@MOLECULE DB01023 44 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5585 -0.2982 -0.7036 Cl 1 noname -0.0706 2 C1 1.3100 -0.1746 -1.8313 C.2 1 noname 0.0256 3 C2 1.5788 0.3648 -3.1297 C.2 1 noname 0.0196 4 C3 -0.0082 -0.6103 -1.4800 C.2 1 noname -0.0080 5 Cl2 3.1289 0.8844 -3.5459 Cl 1 noname -0.0729 6 C4 0.4998 0.4523 -4.0662 C.2 1 noname -0.0193 7 C5 -1.0708 -0.5427 -2.4502 C.2 1 noname -0.0422 8 C6 -0.1629 -1.0221 -0.0696 C.3 1 noname 0.0500 9 C7 -0.8215 -0.0028 -3.7576 C.2 1 noname -0.0485 10 C8 0.1539 -2.4347 0.2031 C.2 1 noname 0.0727 11 C9 -1.4012 -0.5867 0.6000 C.2 1 noname 0.0725 12 C10 -0.6024 -3.1739 1.0388 C.2 1 noname -0.0548 13 C11 1.2312 -3.0044 -0.4006 C.2 1 noname 0.1067 14 C12 -2.0699 -1.4074 1.4285 C.2 1 noname -0.0548 15 C13 -1.8760 0.6679 0.3758 C.2 1 noname 0.1060 16 N1 -1.6628 -2.6597 1.6736 N.3 1 noname -0.0460 17 C14 -0.2624 -4.5462 1.2533 C.3 1 noname -0.0289 18 O1 1.6000 -2.6061 -1.5266 O.2 1 noname -0.2568 19 O2 1.9023 -4.0002 0.2163 O.3 1 noname -0.2069 20 C15 -3.2548 -0.9276 2.0693 C.3 1 noname -0.0289 21 O3 -1.0836 1.5985 0.1142 O.2 1 noname -0.2570 22 O4 -3.2031 0.9080 0.4359 O.3 1 noname -0.2091 23 C16 3.0272 -4.5951 -0.4140 C.3 1 noname 0.0539 24 C17 -3.6989 2.2179 0.2018 C.3 1 noname 0.0457 25 C18 3.5995 -5.6885 0.4904 C.3 1 noname -0.0409 26 H1 0.6911 0.8811 -5.0498 H 1 noname 0.0638 27 H2 -2.0677 -0.9015 -2.1941 H 1 noname 0.0626 28 H3 0.6244 -0.4414 0.4110 H 1 noname 0.0458 29 H4 -1.6176 0.0603 -4.4995 H 1 noname 0.0623 30 H5 -2.1622 -3.2240 2.3462 H 1 noname 0.1335 31 H6 -0.2131 -4.7453 2.3238 H 1 noname 0.0290 32 H7 -1.0213 -5.1838 0.7998 H 1 noname 0.0290 33 H8 0.7064 -4.7556 0.7998 H 1 noname 0.0290 34 H9 -3.1291 -0.9785 3.1508 H 1 noname 0.0290 35 H10 -3.4353 0.1057 1.7728 H 1 noname 0.0290 36 H11 -4.1033 -1.5442 1.7728 H 1 noname 0.0290 37 H12 2.6382 -5.0709 -1.3142 H 1 noname 0.0570 38 H13 3.7692 -3.8008 -0.4945 H 1 noname 0.0570 39 H14 -3.8857 2.7115 1.1556 H 1 noname 0.0536 40 H15 -2.9634 2.7889 -0.3648 H 1 noname 0.0536 41 H16 -4.6281 2.1589 -0.3648 H 1 noname 0.0536 42 H17 3.4537 -5.4099 1.5341 H 1 noname 0.0254 43 H18 3.0878 -6.6299 0.2907 H 1 noname 0.0254 44 H19 4.6648 -5.8044 0.2907 H 1 noname 0.0254 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 8 4 1 8 6 9 2 9 7 9 1 10 8 10 1 11 8 11 1 12 10 12 2 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 1 21 14 16 1 22 15 21 2 23 15 22 1 24 19 23 1 25 22 24 1 26 23 25 1 27 6 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 35 20 34 1 36 20 35 1 37 20 36 1 38 23 37 1 39 23 38 1 40 24 39 1 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @SUBSTRUCTURE 1 noname 1