@MOLECULE 50089318 53 57 1 SMALL USER_CHARGES @ATOM 1 S1 5.1203 4.4155 0.4055 S 1 noname -0.0820 2 O1 5.1815 5.6093 -0.6429 O.2 1 noname -0.1923 3 O2 3.7330 3.6526 0.2597 O.2 1 noname -0.1923 4 N1 6.3815 3.3456 0.1101 N.3 1 noname 0.0975 5 C1 5.2647 5.0483 2.0091 C.2 1 noname 0.0614 6 C2 6.0998 2.6119 -0.9753 C.2 1 noname 0.0403 7 C3 5.2192 4.1902 3.1016 C.2 1 noname 0.1045 8 C4 5.4262 6.4150 2.2050 C.2 1 noname 0.0438 9 C5 5.4061 1.3747 -0.8982 C.2 1 noname 0.0654 10 C6 6.4735 3.0158 -2.2845 C.2 1 noname -0.0061 11 F1 5.0681 2.9111 2.9183 F 1 noname -0.1491 12 C7 5.3352 4.6987 4.3901 C.2 1 noname 0.0636 13 C8 5.5422 6.9235 3.4934 C.2 1 noname 0.0109 14 O3 5.0161 0.9209 0.3120 O.3 1 noname -0.2402 15 N2 5.1179 0.6232 -2.0129 N.2 1 noname -0.2234 16 C9 6.1977 2.2696 -3.4812 C.2 1 noname -0.0194 17 C10 5.4967 6.0653 4.5860 C.2 1 noname 0.0640 18 C11 6.0448 0.1166 0.8699 C.3 1 noname 0.0441 19 C12 5.4784 1.0116 -3.2814 C.2 1 noname 0.0005 20 C13 6.6497 2.8182 -4.7744 C.2 1 noname -0.0299 21 F2 5.6053 6.5413 5.7919 F 1 noname -0.1601 22 C14 6.3538 2.0473 -5.9161 C.2 1 noname -0.0067 23 C15 7.3643 4.0551 -5.0358 C.2 1 noname -0.0246 24 C16 6.6899 2.3782 -7.2493 C.2 1 noname 0.0173 25 C17 7.7529 4.4858 -6.3449 C.2 1 noname -0.0032 26 C18 6.3665 1.5564 -8.3957 C.2 1 noname 0.0377 27 C19 7.3997 3.6205 -7.4415 C.2 1 noname 0.0521 28 N3 6.7877 2.0643 -9.6171 N.2 1 noname -0.2215 29 C20 5.6439 0.2613 -8.3459 C.2 1 noname -0.0091 30 N4 7.7435 3.9772 -8.7183 N.2 1 noname -0.2200 31 C21 7.4601 3.2358 -9.8256 C.2 1 noname 0.0540 32 C22 5.3775 -0.4721 -9.5628 C.2 1 noname 0.0013 33 C23 5.1865 -0.3056 -7.0941 C.2 1 noname 0.0013 34 C24 4.6811 -1.7162 -9.4958 C.2 1 noname 0.0058 35 C25 4.5023 -1.5257 -7.0177 C.2 1 noname 0.0058 36 N5 4.3044 -2.1350 -8.2329 N.2 1 noname -0.2442 37 H1 7.2641 3.1533 0.5619 H 1 noname 0.1507 38 H2 5.4619 7.0879 1.3483 H 1 noname 0.0641 39 H3 7.0076 3.9615 -2.3770 H 1 noname 0.0648 40 H4 5.2995 4.0258 5.2468 H 1 noname 0.0684 41 H5 5.6689 7.9951 3.6471 H 1 noname 0.0653 42 H6 5.9899 0.1596 1.9577 H 1 noname 0.0535 43 H7 5.9190 -0.9146 0.5402 H 1 noname 0.0535 44 H8 7.0153 0.4876 0.5402 H 1 noname 0.0535 45 H9 5.2037 0.3458 -4.0996 H 1 noname 0.0846 46 H10 5.8176 1.1123 -5.7535 H 1 noname 0.0636 47 H11 7.6254 4.7004 -4.1970 H 1 noname 0.0629 48 H12 8.2889 5.4223 -6.4984 H 1 noname 0.0645 49 H13 7.7549 3.5617 -10.8231 H 1 noname 0.1061 50 H14 5.7013 -0.0873 -10.5298 H 1 noname 0.0645 51 H15 5.3678 0.2166 -6.1546 H 1 noname 0.0645 52 H16 4.4469 -2.3208 -10.3720 H 1 noname 0.0839 53 H17 4.1511 -1.9670 -6.0849 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 12 17 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 19 1 22 17 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 24 27 1 29 25 27 1 30 26 28 1 31 26 29 1 32 27 30 2 33 28 31 2 34 29 32 2 35 29 33 1 36 30 31 1 37 32 34 1 38 33 35 2 39 34 36 2 40 35 36 1 41 4 37 1 42 8 38 1 43 10 39 1 44 12 40 1 45 13 41 1 46 18 42 1 47 18 43 1 48 18 44 1 49 19 45 1 50 22 46 1 51 23 47 1 52 25 48 1 53 31 49 1 54 32 50 1 55 33 51 1 56 34 52 1 57 35 53 1 @SUBSTRUCTURE 1 noname 1