@MOLECULE DB00860 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.4764 3.6730 1.2908 O.2 1 noname -0.3034 2 C1 1.7127 2.6247 0.6522 C.2 1 noname 0.0640 3 C2 1.5815 2.5265 -0.7957 C.2 1 noname 0.0214 4 C3 2.1439 1.3899 1.2834 C.2 1 noname 0.0163 5 C4 1.7983 1.3962 -1.4969 C.2 1 noname -0.0294 6 C5 2.3746 0.2522 0.5996 C.2 1 noname -0.0395 7 C6 2.2194 0.1200 -0.8502 C.3 1 noname 0.0127 8 C7 1.6898 1.4982 -2.9520 C.3 1 noname -0.0304 9 C8 3.5897 -0.3197 -1.4664 C.3 1 noname 0.0005 10 C9 1.1928 -1.0185 -1.0369 C.3 1 noname -0.0519 11 C10 3.0387 1.1350 -3.6382 C.3 1 noname -0.0459 12 C11 4.4000 -1.5668 -1.0021 C.3 1 noname 0.0590 13 C12 4.0089 0.1471 -2.9177 C.3 1 noname -0.0312 14 O2 4.0643 -2.6526 -1.8609 O.3 1 noname -0.3926 15 C13 5.9435 -1.2226 -1.0127 C.3 1 noname -0.0178 16 C14 5.4432 0.7321 -2.6679 C.3 1 noname -0.0293 17 C15 6.4838 -0.2722 -2.1514 C.3 1 noname 0.0091 18 C16 6.2602 1.5991 -3.6504 C.3 1 noname -0.0463 19 C17 7.4813 0.8057 -1.6464 C.3 1 noname 0.1308 20 C18 6.9930 -1.0429 -3.3710 C.3 1 noname -0.0561 21 C19 7.5059 1.8855 -2.7671 C.3 1 noname -0.0160 22 O3 6.9884 1.3811 -0.4454 O.3 1 noname -0.3813 23 C20 8.8047 0.2596 -1.3598 C.2 1 noname 0.1742 24 O4 8.9377 -0.6377 -0.4998 O.2 1 noname -0.2781 25 C21 9.9727 0.7617 -2.0777 C.3 1 noname 0.1047 26 O5 10.5869 -0.3045 -2.7865 O.3 1 noname -0.3883 27 H1 1.2942 3.3784 -1.4120 H 1 noname 0.0663 28 H2 2.3078 1.3106 2.3581 H 1 noname 0.0660 29 H3 2.6929 -0.5771 1.2314 H 1 noname 0.0586 30 H4 0.9601 0.7416 -3.2403 H 1 noname 0.0313 31 H5 1.4917 2.5510 -3.1531 H 1 noname 0.0313 32 H6 3.8831 0.3906 -0.6935 H 1 noname 0.0344 33 H7 0.8681 -1.3786 -0.0606 H 1 noname 0.0242 34 H8 0.3319 -0.6443 -1.5908 H 1 noname 0.0242 35 H9 1.6538 -1.8363 -1.5908 H 1 noname 0.0242 36 H10 2.7521 0.6230 -4.5568 H 1 noname 0.0273 37 H11 3.5859 2.0764 -3.6870 H 1 noname 0.0273 38 H12 4.1073 -1.9391 -0.0203 H 1 noname 0.0603 39 H13 3.9758 -0.6681 -3.6404 H 1 noname 0.0310 40 H14 3.8276 -3.4179 -1.3317 H 1 noname 0.2104 41 H15 6.1160 -0.6752 -0.0860 H 1 noname 0.0300 42 H16 6.4433 -2.1761 -1.1835 H 1 noname 0.0300 43 H17 5.0242 1.4469 -1.9597 H 1 noname 0.0312 44 H18 6.5613 0.9810 -4.4963 H 1 noname 0.0271 45 H19 5.7257 2.5335 -3.8212 H 1 noname 0.0271 46 H20 6.9145 -2.1137 -3.1829 H 1 noname 0.0237 47 H21 6.3924 -0.7821 -4.2424 H 1 noname 0.0237 48 H22 8.0350 -0.7821 -3.5566 H 1 noname 0.0237 49 H23 8.3907 1.7068 -3.3782 H 1 noname 0.0301 50 H24 7.3574 2.8560 -2.2937 H 1 noname 0.0301 51 H25 6.7381 0.6834 0.1645 H 1 noname 0.2114 52 H26 9.6126 1.4624 -2.8310 H 1 noname 0.0647 53 H27 10.6956 1.0888 -1.3303 H 1 noname 0.0647 54 H28 10.9509 -0.9362 -2.1619 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 13 1 14 13 11 1 15 12 14 1 16 12 15 1 17 13 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 19 21 1 27 23 24 2 28 23 25 1 29 25 26 1 30 3 27 1 31 4 28 1 32 6 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 15 42 1 46 16 43 1 47 18 44 1 48 18 45 1 49 20 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 22 51 1 55 25 52 1 56 25 53 1 57 26 54 1 @SUBSTRUCTURE 1 noname 1