@MOLECULE DB04809 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 -4.9651 -0.0889 -0.4249 O.2 1 noname -0.2558 2 C1 -4.0451 0.0576 0.4086 C.2 1 noname 0.1349 3 O2 -4.2983 -0.0903 1.7263 O.3 1 noname -0.2188 4 C2 -2.6968 0.3888 -0.0431 C.3 1 noname 0.0375 5 C3 -1.7691 0.5109 1.1674 C.3 1 noname -0.0185 6 C4 -0.4208 0.8421 0.7158 C.2 1 noname -0.0422 7 C5 -0.0396 2.1721 0.5823 C.2 1 noname -0.0065 8 C6 0.4817 -0.1726 0.4193 C.2 1 noname -0.0446 9 C7 1.2441 2.4874 0.1524 C.2 1 noname 0.0353 10 C8 1.7654 0.1427 -0.0107 C.2 1 noname -0.0098 11 N1 1.6019 3.7361 0.0271 N.2 1 noname -0.2295 12 C9 2.1466 1.4727 -0.1442 C.2 1 noname 0.0342 13 C10 0.7336 4.6215 -0.2693 C.2 1 noname 0.0055 14 N2 3.3517 1.7687 -0.5478 N.2 1 noname -0.2298 15 C11 1.1066 5.9228 -0.3998 C.2 1 noname -0.0579 16 C12 3.9727 0.9796 -1.3335 C.2 1 noname 0.0054 17 C13 0.1599 6.8880 -0.7229 C.2 1 noname -0.0221 18 C14 2.4344 6.2877 -0.2102 C.2 1 noname -0.0488 19 C15 5.2287 1.2881 -1.7542 C.2 1 noname -0.0579 20 O3 -1.1296 6.5337 -0.9070 O.3 1 noname -0.8445 21 C16 0.5411 8.2181 -0.8563 C.2 1 noname -0.0761 22 C17 2.8155 7.6177 -0.3437 C.2 1 noname -0.0947 23 C18 5.9057 0.4278 -2.6107 C.2 1 noname -0.0221 24 C19 5.8354 2.4637 -1.3277 C.2 1 noname -0.0488 25 C20 1.8689 8.5829 -0.6667 C.2 1 noname -0.0640 26 O4 5.3165 -0.7140 -3.0250 O.3 1 noname -0.8445 27 C21 7.1894 0.7431 -3.0407 C.2 1 noname -0.0761 28 C22 7.1190 2.7790 -1.7576 C.2 1 noname -0.0947 29 C23 7.7960 1.9187 -2.6141 C.2 1 noname -0.0640 30 H1 -4.3396 -1.0250 1.9413 H 1 noname 0.2213 31 H2 -2.3597 -0.4646 -0.6315 H 1 noname 0.0376 32 H3 -2.7685 1.3741 -0.5036 H 1 noname 0.0376 33 H4 -2.1062 1.3643 1.7558 H 1 noname 0.0321 34 H5 -1.6974 -0.4744 1.6280 H 1 noname 0.0321 35 H6 -0.7473 2.9678 0.8149 H 1 noname 0.0648 36 H7 0.1828 -1.2156 0.5239 H 1 noname 0.0626 37 H8 2.4731 -0.6531 -0.2432 H 1 noname 0.0646 38 H9 -0.2917 4.2779 -0.4062 H 1 noname 0.0845 39 H10 3.4482 0.0729 -1.6350 H 1 noname 0.0845 40 H11 3.1767 5.5308 0.0431 H 1 noname 0.0629 41 H12 -0.2012 8.9750 -1.1097 H 1 noname 0.0614 42 H13 3.8568 7.9038 -0.1950 H 1 noname 0.0622 43 H14 5.3045 3.1384 -0.6560 H 1 noname 0.0629 44 H15 2.1678 9.6259 -0.7714 H 1 noname 0.0622 45 H16 7.7202 0.0684 -3.7123 H 1 noname 0.0614 46 H17 7.5948 3.7009 -1.4232 H 1 noname 0.0622 47 H18 8.8026 2.1660 -2.9513 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 17 20 1 21 17 21 1 22 18 22 2 23 19 23 2 24 19 24 1 25 21 25 2 26 22 25 1 27 23 26 1 28 23 27 1 29 24 28 2 30 27 29 2 31 28 29 1 32 3 30 1 33 4 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 7 35 1 38 8 36 1 39 10 37 1 40 13 38 1 41 16 39 1 42 18 40 1 43 21 41 1 44 22 42 1 45 24 43 1 46 25 44 1 47 27 45 1 48 28 46 1 49 29 47 1 @SUBSTRUCTURE 1 noname 1