@MOLECULE DB07565 43 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.9188 -0.4659 0.4884 Cl 1 noname -0.0951 2 C1 -3.8845 -2.1203 -0.1023 C.3 1 noname 0.1801 3 Cl2 -4.5227 -2.1713 -1.7385 Cl 1 noname -0.0951 4 C2 -2.5088 -2.6091 -0.1010 C.2 1 noname 0.0561 5 O1 -2.2017 -3.6098 0.5821 O.2 1 noname -0.2850 6 N1 -1.5753 -1.9849 -0.8322 N.3 1 noname -0.0638 7 C3 -0.2467 -2.4570 -0.8310 C.3 1 noname 0.0683 8 C4 0.1587 -2.8429 -2.2549 C.3 1 noname 0.0971 9 C5 0.6846 -1.3578 -0.3158 C.3 1 noname 0.0750 10 O2 -0.7057 -3.8630 -2.7331 O.3 1 noname -0.3865 11 C6 1.5344 -3.3317 -2.2537 C.2 1 noname -0.0081 12 O3 0.3084 -0.9997 1.0058 O.3 1 noname -0.2057 13 C7 1.7912 -4.6844 -2.0629 C.2 1 noname -0.0205 14 C8 2.5874 -2.4444 -2.4433 C.2 1 noname -0.0205 15 C9 0.9939 -0.0428 1.6669 C.2 1 noname 0.1406 16 C10 3.1010 -5.1498 -2.0617 C.2 1 noname 0.0298 17 C11 3.8972 -2.9098 -2.4421 C.2 1 noname 0.0298 18 O4 0.6627 0.2725 2.8302 O.2 1 noname -0.2539 19 C12 2.1221 0.6237 1.0231 C.3 1 noname 0.0430 20 C13 4.1540 -4.2625 -2.2514 C.2 1 noname 0.0354 21 C14 3.3906 0.3879 1.8453 C.3 1 noname 0.0428 22 N2 5.3837 -4.6994 -2.2502 N.2 1 noname -0.0156 23 C15 4.5188 1.0544 1.2015 C.2 1 noname 0.1350 24 O5 5.6699 -5.6321 -1.6136 O.2 1 noname -0.1448 25 O6 6.2649 -4.1102 -2.9405 O.3 1 noname -0.1448 26 O7 5.5062 0.3874 0.8239 O.2 1 noname -0.2558 27 O8 4.4956 2.3911 1.0139 O.3 1 noname -0.2188 28 H1 -4.3404 -2.8427 0.5747 H 1 noname 0.0743 29 H2 -1.8653 -1.1804 -1.3696 H 1 noname 0.1316 30 H3 -0.2526 -3.3216 -0.1673 H 1 noname 0.0524 31 H4 0.0803 -2.0118 -2.9558 H 1 noname 0.0669 32 H5 1.6868 -1.7776 -0.2291 H 1 noname 0.0590 33 H6 0.5181 -0.4645 -0.9177 H 1 noname 0.0590 34 H7 -1.0975 -4.3254 -1.9887 H 1 noname 0.2109 35 H8 0.9655 -5.3802 -1.9142 H 1 noname 0.0627 36 H9 2.3861 -1.3837 -2.5929 H 1 noname 0.0627 37 H10 3.3023 -6.2105 -1.9121 H 1 noname 0.0647 38 H11 4.7230 -2.2140 -2.5908 H 1 noname 0.0647 39 H12 2.2554 0.1266 0.0622 H 1 noname 0.0378 40 H13 1.9002 1.6903 1.0587 H 1 noname 0.0378 41 H14 3.2573 0.8850 2.8061 H 1 noname 0.0378 42 H15 3.6125 -0.6787 1.8096 H 1 noname 0.0378 43 H16 4.4879 2.8337 1.8657 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 7 6 1 7 7 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 11 13 2 13 11 14 1 14 12 15 1 15 13 16 1 16 14 17 2 17 15 18 2 18 15 19 1 19 16 20 2 20 17 20 1 21 19 21 1 22 20 22 1 23 21 23 1 24 22 24 2 25 22 25 1 26 23 26 2 27 23 27 1 28 2 28 1 29 6 29 1 30 7 30 1 31 8 31 1 32 9 32 1 33 9 33 1 34 10 34 1 35 13 35 1 36 14 36 1 37 16 37 1 38 17 38 1 39 19 39 1 40 19 40 1 41 21 41 1 42 21 42 1 43 27 43 1 @SUBSTRUCTURE 1 noname 1