@MOLECULE DB07512 33 35 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.4586 4.0742 -3.3226 Cl 1 noname -0.0840 2 C1 6.8655 3.6864 -1.7917 C.2 1 noname -0.0095 3 C2 5.5296 3.3374 -1.6318 C.2 1 noname -0.0153 4 C3 7.7128 3.7158 -0.6901 C.2 1 noname -0.0265 5 C4 5.0409 3.0179 -0.3704 C.2 1 noname -0.0329 6 C5 7.2241 3.3962 0.5713 C.2 1 noname -0.0480 7 C6 5.8881 3.0473 0.7312 C.2 1 noname -0.0457 8 C7 3.6376 2.6514 -0.2025 C.3 1 noname 0.0785 9 O1 3.5520 1.3383 0.3313 O.3 1 noname -0.2694 10 C8 2.2545 0.9994 0.4866 C.2 1 noname 0.0195 11 C9 1.5758 0.3599 -0.5838 C.2 1 noname 0.0168 12 C10 1.6020 1.2950 1.7257 C.2 1 noname -0.0268 13 C11 0.2135 0.0241 -0.3708 C.2 1 noname 0.0357 14 C12 0.2416 0.9659 1.9539 C.2 1 noname -0.0182 15 O2 -0.5063 -0.5983 -1.3671 O.3 1 noname -0.1473 16 C13 -0.4502 0.3263 0.8933 C.2 1 noname -0.0080 17 C14 -1.8326 -0.9462 -1.2120 C.2 1 noname 0.1183 18 C15 -1.8112 -0.0309 1.0520 C.2 1 noname 0.0639 19 O3 -2.4416 -1.5098 -2.1468 O.2 1 noname -0.2557 20 C16 -2.5064 -0.6675 0.0016 C.2 1 noname 0.0958 21 C17 -2.4508 0.2406 2.2211 C.2 1 noname 0.1072 22 O4 -3.6234 -0.0661 2.3603 O.2 1 noname -0.3009 23 H1 4.8652 3.3144 -2.4956 H 1 noname 0.0641 24 H2 8.7604 3.9894 -0.8155 H 1 noname 0.0638 25 H3 7.8885 3.4193 1.4351 H 1 noname 0.0623 26 H4 5.5049 2.7967 1.7203 H 1 noname 0.0626 27 H5 3.2179 3.3163 0.5523 H 1 noname 0.0623 28 H6 3.1938 2.6068 -1.1970 H 1 noname 0.0623 29 H7 2.0774 0.1370 -1.5255 H 1 noname 0.0678 30 H8 2.1599 1.7872 2.5223 H 1 noname 0.0650 31 H9 -0.2492 1.1939 2.9000 H 1 noname 0.0631 32 H10 -3.5541 -0.9413 0.1265 H 1 noname 0.0694 33 H11 -2.0025 0.7269 3.0874 H 1 noname 0.1098 @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 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 18 20 2 24 21 22 2 25 3 23 1 26 4 24 1 27 6 25 1 28 7 26 1 29 8 27 1 30 8 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 20 32 1 35 21 33 1 @SUBSTRUCTURE 1 noname 1