@MOLECULE DB02258 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.3602 5.1475 2.4634 O.2 1 noname -0.2598 2 C1 2.3062 4.3553 1.4980 C.2 1 noname 0.0841 3 O2 3.3680 4.2203 0.6753 O.3 1 noname -0.2191 4 C2 1.1528 3.6133 1.2715 C.2 1 noname 0.0021 5 C3 1.1065 2.7104 0.1619 C.2 1 noname 0.0096 6 C4 0.0391 3.7670 2.1497 C.2 1 noname -0.0009 7 C5 -0.0964 1.9619 -0.0529 C.2 1 noname -0.0138 8 C6 -1.1874 3.0794 1.9293 C.2 1 noname -0.0277 9 C7 -1.2566 2.2151 0.8110 C.2 1 noname -0.0113 10 C8 -0.1347 0.9774 -1.0791 C.2 1 noname -0.0355 11 C9 -2.4665 1.5489 0.5685 C.2 1 noname -0.0122 12 C10 -1.3396 0.2409 -1.2345 C.2 1 noname -0.0256 13 C11 -2.4729 0.5204 -0.4028 C.2 1 noname -0.0220 14 C12 -3.6704 -0.3433 -0.4793 C.2 1 noname 0.0248 15 N1 -4.1595 -0.6185 -1.6241 N.2 1 noname -0.2046 16 C13 -4.3299 -0.9073 0.7459 C.2 1 noname -0.0348 17 O3 -5.1837 -1.3555 -1.7139 O.3 1 noname -0.2080 18 C14 -5.4560 -1.7045 0.4207 C.2 1 noname -0.0314 19 C15 -4.0201 -0.5843 2.1149 C.2 1 noname -0.0371 20 C16 -6.3443 -2.0440 1.4720 C.2 1 noname -0.0452 21 C17 -4.8822 -0.9482 3.1803 C.2 1 noname -0.0527 22 C18 -6.0722 -1.6165 2.8261 C.2 1 noname -0.0422 23 C19 -7.6316 -2.6979 1.1391 C.3 1 noname 0.0187 24 C20 -7.0887 -1.7287 3.9100 C.3 1 noname 0.0194 25 C21 -8.7998 -1.9371 1.8310 C.3 1 noname -0.0432 26 C22 -7.6081 -4.1480 1.6263 C.3 1 noname -0.0558 27 C23 -7.8168 -2.8244 -0.3744 C.3 1 noname -0.0558 28 C24 -8.5486 -1.5846 3.3506 C.3 1 noname -0.0432 29 C25 -6.9416 -3.0818 4.6090 C.3 1 noname -0.0558 30 C26 -6.7974 -0.7273 5.0295 C.3 1 noname -0.0558 31 H1 4.1669 4.1188 1.1980 H 1 noname 0.2216 32 H2 1.9638 2.5960 -0.5015 H 1 noname 0.0637 33 H3 0.1277 4.4276 3.0121 H 1 noname 0.0631 34 H4 -2.0425 3.2099 2.5926 H 1 noname 0.0629 35 H5 0.7263 0.7944 -1.7219 H 1 noname 0.0629 36 H6 -3.3695 1.8208 1.1152 H 1 noname 0.0636 37 H7 -1.3947 -0.5399 -1.9930 H 1 noname 0.0629 38 H8 -5.4949 -1.5795 -0.8337 H 1 noname 0.2481 39 H9 -5.6324 -2.0438 -0.6000 H 1 noname 0.0632 40 H10 -3.1024 -0.0464 2.3526 H 1 noname 0.0629 41 H11 -4.6421 -0.7253 4.2199 H 1 noname 0.0626 42 H12 -8.8714 -0.9824 1.3099 H 1 noname 0.0276 43 H13 -9.6421 -2.6289 1.8192 H 1 noname 0.0276 44 H14 -7.6078 -4.1652 2.7161 H 1 noname 0.0239 45 H15 -8.4897 -4.6705 1.2549 H 1 noname 0.0239 46 H16 -6.7099 -4.6415 1.2549 H 1 noname 0.0239 47 H17 -7.8504 -3.8785 -0.6495 H 1 noname 0.0239 48 H18 -8.7493 -2.3423 -0.6679 H 1 noname 0.0239 49 H19 -6.9825 -2.3423 -0.8840 H 1 noname 0.0239 50 H20 -9.1342 -2.3136 3.9107 H 1 noname 0.0276 51 H21 -8.7754 -0.5219 3.4359 H 1 noname 0.0276 52 H22 -6.9574 -2.9364 5.6891 H 1 noname 0.0239 53 H23 -7.7661 -3.7326 4.3179 H 1 noname 0.0239 54 H24 -5.9966 -3.5403 4.3179 H 1 noname 0.0239 55 H25 -6.5588 -1.2664 5.9463 H 1 noname 0.0239 56 H26 -5.9516 -0.1010 4.7457 H 1 noname 0.0239 57 H27 -7.6742 -0.1010 5.1939 H 1 noname 0.0239 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 9 1 11 9 11 2 12 10 12 1 13 11 13 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 22 1 26 22 24 1 27 23 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 24 30 1 33 25 28 1 34 3 31 1 35 5 32 1 36 6 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @SUBSTRUCTURE 1 noname 1