@MOLECULE DB03449 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.6536 4.2050 5.2698 Cl 1 noname -0.0842 2 C1 -0.8744 5.1692 4.1256 C.2 1 noname -0.0105 3 C2 0.4177 4.8085 3.6354 C.2 1 noname -0.0187 4 C3 -1.5011 6.3614 3.6328 C.2 1 noname -0.0268 5 C4 1.0314 5.6794 2.6684 C.2 1 noname -0.0383 6 C5 -0.8879 7.2063 2.6493 C.2 1 noname -0.0490 7 C6 0.4040 6.8641 2.1457 C.2 1 noname -0.0491 8 C7 2.3954 5.4013 2.2714 C.3 1 noname 0.0206 9 N1 3.2670 6.0966 3.2255 N.3 1 noname -0.3123 10 C8 4.5300 5.7034 2.6742 C.3 1 noname -0.0004 11 C9 5.7556 6.2360 3.4577 C.3 1 noname 0.0091 12 C10 7.1009 5.9069 2.9039 C.2 1 noname -0.0780 13 C11 8.1853 6.4956 3.6383 C.2 1 noname -0.0633 14 C12 7.2971 5.1352 1.7052 C.2 1 noname -0.0633 15 C13 9.5288 6.2643 3.1908 C.2 1 noname -0.0588 16 C14 8.6174 4.9145 1.2421 C.2 1 noname -0.0588 17 C15 9.7077 5.4392 2.0242 C.2 1 noname -0.0368 18 N2 10.9814 5.0298 1.7587 N.3 1 noname -0.0105 19 C16 11.2819 3.6392 1.9804 C.2 1 noname -0.0279 20 N3 10.3779 2.7406 2.0109 N.2 1 noname -0.2626 21 C17 12.6987 3.3325 2.1679 C.2 1 noname 0.0409 22 S1 13.2946 1.7951 2.7643 S.3 1 noname -0.2079 23 C18 13.8673 4.0788 1.9668 C.2 1 noname -0.0077 24 C19 15.0143 2.1189 2.8179 C.2 1 noname 0.0134 25 C20 15.0616 3.4243 2.3093 C.2 1 noname -0.0203 26 H1 0.9158 3.9044 3.9855 H 1 noname 0.0641 27 H2 -2.4819 6.6362 4.0209 H 1 noname 0.0638 28 H3 -1.3984 8.0992 2.2883 H 1 noname 0.0623 29 H4 0.8920 7.4825 1.3924 H 1 noname 0.0626 30 H5 2.5549 4.3307 2.4003 H 1 noname 0.0478 31 H6 2.5450 5.8608 1.2943 H 1 noname 0.0478 32 H7 3.0588 6.6757 4.0264 H 1 noname 0.1225 33 H8 4.5358 4.6172 2.7642 H 1 noname 0.0431 34 H9 4.5493 6.1687 1.6887 H 1 noname 0.0431 35 H10 5.6977 7.3230 3.4024 H 1 noname 0.0329 36 H11 5.7317 5.7376 4.4268 H 1 noname 0.0329 37 H12 7.9920 7.1071 4.5197 H 1 noname 0.0626 38 H13 6.4533 4.7216 1.1529 H 1 noname 0.0626 39 H14 10.3797 6.6981 3.7161 H 1 noname 0.0639 40 H15 8.7879 4.3616 0.3183 H 1 noname 0.0639 41 H16 11.6522 5.7061 1.4230 H 1 noname 0.1357 42 H17 10.1553 2.5193 2.9709 H 1 noname 0.1888 43 H18 13.8487 5.0948 1.5725 H 1 noname 0.0638 44 H19 15.9172 1.5890 3.1215 H 1 noname 0.0739 45 H20 16.0203 3.9269 2.1809 H 1 noname 0.0631 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 21 22 1 24 21 23 2 25 22 24 1 26 23 25 1 27 24 25 2 28 3 26 1 29 4 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 10 34 1 37 11 35 1 38 11 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 18 41 1 44 20 42 1 45 23 43 1 46 24 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1