.4146 C.3 1 noname -0.0113 9 C6 0.5208 0.4421 -0.2938 C.2 1 noname -0.0200 10 C7 1.4349 -1.5915 0.6908 C.2 1 noname 0.1364 11 C8 -2.2734 -3.8776 0.1448 C.3 1 noname 0.0005 12 C9 -1.2628 -3.0188 -2.0335 C.3 1 noname 0.0005 13 C10 -0.4368 1.5282 -0.1346 C.2 1 noname -0.0334 14 C11 1.7179 0.7321 -1.0530 C.2 1 noname -0.0334 15 O3 2.2759 -0.9220 1.3359 O.2 1 noname -0.2736 16 C12 1.9246 -3.0046 0.7706 C.3 1 noname 0.0190 17 N2 -2.0635 -4.0654 -1.3330 N.3 1 noname -0.3025 18 C13 -0.2404 2.8227 -0.6937 C.2 1 noname -0.0536 19 C14 1.9655 2.0153 -1.6118 C.2 1 noname -0.0536 20 C15 1.3548 -4.2844 0.1550 C.3 1 noname -0.0571 21 C16 -1.3658 -5.3335 -1.6681 C.3 1 noname 0.0075 22 C17 0.9783 3.0277 -1.4184 C.2 1 noname -0.0602 23 C18 -2.0460 -6.6748 -1.3014 C.3 1 noname 0.0464 24 C19 -1.3069 -7.9016 -1.6540 C.2 1 noname 0.1396 25 O4 -1.8237 -8.9753 -1.2621 O.2 1 noname -0.2541 26 O5 -0.1309 -7.8778 -2.3695 O.3 1 noname -0.2092 27 C20 0.6309 -8.9990 -2.8277 C.3 1 noname 0.0453 28 H1 -4.4171 0.3715 1.8296 H 1 noname 0.0536 29 H2 -4.4422 1.4330 0.4011 H 1 noname 0.0536 30 H3 -5.3775 -0.0814 0.4011 H 1 noname 0.0536 31 H4 -0.3918 -3.3369 1.0096 H 1 noname 0.0304 32 H5 -1.9231 -2.5612 1.7956 H 1 noname 0.0304 33 H6 -2.4645 -1.3580 -1.5100 H 1 noname 0.0304 34 H7 -0.6579 -0.9946 -1.9202 H 1 noname 0.0304 35 H8 -2.0362 -4.8537 0.5681 H 1 noname 0.0431 36 H9 -3.2875 -3.4844 0.2162 H 1 noname 0.0431 37 H10 -1.6836 -2.9636 -3.0375 H 1 noname 0.0431 38 H11 -0.2233 -3.3152 -1.8938 H 1 noname 0.0431 39 H12 -1.3515 1.3631 0.4348 H 1 noname 0.0639 40 H13 2.4632 -0.0476 -1.2102 H 1 noname 0.0639 41 H14 2.9022 -2.9235 0.2955 H 1 noname 0.0358 42 H15 1.8531 -3.1997 1.8407 H 1 noname 0.0358 43 H16 -0.9816 3.6127 -0.5735 H 1 noname 0.0623 44 H17 2.8805 2.2159 -2.1692 H 1 noname 0.0623 45 H18 1.0513 -4.9660 0.9496 H 1 noname 0.0235 46 H19 0.4905 -4.0374 -0.4616 H 1 noname 0.0235 47 H20 2.1166 -4.7614 -0.4616 H 1 noname 0.0235 48 H21 -1.3086 -5.3207 -2.7566 H 1 noname 0.0436 49 H22 -0.4528 -5.2947 -1.0739 H 1 noname 0.0436 50 H23 1.1654 4.0119 -1.8480 H 1 noname 0.0622 51 H24 -2.1052 -6.6995 -0.2133 H 1 noname 0.0386 52 H25 -2.9566 -6.7284 -1.8981 H 1 noname 0.0386 53 H26 1.0093 -9.5558 -1.9705 H 1 noname 0.0536 54 H27 -0.0043 -9.6477 -3.4308 H 1 noname 0.0536 55 H28 1.4680 -8.6474 -3.4308 H 1 noname 0.0536 @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 6 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 2 13 9 14 1 14 10 15 2 15 10 16 1 16 11 17 1 17 12 17 1 18 13 18 1 19 14 19 2 20 16 20 1 21 17 21 1 22 18 22 2 23 19 22 1 24 21 23 1 25 23 24 1 26 24 25 2 27 24 26 1 28 26 27 1 29 5 28 1 30 5 29 1 31 5 30 1 32 7 31 1 33 7 32 1 34 8 33 1 35 8 34 1 36 11 35 1 37 11 36 1 38 12 37 1 39 12 38 1 40 13 39 1 41 14 40 1 42 16 41 1 43 16 42 1 44 18 43 1 45 19 44 1 46 20 45 1 47 20 46 1 48 20 47 1 49 21 48 1 50 21 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 27 53 1 55 27 54 1 56 27 55 1 @SUBSTRUCTURE 1 noname 1