@MOLECULE 58473839 56 56 1 SMALL USER_CHARGES @ATOM 1 O1 8.0816 -1.0058 -3.6673 O.3 1 noname -0.3746 2 O2 6.6198 1.2340 -3.4655 O.3 1 noname -0.2770 3 O3 8.8462 1.4278 -7.5539 O.2 1 noname -0.2866 4 O4 5.2357 -0.8929 -4.0905 O.2 1 noname -0.2837 5 O5 8.1149 3.7936 -6.5123 O.2 1 noname -0.2887 6 C1 8.4996 -0.3859 -6.0172 C.3 1 noname 0.0682 7 C2 7.4448 -0.4896 -4.8518 C.3 1 noname 0.1798 8 C3 7.2422 0.9264 -4.5974 C.2 1 noname 0.0394 9 C4 8.3518 1.0117 -6.4787 C.2 1 noname 0.1419 10 C5 8.6581 -1.4718 -7.1387 C.3 1 noname -0.0210 11 C6 7.7023 1.7759 -5.5286 C.2 1 noname 0.1211 12 C7 6.1028 -1.1814 -4.9574 C.2 1 noname 0.1635 13 C8 7.5619 3.1709 -5.5845 C.2 1 noname 0.1395 14 C9 5.6816 -2.2876 -5.8619 C.3 1 noname 0.0279 15 C10 6.7420 4.0092 -4.6660 C.3 1 noname 0.0133 16 C11 7.9133 -1.2689 -8.4123 C.2 1 noname -0.0833 17 C12 5.4934 4.6274 -5.3769 C.3 1 noname -0.0398 18 C13 8.3773 -1.1817 -9.6886 C.2 1 noname -0.0819 19 C14 6.0925 -3.6273 -5.4630 C.2 1 noname -0.0789 20 C15 4.5683 5.3856 -4.4240 C.3 1 noname -0.0623 21 C16 4.5704 3.6227 -6.0825 C.3 1 noname -0.0623 22 C17 7.4981 -1.1383 -10.8308 C.3 1 noname -0.0442 23 C18 9.7542 -1.1465 -10.0749 C.3 1 noname -0.0442 24 C19 5.8631 -4.7317 -6.2073 C.2 1 noname -0.0794 25 C20 6.3074 -6.0350 -5.7826 C.3 1 noname -0.0442 26 C21 5.2152 -4.7953 -7.4982 C.3 1 noname -0.0442 27 H1 9.4887 -0.3710 -5.5152 H 1 noname 0.0429 28 H2 9.7138 -1.5382 -7.3556 H 1 noname 0.0318 29 H3 8.4026 -2.4364 -6.6918 H 1 noname 0.0318 30 H4 8.3990 -1.9035 -3.8985 H 1 noname 0.2120 31 H5 4.5894 -2.2377 -6.0234 H 1 noname 0.0391 32 H6 6.1063 -2.1454 -6.8136 H 1 noname 0.0391 33 H7 6.4149 3.4695 -3.7908 H 1 noname 0.0353 34 H8 7.3897 4.8085 -4.2974 H 1 noname 0.0353 35 H9 6.9372 -1.1618 -8.3194 H 1 noname 0.0575 36 H10 5.8080 5.3384 -6.1225 H 1 noname 0.0301 37 H11 5.7876 1.6644 -3.7651 H 1 noname 0.2179 38 H12 6.5985 -3.6948 -4.6111 H 1 noname 0.0579 39 H13 3.7231 5.7885 -4.9821 H 1 noname 0.0233 40 H14 5.1182 6.2028 -3.9572 H 1 noname 0.0233 41 H15 4.2042 4.7059 -3.6536 H 1 noname 0.0233 42 H16 3.7376 4.1550 -6.5420 H 1 noname 0.0233 43 H17 5.1314 3.0923 -6.8520 H 1 noname 0.0233 44 H18 4.1873 2.9078 -5.3544 H 1 noname 0.0233 45 H19 6.8458 -0.2684 -10.7544 H 1 noname 0.0276 46 H20 6.8933 -2.0447 -10.8584 H 1 noname 0.0276 47 H21 8.0907 -1.0690 -11.7430 H 1 noname 0.0276 48 H22 10.2370 -0.2810 -9.6211 H 1 noname 0.0276 49 H23 9.8253 -1.0747 -11.1602 H 1 noname 0.0276 50 H24 10.2495 -2.0571 -9.7378 H 1 noname 0.0276 51 H25 7.3919 -6.0315 -5.6736 H 1 noname 0.0276 52 H26 6.0194 -6.7774 -6.5269 H 1 noname 0.0276 53 H27 5.8469 -6.2819 -4.8260 H 1 noname 0.0276 54 H28 5.7749 -4.1952 -8.2156 H 1 noname 0.0276 55 H29 4.1997 -4.4080 -7.4145 H 1 noname 0.0276 56 H30 5.1824 -5.8305 -7.8376 H 1 noname 0.0276 @BOND 1 7 1 1 2 1 30 1 3 2 8 1 4 2 37 1 5 3 9 2 6 4 12 2 7 5 13 2 8 6 7 1 9 6 9 1 10 6 10 1 11 6 27 1 12 7 8 1 13 7 12 1 14 8 11 2 15 9 11 1 16 10 16 1 17 10 28 1 18 10 29 1 19 11 13 1 20 12 14 1 21 13 15 1 22 14 19 1 23 14 31 1 24 14 32 1 25 15 17 1 26 15 33 1 27 15 34 1 28 16 18 2 29 16 35 1 30 17 20 1 31 17 21 1 32 17 36 1 33 18 22 1 34 18 23 1 35 19 24 2 36 19 38 1 37 20 39 1 38 20 40 1 39 20 41 1 40 21 42 1 41 21 43 1 42 21 44 1 43 22 45 1 44 22 46 1 45 22 47 1 46 23 48 1 47 23 49 1 48 23 50 1 49 24 25 1 50 24 26 1 51 25 51 1 52 25 52 1 53 25 53 1 54 26 54 1 55 26 55 1 56 26 56 1 @SUBSTRUCTURE 1 noname 1