@MOLECULE 56839178 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.4590 0.7916 -6.8988 Cl 1 noname -0.0665 2 S1 10.7284 4.5543 -10.1853 S 1 noname -0.1150 3 O1 11.2864 5.9185 -10.7817 O.2 1 noname -0.1969 4 O2 11.9381 3.6845 -9.6302 O.2 1 noname -0.1969 5 N1 3.1917 5.2961 -3.6103 N.3 1 noname -0.2965 6 N2 4.4784 7.8457 -2.7405 N.3 1 noname -0.3037 7 N3 5.6508 0.5659 -6.9217 N.3 1 noname 0.0297 8 N4 9.9071 3.6732 -11.4298 N.3 1 noname 0.0046 9 N5 9.5030 2.5353 -8.4024 N.3 1 noname 0.0259 10 N6 7.6297 1.2259 -7.9419 N.2 1 noname -0.2220 11 N7 7.7268 -0.3375 -6.1818 N.2 1 noname -0.2470 12 C1 2.7090 6.0213 -2.3927 C.3 1 noname 0.0114 13 C2 4.2821 5.9602 -4.4443 C.3 1 noname 0.0114 14 C3 4.5296 7.4763 -4.1911 C.3 1 noname 0.0108 15 C4 3.6913 7.0464 -1.7451 C.3 1 noname 0.0108 16 C5 3.4930 3.9414 -3.0289 C.3 1 noname 0.0235 17 C6 4.1352 9.2608 -2.6097 C.3 1 noname -0.0132 18 C7 3.9926 2.9798 -3.9912 C.2 1 noname -0.0677 19 C8 3.0994 2.2540 -4.8526 C.2 1 noname -0.0534 20 C9 5.4085 2.9290 -4.0311 C.2 1 noname -0.0534 21 C10 3.6957 1.4437 -5.8541 C.2 1 noname -0.0524 22 C11 5.9747 2.1137 -5.0431 C.2 1 noname -0.0524 23 C12 5.1230 1.3803 -5.9422 C.2 1 noname -0.0293 24 C13 9.6255 4.8965 -8.8971 C.2 1 noname 0.0154 25 C14 9.0963 3.8219 -8.1035 C.2 1 noname 0.0383 26 C15 6.9863 0.3858 -7.0757 C.2 1 noname 0.0853 27 C16 9.2434 6.2494 -8.6258 C.2 1 noname 0.0101 28 C17 8.1835 4.1293 -7.0139 C.2 1 noname -0.0345 29 C18 8.9867 1.4131 -7.8298 C.2 1 noname 0.0701 30 C19 8.3316 6.4974 -7.5477 C.2 1 noname -0.0590 31 C20 10.8894 3.0321 -12.3025 C.3 1 noname 0.0047 32 C21 9.0837 4.5915 -12.2148 C.3 1 noname 0.0047 33 C22 7.7915 5.4598 -6.7279 C.2 1 noname -0.0313 34 C23 9.7791 0.6448 -6.9464 C.2 1 noname 0.0162 35 C24 9.0834 -0.2533 -6.1054 C.2 1 noname 0.0397 36 H1 4.0801 5.7969 -5.5028 H 1 noname 0.0444 37 H2 5.2028 5.4419 -4.1765 H 1 noname 0.0444 38 H3 1.7631 6.5152 -2.6152 H 1 noname 0.0444 39 H4 2.4711 5.2838 -1.6262 H 1 noname 0.0444 40 H5 3.7927 8.0616 -4.7412 H 1 noname 0.0443 41 H6 5.4707 7.8081 -4.6295 H 1 noname 0.0443 42 H7 3.1351 7.7218 -1.0951 H 1 noname 0.0443 43 H8 4.4132 6.4312 -1.2080 H 1 noname 0.0443 44 H9 2.5981 3.5444 -2.5497 H 1 noname 0.0481 45 H10 4.2843 4.1279 -2.3028 H 1 noname 0.0481 46 H11 4.0979 9.5296 -1.5541 H 1 noname 0.0394 47 H12 3.1618 9.4422 -3.0654 H 1 noname 0.0394 48 H13 4.8900 9.8656 -3.1123 H 1 noname 0.0394 49 H14 2.0867 2.3182 -4.7492 H 1 noname 0.0626 50 H15 5.9862 3.4487 -3.3703 H 1 noname 0.0626 51 H16 3.1143 0.9133 -6.5030 H 1 noname 0.0639 52 H17 6.9884 2.0466 -5.1345 H 1 noname 0.0639 53 H18 5.2540 0.7909 -7.7778 H 1 noname 0.1373 54 H19 9.6112 7.0183 -9.1861 H 1 noname 0.0640 55 H20 10.4718 2.4903 -8.3858 H 1 noname 0.1358 56 H21 7.8168 3.3685 -6.4419 H 1 noname 0.0639 57 H22 8.0554 7.4605 -7.3570 H 1 noname 0.0623 58 H23 10.3725 2.4776 -13.0857 H 1 noname 0.0408 59 H24 11.5033 2.3475 -11.7172 H 1 noname 0.0408 60 H25 11.5248 3.7934 -12.7551 H 1 noname 0.0408 61 H26 8.5668 4.0370 -12.9980 H 1 noname 0.0408 62 H27 8.3514 5.0694 -11.5642 H 1 noname 0.0408 63 H28 9.7191 5.3527 -12.6674 H 1 noname 0.0408 64 H29 7.1476 5.6693 -5.9651 H 1 noname 0.0623 65 H30 9.5960 -0.8362 -5.4437 H 1 noname 0.0857 @BOND 1 1 34 1 2 2 3 2 3 2 4 2 4 2 8 1 5 2 24 1 6 5 12 1 7 5 13 1 8 5 16 1 9 6 14 1 10 6 15 1 11 6 17 1 12 7 23 1 13 7 26 1 14 7 53 1 15 8 31 1 16 8 32 1 17 9 25 1 18 9 29 1 19 9 55 1 20 10 26 1 21 10 29 2 22 11 26 2 23 11 35 1 24 12 15 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 36 1 29 13 37 1 30 14 40 1 31 14 41 1 32 15 42 1 33 15 43 1 34 16 18 1 35 16 44 1 36 16 45 1 37 17 46 1 38 17 47 1 39 17 48 1 40 18 19 2 41 18 20 1 42 19 21 1 43 19 49 1 44 20 22 2 45 20 50 1 46 21 23 2 47 21 51 1 48 22 23 1 49 22 52 1 50 24 25 1 51 24 27 2 52 25 28 2 53 27 30 1 54 27 54 1 55 28 33 1 56 28 56 1 57 29 34 1 58 30 33 2 59 30 57 1 60 31 58 1 61 31 59 1 62 31 60 1 63 32 61 1 64 32 62 1 65 32 63 1 66 33 64 1 67 34 35 2 68 35 65 1 @SUBSTRUCTURE 1 noname 1