@MOLECULE 117587527 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.7957 2.1091 0.2184 O.3 1 noname -0.2634 2 O2 0.8660 1.3091 3.6493 O.3 1 noname -0.2491 3 O3 -0.6540 -2.0135 -1.9339 O.3 1 noname -0.2644 4 O4 3.1181 0.6658 3.9655 O.3 1 noname -0.3668 5 O5 -0.4890 5.6885 5.0834 O.3 1 noname -0.2843 6 C1 2.4523 0.9902 1.6292 C.3 1 noname 0.0708 7 C2 1.8605 2.3691 1.1598 C.3 1 noname 0.1036 8 C3 1.9216 0.1170 0.5718 C.2 1 noname -0.0291 9 C4 2.0046 0.5887 3.0786 C.3 1 noname 0.1701 10 C5 0.8650 0.7901 -0.0470 C.2 1 noname 0.0199 11 C6 1.2642 3.2569 2.1779 C.2 1 noname -0.0216 12 C7 -0.0484 0.0633 -0.8253 C.2 1 noname 0.0147 13 C8 0.7406 2.6621 3.3856 C.2 1 noname 0.0232 14 C9 2.2848 -1.2088 0.2058 C.2 1 noname -0.0406 15 C10 0.2467 -1.2954 -1.1598 C.2 1 noname 0.0133 16 C11 -2.0623 -1.6666 -1.7511 C.3 1 noname 0.0878 17 C12 1.4466 -1.9097 -0.7007 C.2 1 noname -0.0375 18 C13 1.1376 4.6690 1.9370 C.2 1 noname -0.0290 19 C14 -1.2811 0.5734 -1.1889 C.2 1 noname -0.0219 20 C15 -2.2625 -0.2249 -1.6350 C.2 1 noname -0.0459 21 C16 0.1221 3.4874 4.3790 C.2 1 noname 0.0033 22 C17 0.5143 5.4640 2.9347 C.2 1 noname -0.0379 23 C18 -2.8766 -2.2011 -2.9310 C.3 1 noname -0.0319 24 C19 -2.6448 -2.3015 -0.4868 C.3 1 noname -0.0319 25 C20 0.0459 4.8878 4.1372 C.2 1 noname 0.0092 26 H1 3.5434 1.0013 1.5771 H 1 noname 0.0436 27 H2 2.6770 2.9166 0.6726 H 1 noname 0.0669 28 H3 1.7130 -0.4618 3.0923 H 1 noname 0.0932 29 H4 3.1256 -1.6445 0.5847 H 1 noname 0.0627 30 H5 1.7014 -2.8444 -1.0201 H 1 noname 0.0650 31 H6 1.4856 5.0873 1.0743 H 1 noname 0.0628 32 H7 -1.4427 1.5476 -1.1186 H 1 noname 0.0628 33 H8 -3.1346 0.1689 -1.8890 H 1 noname 0.0606 34 H9 -0.2537 3.0826 5.2365 H 1 noname 0.0677 35 H10 3.3636 1.6049 4.1009 H 1 noname 0.2133 36 H11 0.4029 6.4662 2.7813 H 1 noname 0.0650 37 H12 -3.9266 -1.9424 -2.7947 H 1 noname 0.0263 38 H13 -2.7731 -3.2850 -2.9825 H 1 noname 0.0263 39 H14 -2.5101 -1.7568 -3.8564 H 1 noname 0.0263 40 H15 -3.6929 -2.0188 -0.3880 H 1 noname 0.0263 41 H16 -2.5660 -3.3864 -0.5556 H 1 noname 0.0263 42 H17 -2.0905 -1.9514 0.3840 H 1 noname 0.0263 43 H18 -0.7653 5.1467 5.8518 H 1 noname 0.2181 @BOND 1 1 7 1 2 1 10 1 3 2 9 1 4 2 13 1 5 3 15 1 6 3 16 1 7 9 4 1 8 4 35 1 9 5 25 1 10 5 43 1 11 6 7 1 12 6 8 1 13 6 9 1 14 6 26 1 15 7 11 1 16 7 27 1 17 8 10 2 18 8 14 1 19 9 28 1 20 10 12 1 21 11 13 2 22 11 18 1 23 12 15 2 24 12 19 1 25 13 21 1 26 14 17 2 27 14 29 1 28 15 17 1 29 16 20 1 30 16 23 1 31 16 24 1 32 17 30 1 33 18 22 2 34 18 31 1 35 19 20 2 36 19 32 1 37 20 33 1 38 21 25 2 39 21 34 1 40 22 25 1 41 22 36 1 42 23 37 1 43 23 38 1 44 23 39 1 45 24 40 1 46 24 41 1 47 24 42 1 @SUBSTRUCTURE 1 noname 1