@MOLECULE DB07361 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.2892 -10.7340 12.0892 Cl 1 noname -0.0829 2 C1 -1.9595 -9.4050 11.1039 C.2 1 noname -0.0052 3 C2 -1.6782 -9.5922 9.7556 C.2 1 noname -0.0011 4 C3 -1.9692 -8.1227 11.6404 C.2 1 noname -0.0267 5 C4 -1.4065 -8.4971 8.9438 C.2 1 noname -0.0111 6 C5 -1.6975 -7.0276 10.8285 C.2 1 noname -0.0437 7 N1 -1.1353 -8.6776 7.6440 N.3 1 noname -0.1237 8 C6 -1.4162 -7.2148 9.4802 C.2 1 noname -0.0311 9 C7 -0.8734 -7.6219 6.8613 C.2 1 noname 0.1293 10 O1 -0.8821 -6.4687 7.3437 O.2 1 noname -0.2524 11 N2 -0.6022 -7.8023 5.5615 N.3 1 noname -0.0810 12 C8 -0.3403 -6.7466 4.7789 C.2 1 noname 0.0922 13 S1 0.0403 -6.7243 3.0609 S.3 1 noname -0.1703 14 N3 -0.3036 -5.4335 5.1169 N.2 1 noname -0.2022 15 C9 -0.0359 -4.9846 2.7962 C.2 1 noname 0.0535 16 C10 -0.1453 -4.5052 4.1318 C.2 1 noname 0.0315 17 C11 -0.0844 -4.3426 1.4449 C.3 1 noname 0.0485 18 C12 0.0833 -2.8256 1.5274 C.3 1 noname 0.0063 19 N4 -0.2829 -2.1988 0.3305 N.3 1 noname -0.0961 20 C13 -0.1667 -0.8706 0.3305 C.2 1 noname 0.0714 21 N5 -0.7449 -0.0694 1.2847 N.2 1 noname -0.2335 22 C14 0.6874 -0.2784 -0.6212 C.2 1 noname 0.0132 23 C15 -0.5149 1.2723 1.3803 C.2 1 noname 0.0605 24 S2 1.6778 -0.8377 -1.9619 S.3 1 noname -0.2061 25 C16 0.9394 1.0938 -0.5171 C.2 1 noname 0.0847 26 N6 0.3394 1.8275 0.4689 N.2 1 noname -0.2425 27 C17 2.3924 0.7154 -2.4162 C.2 1 noname 0.0376 28 C18 1.8452 1.6110 -1.4769 C.2 1 noname 0.0312 29 H1 -1.6706 -10.5977 9.3349 H 1 noname 0.0655 30 H2 -2.1898 -7.9759 12.6977 H 1 noname 0.0638 31 H3 -1.7051 -6.0221 11.2492 H 1 noname 0.0623 32 H4 -1.1283 -9.6093 7.2542 H 1 noname 0.1385 33 H5 -1.2031 -6.3561 8.8436 H 1 noname 0.0639 34 H6 -0.5952 -8.7341 5.1717 H 1 noname 0.1409 35 H7 -0.1086 -3.4481 4.3950 H 1 noname 0.0851 36 H8 0.7813 -4.7232 0.9029 H 1 noname 0.0338 37 H9 -1.0893 -4.5252 1.0641 H 1 noname 0.0338 38 H10 -0.6267 -2.4501 2.2643 H 1 noname 0.0436 39 H11 1.1466 -2.6121 1.6369 H 1 noname 0.0436 40 H12 -0.6146 -2.6812 -0.4926 H 1 noname 0.1296 41 H13 -0.9933 1.8752 2.1521 H 1 noname 0.1062 42 H14 3.0829 1.0753 -3.1790 H 1 noname 0.0740 43 H15 2.1133 2.6674 -1.4921 H 1 noname 0.0654 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 1 26 22 25 2 27 23 26 2 28 24 27 1 29 25 28 1 30 25 26 1 31 27 28 2 32 3 29 1 33 4 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 11 34 1 38 16 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 18 39 1 43 19 40 1 44 23 41 1 45 27 42 1 46 28 43 1 @SUBSTRUCTURE 1 noname 1