@MOLECULE 50058750 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.8092 -5.3231 3.9902 Cl 1 noname -0.0469 2 C1 3.9186 -4.5178 2.5118 C.2 1 noname 0.0908 3 S1 4.6516 -2.9385 2.1571 S.3 1 noname -0.1230 4 C2 3.4517 -4.9283 1.2468 C.2 1 noname 0.0274 5 C3 4.5145 -3.0155 0.4123 C.2 1 noname 0.0885 6 C4 3.7279 -4.1346 0.1137 C.2 1 noname 0.0530 7 S2 5.6220 -2.2315 -0.6653 S 1 noname -0.0728 8 O1 5.0432 -1.9718 -2.1399 O.2 1 noname -0.1895 9 O2 6.8767 -3.2300 -0.7546 O.2 1 noname -0.1895 10 N1 6.2199 -0.7624 -0.0260 N.3 1 noname 0.0996 11 C5 7.2225 -0.2124 -0.7222 C.2 1 noname 0.0413 12 C6 8.5716 -0.5594 -0.4632 C.2 1 noname 0.0691 13 C7 6.9383 0.6396 -1.8129 C.2 1 noname -0.0023 14 O3 8.8757 -1.3826 0.5626 O.3 1 noname -0.2398 15 N2 9.5610 -0.0573 -1.2557 N.2 1 noname -0.2224 16 C8 7.9579 1.1815 -2.6532 C.2 1 noname -0.0179 17 C9 9.0979 -0.6145 1.7360 C.3 1 noname 0.0441 18 C10 9.2871 0.7794 -2.3012 C.2 1 noname 0.0044 19 C11 7.6688 2.0694 -3.7622 C.2 1 noname 0.0044 20 C12 8.7074 2.6226 -4.5765 C.2 1 noname 0.0254 21 C13 6.3291 2.4330 -4.0925 C.2 1 noname -0.0052 22 N3 8.4296 3.4500 -5.6209 N.2 1 noname -0.2051 23 C14 6.0460 3.2844 -5.1746 C.2 1 noname -0.0022 24 C15 7.1506 3.7831 -5.9344 C.2 1 noname 0.0507 25 C16 4.7517 3.6630 -5.5622 C.2 1 noname 0.0317 26 N4 6.9445 4.6059 -7.0080 N.2 1 noname -0.2112 27 N5 4.6231 4.4867 -6.6490 N.2 1 noname -0.2391 28 C17 3.5790 3.1938 -4.8301 C.3 1 noname 0.0399 29 C18 5.6816 4.9627 -7.3747 C.2 1 noname 0.0928 30 N6 5.4792 5.7661 -8.4279 N.3 1 noname -0.0783 31 H1 2.8818 -5.8519 1.1455 H 1 noname 0.0647 32 H2 3.3700 -4.3628 -0.8902 H 1 noname 0.0648 33 H3 5.9752 -0.2068 0.7813 H 1 noname 0.1508 34 H4 5.8959 0.8876 -2.0130 H 1 noname 0.0648 35 H5 9.2582 -1.2823 2.5825 H 1 noname 0.0535 36 H6 9.9775 0.0142 1.5976 H 1 noname 0.0535 37 H7 8.2286 0.0142 1.9288 H 1 noname 0.0535 38 H8 10.1485 1.1341 -2.8671 H 1 noname 0.0846 39 H9 9.7592 2.4036 -4.3926 H 1 noname 0.0846 40 H10 5.4978 2.0492 -3.5011 H 1 noname 0.0638 41 H11 3.7655 3.2684 -3.7588 H 1 noname 0.0296 42 H12 2.7173 3.8075 -5.0924 H 1 noname 0.0296 43 H13 3.3785 2.1550 -5.0924 H 1 noname 0.0296 44 H14 4.5440 6.0688 -8.6598 H 1 noname 0.1273 45 H15 6.2619 6.0688 -8.9899 H 1 noname 0.1273 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 7 8 2 9 7 9 2 10 7 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 19 20 1 22 19 21 2 23 20 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 23 24 1 28 24 26 2 29 25 27 1 30 25 28 1 31 26 29 1 32 27 29 2 33 29 30 1 34 4 31 1 35 6 32 1 36 10 33 1 37 13 34 1 38 17 35 1 39 17 36 1 40 17 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 28 41 1 45 28 42 1 46 28 43 1 47 30 44 1 48 30 45 1 @SUBSTRUCTURE 1 noname 1