@MOLECULE 56960912 31 33 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.6664 3.0027 -1.0890 Cl 1 noname -0.0749 2 O1 0.6734 -3.9491 -0.0942 O.3 1 noname -0.2859 3 O2 3.8951 8.0812 0.3819 O.3 1 noname -0.2190 4 O3 1.7200 8.6594 0.2969 O.2 1 noname -0.2596 5 N1 1.9973 1.4327 0.1299 N.2 1 noname -0.2378 6 C1 1.0469 2.4194 0.1111 C.2 1 noname 0.0050 7 C2 0.2892 -0.2998 -0.0034 C.2 1 noname 0.0065 8 C3 1.4317 3.7541 0.1618 C.2 1 noname 0.0243 9 C4 1.6839 0.1042 0.0696 C.2 1 noname 0.0185 10 C5 -0.3268 2.0821 0.0400 C.2 1 noname -0.0210 11 C6 -0.7019 0.7154 -0.0090 C.2 1 noname -0.0343 12 C7 -0.0698 -1.6753 -0.0630 C.2 1 noname -0.0072 13 C8 2.6522 4.1464 -0.3754 C.2 1 noname 0.0266 14 C9 0.5960 4.6964 0.7498 C.2 1 noname -0.0108 15 C10 2.7235 -0.8684 0.0798 C.2 1 noname -0.0032 16 C11 2.2013 6.4235 0.2633 C.2 1 noname 0.0105 17 C12 0.9799 -2.6353 -0.0446 C.2 1 noname 0.0040 18 C13 3.0370 5.4812 -0.3246 C.2 1 noname 0.0324 19 C14 0.9808 6.0311 0.8005 C.2 1 noname 0.0032 20 C15 2.3478 -2.2415 0.0249 C.2 1 noname -0.0165 21 C16 2.5861 7.7582 0.3141 C.2 1 noname 0.0858 22 H1 -1.0376 2.8134 0.0241 H 1 noname 0.0645 23 H2 -1.6889 0.4610 -0.0484 H 1 noname 0.0630 24 H3 -1.0468 -1.9633 -0.1170 H 1 noname 0.0657 25 H4 -0.2996 4.4085 1.1440 H 1 noname 0.0630 26 H5 3.7041 -0.5915 0.1250 H 1 noname 0.0646 27 H6 3.9326 5.7691 -0.7189 H 1 noname 0.0646 28 H7 0.3676 6.7226 1.2320 H 1 noname 0.0631 29 H8 3.0735 -2.9582 0.0355 H 1 noname 0.0650 30 H9 -0.2998 -4.0560 -0.1389 H 1 noname 0.2181 31 H10 4.2130 8.9224 -0.0076 H 1 noname 0.2216 @BOND 1 1 13 1 2 2 17 1 3 2 30 1 4 3 21 1 5 3 31 1 6 4 21 2 7 5 6 2 8 5 9 1 9 6 8 1 10 6 10 1 11 7 9 2 12 7 11 1 13 7 12 1 14 8 13 2 15 8 14 1 16 9 15 1 17 10 11 2 18 10 22 1 19 11 23 1 20 12 17 2 21 12 24 1 22 13 18 1 23 14 19 2 24 14 25 1 25 15 20 2 26 15 26 1 27 16 18 2 28 16 19 1 29 16 21 1 30 17 20 1 31 18 27 1 32 19 28 1 33 20 29 1 @SUBSTRUCTURE 1 noname 1