@MOLECULE 91617590 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6783 -1.3073 -3.9045 Cl 1 noname -0.0845 2 O1 -0.8613 -1.6475 1.1076 O.3 1 noname -0.3673 3 N1 -1.0931 -5.2752 0.6538 N.3 1 noname -0.3009 4 C1 -1.4091 -6.4154 1.5617 C.3 1 noname -0.0017 5 C2 0.0754 -5.3608 -0.2887 C.3 1 noname -0.0017 6 C3 -0.7093 -7.7580 1.1785 C.3 1 noname -0.0403 7 C4 1.2485 -6.2083 0.2612 C.3 1 noname -0.0403 8 C5 0.7663 -7.6047 0.7119 C.3 1 noname -0.0509 9 C6 -1.0587 -4.0738 1.4717 C.3 1 noname 0.0218 10 C7 -1.4220 -2.8662 0.6076 C.3 1 noname 0.0607 11 C8 -0.8090 -0.6195 0.0815 C.3 1 noname 0.1077 12 C9 0.2763 -0.8906 -0.9380 C.2 1 noname -0.0363 13 C10 -0.6277 0.6885 0.7911 C.2 1 noname -0.0404 14 C11 1.5200 -1.4999 -0.5327 C.2 1 noname -0.0372 15 C12 0.1186 -0.4213 -2.2928 C.2 1 noname -0.0372 16 C13 -1.5997 1.0726 1.7891 C.2 1 noname -0.0477 17 C14 0.4768 1.5793 0.5097 C.2 1 noname -0.0477 18 C15 2.5914 -1.6383 -1.4679 C.2 1 noname -0.0233 19 C16 1.1842 -0.5567 -3.2347 C.2 1 noname -0.0233 20 C17 -1.4729 2.3084 2.4938 C.2 1 noname -0.0580 21 C18 0.6145 2.8180 1.2015 C.2 1 noname -0.0580 22 C19 2.4091 -1.1587 -2.8031 C.2 1 noname -0.0119 23 C20 -0.3667 3.1570 2.1840 C.2 1 noname -0.0610 24 H1 -2.4883 -6.5649 1.5951 H 1 noname 0.0430 25 H2 -1.0491 -6.1240 2.5484 H 1 noname 0.0430 26 H3 -0.2558 -5.7739 -1.2415 H 1 noname 0.0430 27 H4 0.4502 -4.3598 -0.5025 H 1 noname 0.0430 28 H5 1.7054 -5.6918 1.1054 H 1 noname 0.0279 29 H6 2.0406 -6.2966 -0.4823 H 1 noname 0.0279 30 H7 -1.2859 -8.2594 0.4012 H 1 noname 0.0279 31 H8 -0.7530 -8.4443 2.0241 H 1 noname 0.0279 32 H9 0.9769 -8.3323 -0.0720 H 1 noname 0.0267 33 H10 1.4086 -7.8617 1.5542 H 1 noname 0.0267 34 H11 -1.7776 -4.1676 2.2856 H 1 noname 0.0454 35 H12 -0.0736 -3.9238 1.9134 H 1 noname 0.0454 36 H13 -2.5065 -2.7716 0.5530 H 1 noname 0.0580 37 H14 -1.0350 -2.9991 -0.4027 H 1 noname 0.0580 38 H15 -1.7928 -0.5726 -0.4239 H 1 noname 0.0706 39 H16 1.6346 -1.8330 0.4245 H 1 noname 0.0627 40 H17 -0.7598 0.0102 -2.5804 H 1 noname 0.0627 41 H18 -2.3850 0.4542 1.9925 H 1 noname 0.0626 42 H19 1.1671 1.3172 -0.1940 H 1 noname 0.0626 43 H20 3.4714 -2.0717 -1.1881 H 1 noname 0.0638 44 H21 1.0745 -0.2310 -4.1951 H 1 noname 0.0638 45 H22 -2.1562 2.5785 3.2013 H 1 noname 0.0622 46 H23 1.3927 3.4459 1.0006 H 1 noname 0.0622 47 H24 -0.2730 4.0409 2.6843 H 1 noname 0.0622 @BOND 1 1 22 1 2 2 10 1 3 11 2 1 4 3 4 1 5 3 5 1 6 3 9 1 7 4 6 1 8 4 24 1 9 4 25 1 10 5 7 1 11 5 26 1 12 5 27 1 13 6 8 1 14 6 30 1 15 6 31 1 16 7 8 1 17 7 28 1 18 7 29 1 19 8 32 1 20 8 33 1 21 9 10 1 22 9 34 1 23 9 35 1 24 10 36 1 25 10 37 1 26 11 12 1 27 11 13 1 28 11 38 1 29 12 14 2 30 12 15 1 31 13 16 2 32 13 17 1 33 14 18 1 34 14 39 1 35 15 19 2 36 15 40 1 37 16 20 1 38 16 41 1 39 17 21 2 40 17 42 1 41 18 22 2 42 18 43 1 43 19 22 1 44 19 44 1 45 20 23 2 46 20 45 1 47 21 23 1 48 21 46 1 49 23 47 1 @SUBSTRUCTURE 1 noname 1