@MOLECULE DB00842 31 33 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.0662 1.4565 -0.0907 Cl 1 noname -0.0844 2 C1 2.3814 1.3939 -0.1498 C.2 1 noname -0.0059 3 C2 1.7237 0.1255 -0.1289 C.2 1 noname 0.0042 4 C3 1.6342 2.6107 -0.2201 C.2 1 noname -0.0134 5 C4 0.3036 0.0952 -0.1420 C.2 1 noname 0.0044 6 C5 0.2158 2.6002 -0.2469 C.2 1 noname -0.0182 7 C6 -0.3665 -1.1351 -0.1092 C.2 1 noname 0.0123 8 C7 -0.4413 1.3317 -0.1825 C.2 1 noname 0.0054 9 N1 -1.4751 -1.3941 0.4947 N.2 1 noname -0.2313 10 C8 0.2135 -2.1629 -0.7851 C.2 1 noname -0.0298 11 N2 -1.7957 1.3375 -0.2004 N.3 1 noname -0.1228 12 C9 -2.2072 -0.5708 1.3786 C.3 1 noname 0.2206 13 C10 -0.3911 -3.4145 -0.7992 C.2 1 noname -0.0345 14 C11 1.4109 -1.9619 -1.4617 C.2 1 noname -0.0345 15 C12 -2.6321 0.8093 0.8422 C.2 1 noname 0.1564 16 O1 -1.4774 -0.4054 2.5854 O.3 1 noname -0.3645 17 C13 0.2017 -4.4649 -1.4900 C.2 1 noname -0.0532 18 C14 2.0038 -3.0123 -2.1525 C.2 1 noname -0.0532 19 O2 -3.6288 1.4233 1.2805 O.2 1 noname -0.2572 20 C15 1.3991 -4.2639 -2.1666 C.2 1 noname -0.0523 21 H1 2.2952 -0.8023 -0.1033 H 1 noname 0.0645 22 H2 2.1569 3.5665 -0.2540 H 1 noname 0.0638 23 H3 -0.3474 3.5309 -0.3144 H 1 noname 0.0640 24 H4 -2.1996 1.7538 -1.0272 H 1 noname 0.1372 25 H5 -3.0892 -1.1850 1.5603 H 1 noname 0.0965 26 H6 -1.3301 -3.5721 -0.2686 H 1 noname 0.0629 27 H7 1.8850 -0.9804 -1.4506 H 1 noname 0.0629 28 H8 -1.2583 -1.2670 2.9476 H 1 noname 0.2133 29 H9 -0.2724 -5.4464 -1.5011 H 1 noname 0.0622 30 H10 2.9427 -2.8547 -2.6831 H 1 noname 0.0622 31 H11 1.8640 -5.0876 -2.7083 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 1 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 2 21 17 20 2 22 18 20 1 23 3 21 1 24 4 22 1 25 6 23 1 26 11 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 16 28 1 31 17 29 1 32 18 30 1 33 20 31 1 @SUBSTRUCTURE 1 noname 1