@MOLECULE 50352628 42 45 1 SMALL USER_CHARGES @ATOM 1 S1 7.0863 -1.6210 4.3939 S.3 1 noname -0.1774 2 C1 5.8830 -0.5947 3.6343 C.2 1 noname 0.0808 3 C2 7.5473 -0.6112 5.7581 C.2 1 noname 0.0594 4 N1 5.1583 -0.9738 2.5441 N.3 1 noname -0.1110 5 C3 5.9583 0.6196 4.3833 C.2 1 noname 0.0589 6 C4 6.7858 0.5281 5.5336 C.2 1 noname 0.0530 7 C5 3.8450 -0.4916 2.3291 C.2 1 noname 0.1409 8 C6 5.4828 1.9327 4.0465 C.2 1 noname 0.0525 9 C7 6.8303 1.5082 6.3742 C.1 1 noname 0.0749 10 O1 3.2618 0.1287 3.2443 O.2 1 noname -0.2699 11 C8 3.1138 -0.7193 0.9746 C.3 1 noname 0.0854 12 N2 5.3097 2.9434 4.9715 N.2 1 noname -0.2060 13 C9 5.3018 2.2959 2.6916 C.2 1 noname 0.0629 14 N3 6.8698 2.3791 7.1212 N.1 1 noname -0.1816 15 N4 2.2744 0.4196 0.6245 N.3 1 noname -0.1273 16 C10 4.9629 4.2223 4.6414 C.2 1 noname 0.0715 17 S2 4.9833 4.0245 2.8740 S.3 1 noname -0.1800 18 C11 2.6454 0.9776 -0.5814 C.2 1 noname 0.0948 19 C12 1.1987 0.9609 1.3452 C.2 1 noname -0.0085 20 O2 3.5795 0.4526 -1.2251 O.2 1 noname -0.2785 21 C13 2.0080 2.1224 -1.1173 C.2 1 noname 0.0471 22 C14 0.4986 2.1267 0.8188 C.2 1 noname -0.0081 23 C15 0.7425 0.4661 2.6226 C.2 1 noname -0.0219 24 C16 0.9253 2.6898 -0.4127 C.2 1 noname -0.0062 25 C17 -0.6073 2.7468 1.4704 C.2 1 noname -0.0096 26 C18 -0.3585 1.0745 3.2827 C.2 1 noname -0.0205 27 C19 -1.0337 2.1875 2.7058 C.2 1 noname -0.0070 28 C20 -2.1840 2.7645 3.3952 C.3 1 noname 0.4161 29 F1 -3.3295 2.1391 2.9751 F 1 noname -0.1661 30 F2 -2.0394 2.5930 4.7478 F 1 noname -0.1661 31 F3 -2.2634 4.1032 3.1102 F 1 noname -0.1661 32 H1 8.2106 -0.6814 6.6202 H 1 noname 0.0754 33 H2 5.5949 -1.6126 1.8950 H 1 noname 0.1379 34 H3 3.8739 -0.7636 0.1946 H 1 noname 0.0536 35 H4 2.4230 -1.5514 1.1103 H 1 noname 0.0536 36 H5 5.3746 1.5737 1.8785 H 1 noname 0.0763 37 H6 4.7717 4.9912 5.3899 H 1 noname 0.0958 38 H7 2.3453 2.5597 -2.0570 H 1 noname 0.0675 39 H8 1.2378 -0.3812 3.0968 H 1 noname 0.0639 40 H9 0.4178 3.5641 -0.8203 H 1 noname 0.0631 41 H10 -1.1075 3.6147 1.0408 H 1 noname 0.0635 42 H11 -0.6895 0.6821 4.2442 H 1 noname 0.0629 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 1 7 5 8 1 8 5 6 1 9 6 9 1 10 7 10 2 11 7 11 1 12 8 12 1 13 8 13 2 14 9 14 3 15 11 15 1 16 12 16 2 17 13 17 1 18 15 18 1 19 15 19 1 20 16 17 1 21 18 20 2 22 18 21 1 23 19 22 2 24 19 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 28 31 1 35 3 32 1 36 4 33 1 37 11 34 1 38 11 35 1 39 13 36 1 40 16 37 1 41 21 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1