@MOLECULE 76968728 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 4.8263 9.2719 -1.7473 S.3 1 noname -0.0111 2 O1 5.0868 4.1683 1.6926 O.3 1 noname -0.2699 3 O2 3.9135 12.3473 -0.0919 O.2 1 noname -0.2838 4 O3 5.6584 -0.3160 5.2284 O.2 1 noname -0.2875 5 O4 6.0014 10.7058 -3.6536 O.2 1 noname -0.2742 6 N1 5.8524 1.7292 4.1567 N.3 1 noname 0.0502 7 N2 5.3904 11.7401 -1.6825 N.3 1 noname 0.0878 8 N3 6.6781 1.6665 1.9251 N.2 1 noname -0.2143 9 C1 4.6550 10.0683 -0.1079 C.3 1 noname 0.0916 10 C2 3.5131 9.5521 0.8065 C.3 1 noname -0.0070 11 C3 3.7887 8.1547 1.2024 C.2 1 noname -0.0646 12 C4 4.6337 11.4565 -0.5900 C.2 1 noname 0.0909 13 C5 6.1711 2.3836 2.9707 C.2 1 noname 0.0015 14 C6 3.2039 7.0758 0.5075 C.2 1 noname -0.0468 15 C7 4.7013 7.8753 2.2331 C.2 1 noname -0.0468 16 C8 6.0246 3.8344 2.7303 C.3 1 noname 0.1065 17 C9 4.6645 5.4843 1.6456 C.2 1 noname 0.0004 18 C10 6.4525 -0.3930 3.1187 C.2 1 noname 0.0278 19 C11 6.8405 0.3236 1.9519 C.2 1 noname 0.0385 20 C12 5.9737 0.3601 4.2121 C.2 1 noname 0.0536 21 C13 3.6424 5.7564 0.7160 C.2 1 noname -0.0285 22 C14 5.1591 6.5705 2.4302 C.2 1 noname -0.0285 23 C15 5.5154 10.6903 -2.5049 C.2 1 noname 0.0849 24 C16 5.3411 2.3694 5.3484 C.3 1 noname 0.0009 25 C17 6.5560 -1.8046 3.1316 C.2 1 noname -0.0062 26 C18 7.3377 -0.3851 0.8345 C.2 1 noname -0.0061 27 C19 7.0411 -2.4963 2.0116 C.2 1 noname -0.0443 28 C20 7.4239 -1.7870 0.8610 C.2 1 noname -0.0329 29 H1 5.6061 9.9840 0.4123 H 1 noname 0.0521 30 H2 2.5638 9.6215 0.2910 H 1 noname 0.0332 31 H3 3.4302 10.1621 1.7039 H 1 noname 0.0332 32 H4 2.4769 7.2282 -0.1782 H 1 noname 0.0626 33 H5 5.0669 8.6089 2.8387 H 1 noname 0.0626 34 H6 5.6144 4.2910 3.6040 H 1 noname 0.0651 35 H7 6.9942 4.3021 2.5207 H 1 noname 0.0651 36 H8 3.2474 4.9969 0.1672 H 1 noname 0.0650 37 H9 5.8807 6.4461 3.1373 H 1 noname 0.0650 38 H10 5.7503 12.6083 -1.8866 H 1 noname 0.1409 39 H11 4.3077 2.0772 5.4730 H 1 noname 0.0404 40 H12 5.4425 3.4419 5.4453 H 1 noname 0.0404 41 H13 5.8300 1.8861 6.1942 H 1 noname 0.0404 42 H14 6.2747 -2.3354 3.9513 H 1 noname 0.0631 43 H15 7.6234 0.1204 -0.0026 H 1 noname 0.0645 44 H16 7.1146 -3.5065 2.0452 H 1 noname 0.0622 45 H17 7.7629 -2.2937 0.0478 H 1 noname 0.0623 @BOND 1 1 9 1 2 1 23 1 3 2 16 1 4 2 17 1 5 3 12 2 6 4 20 2 7 5 23 2 8 6 13 1 9 6 20 1 10 6 24 1 11 7 12 1 12 7 23 1 13 7 38 1 14 8 13 2 15 8 19 1 16 9 10 1 17 9 12 1 18 9 29 1 19 10 11 1 20 10 30 1 21 10 31 1 22 11 14 2 23 11 15 1 24 13 16 1 25 14 21 1 26 14 32 1 27 15 22 2 28 15 33 1 29 16 34 1 30 16 35 1 31 17 21 2 32 17 22 1 33 18 19 1 34 18 20 1 35 18 25 2 36 19 26 2 37 21 36 1 38 22 37 1 39 24 39 1 40 24 40 1 41 24 41 1 42 25 27 1 43 25 42 1 44 26 28 1 45 26 43 1 46 27 28 2 47 27 44 1 48 28 45 1 @SUBSTRUCTURE 1 noname 1