@MOLECULE DB03496 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.6966 -1.3090 -0.2784 Cl 1 noname -0.0765 2 C1 5.5171 -0.2220 0.7171 C.2 1 noname 0.0114 3 C2 4.7933 0.8455 1.3607 C.2 1 noname 0.0039 4 C3 6.9289 -0.3665 0.9170 C.2 1 noname -0.0206 5 C4 3.3814 0.9804 1.1143 C.2 1 noname 0.0182 6 C5 5.4995 1.7528 2.2381 C.2 1 noname -0.0259 7 C6 7.5954 0.5630 1.7751 C.2 1 noname -0.0452 8 O1 2.6135 -0.1304 0.8510 O.3 1 noname -0.1932 9 C7 2.7429 2.2576 1.1320 C.2 1 noname 0.0740 10 C8 6.9054 1.6177 2.4453 C.2 1 noname -0.0511 11 C9 1.2564 -0.1184 0.6135 C.2 1 noname 0.0544 12 C10 1.3592 2.3347 0.9045 C.2 1 noname 0.0946 13 C11 0.6278 1.1678 0.6556 C.2 1 noname 0.0255 14 C12 0.4777 -1.2788 0.3241 C.2 1 noname 0.0068 15 O2 0.7821 3.4433 0.9243 O.2 1 noname -0.2919 16 C13 -0.7680 1.2939 0.4272 C.2 1 noname 0.0459 17 C14 -0.9139 -1.1098 0.0488 C.2 1 noname 0.0297 18 C15 1.1354 -2.6213 0.3575 C.3 1 noname 0.0521 19 O3 -1.3593 2.5048 0.5086 O.3 1 noname -0.2763 20 C16 -1.5408 0.1456 0.1133 C.2 1 noname -0.0021 21 O4 -1.6501 -2.1914 -0.2839 O.3 1 noname -0.2804 22 C17 1.9613 -2.8727 -0.9391 C.3 1 noname 0.0739 23 C18 0.2654 -3.7994 0.8952 C.3 1 noname -0.0308 24 O5 1.5046 -2.0057 -1.9668 O.3 1 noname -0.3910 25 C19 1.9371 -4.3556 -1.4560 C.3 1 noname 0.0246 26 C20 -0.3837 -4.5891 -0.2889 C.3 1 noname -0.0013 27 N1 0.5740 -4.9901 -1.3803 N.3 1 noname -0.3037 28 C21 0.7123 -6.4455 -1.3968 C.3 1 noname -0.0132 29 H1 7.4841 -1.1662 0.4268 H 1 noname 0.0638 30 H2 4.9637 2.5513 2.7514 H 1 noname 0.0630 31 H3 8.6705 0.4639 1.9242 H 1 noname 0.0623 32 H4 3.3094 3.1699 1.3184 H 1 noname 0.0691 33 H5 7.4404 2.3047 3.1009 H 1 noname 0.0622 34 H6 1.8557 -2.5322 1.1707 H 1 noname 0.0381 35 H7 -1.4755 2.7428 1.4314 H 1 noname 0.2182 36 H8 -2.6109 0.2275 -0.0775 H 1 noname 0.0677 37 H9 -1.9502 -2.6322 0.5143 H 1 noname 0.2182 38 H10 2.9941 -2.5846 -0.7432 H 1 noname 0.0620 39 H11 0.9496 -4.4882 1.3907 H 1 noname 0.0287 40 H12 -0.5541 -3.3484 1.4548 H 1 noname 0.0287 41 H13 1.1772 -2.5272 -2.7034 H 1 noname 0.2105 42 H14 2.1770 -4.3219 -2.5187 H 1 noname 0.0457 43 H15 2.5596 -4.9359 -0.7749 H 1 noname 0.0457 44 H16 -0.7418 -5.5299 0.1291 H 1 noname 0.0430 45 H17 -1.0833 -3.9042 -0.7680 H 1 noname 0.0430 46 H18 0.7478 -6.8187 -0.3733 H 1 noname 0.0394 47 H19 -0.1398 -6.8856 -1.9147 H 1 noname 0.0394 48 H20 1.6322 -6.7172 -1.9147 H 1 noname 0.0394 @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 5 8 1 8 5 9 2 9 6 10 2 10 7 10 1 11 8 11 1 12 9 12 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 13 1 17 13 16 1 18 14 17 2 19 18 14 1 20 16 19 1 21 16 20 2 22 17 21 1 23 17 20 1 24 18 22 1 25 18 23 1 26 22 24 1 27 22 25 1 28 23 26 1 29 25 27 1 30 26 27 1 31 27 28 1 32 4 29 1 33 6 30 1 34 7 31 1 35 9 32 1 36 10 33 1 37 18 34 1 38 19 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 28 46 1 50 28 47 1 51 28 48 1 @SUBSTRUCTURE 1 noname 1