@MOLECULE DB00903 31 31 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1340 0.0990 1.9083 Cl 1 noname -0.0587 2 C1 -0.1781 0.4410 0.5277 C.2 1 noname 0.0546 3 C2 1.2365 0.1887 0.4265 C.2 1 noname 0.0618 4 C3 -0.8590 1.0259 -0.5736 C.2 1 noname 0.0524 5 Cl2 1.8597 -0.4586 1.8732 Cl 1 noname -0.0611 6 C4 1.9754 0.4786 -0.7852 C.2 1 noname 0.0081 7 O1 -2.1842 1.3368 -0.4885 O.3 1 noname -0.2569 8 C5 -0.1869 1.2927 -1.7925 C.2 1 noname -0.0088 9 C6 3.4188 0.2963 -1.0969 C.2 1 noname 0.0703 10 C7 1.1962 1.0201 -1.8621 C.2 1 noname -0.0022 11 C8 -2.3655 2.6016 0.1783 C.3 1 noname 0.1390 12 O2 3.7898 0.6448 -2.2524 O.2 1 noname -0.2976 13 C9 4.5616 -0.2120 -0.3866 C.2 1 noname 0.0187 14 C10 -3.8494 2.7810 0.4985 C.2 1 noname 0.1487 15 C11 5.7886 -0.2773 -0.9335 C.2 1 noname -0.0494 16 C12 4.6873 -0.7322 0.9427 C.3 1 noname -0.0274 17 O3 -4.2210 2.9158 1.6844 O.2 1 noname -0.2461 18 O4 -4.7585 2.7938 -0.4993 O.3 1 noname -0.2113 19 C13 4.4483 -2.2433 0.9237 C.3 1 noname -0.0612 20 H1 -0.7194 1.6968 -2.6534 H 1 noname 0.0650 21 H2 1.6935 1.2415 -2.8065 H 1 noname 0.0631 22 H3 -1.8262 2.5219 1.1221 H 1 noname 0.0682 23 H4 -2.0846 3.3650 -0.5472 H 1 noname 0.0682 24 H5 6.2356 -1.2464 -1.1552 H 1 noname 0.0542 25 H6 6.3360 0.6389 -1.1552 H 1 noname 0.0542 26 H7 5.7252 -0.5609 1.2282 H 1 noname 0.0314 27 H8 3.8816 -0.2728 1.5153 H 1 noname 0.0314 28 H9 -4.9798 1.8918 -0.7422 H 1 noname 0.2213 29 H10 4.3895 -2.6147 1.9468 H 1 noname 0.0234 30 H11 3.5134 -2.4567 0.4054 H 1 noname 0.0234 31 H12 5.2715 -2.7349 0.4054 H 1 noname 0.0234 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 1 9 6 10 2 10 7 11 1 11 8 10 1 12 9 12 2 13 9 13 1 14 11 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 18 1 19 16 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 15 24 1 25 15 25 1 26 16 26 1 27 16 27 1 28 18 28 1 29 19 29 1 30 19 30 1 31 19 31 1 @SUBSTRUCTURE 1 noname 1