@MOLECULE DB06972 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4775 3.6539 -4.6858 Cl 1 noname -0.0815 2 C1 3.6196 2.5216 -3.4434 C.2 1 noname 0.0054 3 C2 4.8573 1.9588 -3.1541 C.2 1 noname 0.0174 4 C3 2.4991 2.1514 -2.7089 C.2 1 noname 0.0019 5 C4 4.9743 1.0259 -2.1304 C.2 1 noname 0.0054 6 C5 2.6162 1.2184 -1.6852 C.2 1 noname -0.0143 7 Cl2 6.4764 0.3429 -1.7793 Cl 1 noname -0.0815 8 C6 3.8538 0.6557 -1.3959 C.2 1 noname 0.0019 9 C7 1.5198 0.8562 -0.9666 C.2 1 noname 0.0563 10 C8 1.5145 -0.0943 0.1116 C.2 1 noname 0.0379 11 C9 0.2927 1.3275 -1.1551 C.2 1 noname 0.0739 12 O1 2.5000 -0.7150 0.5655 O.2 1 noname -0.2910 13 N1 0.1089 -0.1947 0.5806 N.3 1 noname -0.0574 14 C10 0.0008 2.1929 -2.0260 C.1 1 noname 0.0769 15 C11 -0.6728 0.7396 -0.2522 C.3 1 noname 0.0684 16 C12 -0.0118 0.2393 1.9888 C.3 1 noname 0.0072 17 N2 -0.2647 2.9801 -2.8183 N.1 1 noname -0.1828 18 C13 -1.3750 1.7459 0.6810 C.3 1 noname -0.0277 19 C14 -1.7095 -0.0624 -1.0639 C.3 1 noname -0.0039 20 C15 -1.2035 1.1976 2.1047 C.3 1 noname -0.0377 21 C16 -2.3932 0.8293 -1.9962 C.2 1 noname -0.0422 22 C17 -2.3254 0.5895 -3.3637 C.2 1 noname -0.0430 23 C18 -3.1118 1.9180 -1.5163 C.2 1 noname -0.0430 24 C19 -2.9763 1.4384 -4.2512 C.2 1 noname -0.0158 25 C20 -3.7626 2.7670 -2.4038 C.2 1 noname -0.0158 26 C21 -3.6949 2.5272 -3.7713 C.2 1 noname -0.0059 27 C22 -4.2998 3.3163 -4.5963 C.1 1 noname 0.0595 28 N3 -4.8374 4.0174 -5.3294 N.1 1 noname -0.1841 29 H1 5.7360 2.2491 -3.7300 H 1 noname 0.0653 30 H2 1.5286 2.5927 -2.9357 H 1 noname 0.0644 31 H3 3.9456 -0.0759 -0.5931 H 1 noname 0.0644 32 H4 -0.2504 -0.6542 2.5657 H 1 noname 0.0436 33 H5 0.8908 0.8078 2.2129 H 1 noname 0.0436 34 H6 -0.8254 2.6854 0.6247 H 1 noname 0.0290 35 H7 -2.4396 1.7225 0.4483 H 1 noname 0.0290 36 H8 -1.1660 -0.7777 -1.6811 H 1 noname 0.0339 37 H9 -2.4750 -0.4115 -0.3709 H 1 noname 0.0339 38 H10 -2.0870 0.6067 2.3463 H 1 noname 0.0280 39 H11 -0.9077 2.0246 2.7502 H 1 noname 0.0280 40 H12 -1.7619 -0.2643 -3.7400 H 1 noname 0.0625 41 H13 -3.1649 2.1061 -0.4439 H 1 noname 0.0625 42 H14 -2.9231 1.2504 -5.3236 H 1 noname 0.0636 43 H15 -4.3261 3.6208 -2.0275 H 1 noname 0.0636 @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 9 1 9 6 8 1 10 9 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 13 16 1 17 13 15 1 18 14 17 3 19 15 18 1 20 15 19 1 21 16 20 1 22 18 20 1 23 19 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 3 32 3 29 1 33 4 30 1 34 8 31 1 35 16 32 1 36 16 33 1 37 18 34 1 38 18 35 1 39 19 36 1 40 19 37 1 41 20 38 1 42 20 39 1 43 22 40 1 44 23 41 1 45 24 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1