@MOLECULE 50089301 47 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1035 -2.6054 1.5693 Cl 1 noname -0.0469 2 C1 4.8288 -1.3024 0.7805 C.2 1 noname 0.0908 3 S1 4.7527 -0.8525 -0.9246 S.3 1 noname -0.1230 4 C2 5.6538 -0.2891 1.3122 C.2 1 noname 0.0274 5 C3 5.9336 0.4505 -0.9199 C.2 1 noname 0.0885 6 C4 6.2447 0.6393 0.4403 C.2 1 noname 0.0530 7 S2 6.8677 0.9745 -2.3070 S 1 noname -0.0728 8 O1 7.6648 2.3457 -2.0670 O.2 1 noname -0.1895 9 O2 5.9356 1.0460 -3.6134 O.2 1 noname -0.1895 10 N1 8.0066 -0.2748 -2.5276 N.3 1 noname 0.0997 11 C5 8.6111 -0.3403 -3.6937 C.2 1 noname 0.0432 12 C6 9.7991 0.3949 -3.9206 C.2 1 noname 0.0729 13 C7 8.0031 -1.0573 -4.7476 C.2 1 noname 0.0045 14 O3 10.4052 1.0480 -2.9064 O.3 1 noname -0.2394 15 N2 10.3242 0.4337 -5.1843 N.2 1 noname -0.2206 16 C8 8.5484 -1.0042 -6.0559 C.2 1 noname -0.0131 17 C9 11.3446 0.1853 -2.2822 C.3 1 noname 0.0441 18 C10 9.7422 -0.2237 -6.2341 C.2 1 noname 0.0109 19 C11 7.9142 -1.7238 -7.1013 C.2 1 noname 0.0437 20 S3 6.2320 -2.1849 -7.3690 S.3 1 noname -0.1698 21 C12 8.5971 -2.2861 -8.1758 C.2 1 noname 0.0177 22 C13 6.5146 -3.0760 -8.8644 C.2 1 noname 0.0807 23 C14 7.8952 -3.0057 -9.1352 C.2 1 noname 0.0532 24 N3 5.6427 -3.7343 -9.6648 N.2 1 noname -0.1889 25 C15 8.3951 -3.6555 -10.3173 C.2 1 noname 0.0479 26 C16 6.0912 -4.3675 -10.7890 C.2 1 noname 0.0622 27 N4 7.4330 -4.3012 -11.0632 N.2 1 noname -0.2077 28 C17 9.7968 -3.6624 -10.7518 C.2 1 noname -0.0090 29 C18 10.1673 -4.3590 -11.9619 C.2 1 noname 0.0018 30 C19 10.8291 -2.9858 -10.0024 C.2 1 noname 0.0018 31 C20 11.5286 -4.3682 -12.3863 C.2 1 noname 0.0059 32 C21 12.1810 -2.9993 -10.4297 C.2 1 noname 0.0059 33 N5 12.4370 -3.6902 -11.5923 N.2 1 noname -0.2437 34 H1 5.8328 -0.2242 2.3855 H 1 noname 0.0647 35 H2 6.8929 1.4423 0.7913 H 1 noname 0.0648 36 H3 8.3426 -1.0191 -1.9332 H 1 noname 0.1508 37 H4 7.1115 -1.6525 -4.5509 H 1 noname 0.0648 38 H5 11.2523 0.2701 -1.1994 H 1 noname 0.0535 39 H6 11.1493 -0.8437 -2.5840 H 1 noname 0.0535 40 H7 12.3533 0.4673 -2.5840 H 1 noname 0.0535 41 H8 10.2263 -0.1264 -7.2058 H 1 noname 0.0847 42 H9 9.6765 -2.1635 -8.2654 H 1 noname 0.0645 43 H10 5.4043 -4.9053 -11.4425 H 1 noname 0.1062 44 H11 9.4170 -4.8796 -12.5568 H 1 noname 0.0645 45 H12 10.5804 -2.4490 -9.0869 H 1 noname 0.0645 46 H13 11.8642 -4.8775 -13.2896 H 1 noname 0.0839 47 H14 12.9862 -2.5015 -9.8895 H 1 noname 0.0839 @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 1 24 21 23 1 25 22 24 1 26 22 23 2 27 23 25 1 28 24 26 2 29 25 27 2 30 25 28 1 31 26 27 1 32 28 29 2 33 28 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 4 34 1 39 6 35 1 40 10 36 1 41 13 37 1 42 17 38 1 43 17 39 1 44 17 40 1 45 18 41 1 46 21 42 1 47 26 43 1 48 29 44 1 49 30 45 1 50 31 46 1 51 32 47 1 @SUBSTRUCTURE 1 noname 1