@MOLECULE 122460 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.3014 0.6801 3.2986 Cl 1 noname -0.0359 2 C1 4.8609 0.9806 2.4736 C.2 1 noname 0.0518 3 N1 4.9107 1.3289 1.1410 N.2 1 noname -0.2187 4 C2 3.6317 0.8682 3.1684 C.2 1 noname 0.0447 5 C3 3.7863 1.5896 0.3842 C.2 1 noname 0.0056 6 N2 3.5607 0.5331 4.4639 N.3 1 noname 0.0970 7 C4 2.4863 1.1380 2.3859 C.2 1 noname -0.0013 8 C5 2.4870 1.4989 0.9941 C.2 1 noname 0.0021 9 S1 3.4443 -1.1370 4.6047 S 1 noname -0.0402 10 C6 1.2631 1.7525 0.2783 C.2 1 noname -0.0676 11 O1 3.5513 -1.5485 6.1368 O.2 1 noname -0.1907 12 O2 2.0467 -1.6219 4.0220 O.2 1 noname -0.1907 13 C7 4.7808 -1.9116 3.6807 C.3 1 noname 0.0605 14 N3 -0.0172 1.6676 0.7241 N.3 1 noname -0.0993 15 C8 1.1505 2.1520 -1.0636 C.2 1 noname 0.0238 16 C9 -0.8061 2.0344 -0.3281 C.2 1 noname 0.0041 17 C10 -0.4729 1.2869 1.9637 C.2 1 noname -0.0731 18 N4 -0.1237 2.3223 -1.4281 N.2 1 noname -0.2249 19 C11 -2.2063 2.0882 -0.2163 C.2 1 noname 0.0165 20 C12 -1.8671 1.2764 2.1341 C.2 1 noname -0.0293 21 C13 -2.7410 1.6796 1.0563 C.2 1 noname 0.0163 22 C14 -4.1722 1.6704 1.2538 C.2 1 noname -0.0061 23 C15 -5.0731 1.3824 0.1728 C.2 1 noname 0.0118 24 C16 -4.7779 1.9432 2.5302 C.2 1 noname -0.0265 25 N5 -6.4199 1.4036 0.4035 N.2 1 noname -0.2503 26 C17 -6.1663 1.9381 2.7872 C.2 1 noname -0.0227 27 C18 -6.9606 1.6601 1.6400 C.2 1 noname -0.0012 28 H1 3.9203 1.8588 -0.6635 H 1 noname 0.0846 29 H2 3.5866 1.2967 5.1244 H 1 noname 0.1503 30 H3 1.5262 1.0617 2.8963 H 1 noname 0.0648 31 H4 5.5070 -2.3324 4.3761 H 1 noname 0.0440 32 H5 4.3762 -2.7057 3.0532 H 1 noname 0.0440 33 H6 5.2687 -1.1656 3.0532 H 1 noname 0.0440 34 H7 1.9752 2.3146 -1.7575 H 1 noname 0.0860 35 H8 0.2230 1.0124 2.7565 H 1 noname 0.0796 36 H9 -2.8269 2.4199 -1.0487 H 1 noname 0.0666 37 H10 -2.2681 0.9574 3.0962 H 1 noname 0.0642 38 H11 -4.7307 1.1450 -0.8344 H 1 noname 0.0845 39 H12 -4.1292 2.1737 3.3753 H 1 noname 0.0630 40 H13 -6.5843 2.1302 3.7753 H 1 noname 0.0638 41 H14 -8.0480 1.6425 1.7128 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 10 15 2 16 14 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 16 18 2 21 17 20 2 22 19 21 2 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 5 28 1 32 6 29 1 33 7 30 1 34 13 31 1 35 13 32 1 36 13 33 1 37 15 34 1 38 17 35 1 39 19 36 1 40 20 37 1 41 23 38 1 42 24 39 1 43 26 40 1 44 27 41 1 @SUBSTRUCTURE 1 noname 1