@MOLECULE 57494201 42 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.1472 -0.6449 1.8925 Cl 1 noname -0.0686 2 Cl2 3.1693 3.0716 -1.3481 Cl 1 noname -0.0859 3 O1 -7.9186 -1.9854 4.0308 O.3 1 noname -0.3788 4 O2 -4.0675 -1.1903 1.2481 O.3 1 noname -0.1995 5 O3 -10.5253 -3.2759 6.2315 O.3 1 noname -0.3792 6 O4 -0.7828 -1.0566 -0.2639 O.3 1 noname -0.2598 7 O5 -2.6756 -2.6967 0.3178 O.2 1 noname -0.2444 8 C1 -6.0137 -1.5289 2.6277 C.3 1 noname -0.0053 9 C2 -6.7254 -2.5545 3.5124 C.3 1 noname 0.0490 10 C3 -4.7280 -2.1421 2.0691 C.3 1 noname 0.0587 11 C4 -8.5791 -2.9372 4.8518 C.3 1 noname 0.0701 12 C5 -9.8648 -2.3240 5.4105 C.3 1 noname 0.0701 13 C6 -11.7185 -2.7068 6.7499 C.3 1 noname 0.0440 14 C7 -2.9038 -1.5119 0.6441 C.2 1 noname 0.1538 15 C8 -1.9118 -0.4757 0.3719 C.3 1 noname 0.1392 16 C9 0.1344 -0.0985 -0.5155 C.2 1 noname 0.0343 17 C10 -12.4302 -3.7324 7.6346 C.3 1 noname -0.0416 18 C11 1.1097 0.1955 0.4302 C.2 1 noname 0.0254 19 C12 0.1035 0.5939 -1.7204 C.2 1 noname -0.0101 20 C13 2.0541 1.1819 0.1712 C.2 1 noname 0.0137 21 C14 1.0479 1.5804 -1.9795 C.2 1 noname -0.0160 22 C15 2.0232 1.8744 -1.0337 C.2 1 noname -0.0153 23 H1 -6.6679 -1.2435 1.8039 H 1 noname 0.0314 24 H2 -5.7684 -0.6469 3.2193 H 1 noname 0.0314 25 H3 -6.9707 -3.4365 2.9208 H 1 noname 0.0567 26 H4 -6.0712 -2.8399 4.3362 H 1 noname 0.0567 27 H5 -4.9734 -3.0241 1.4776 H 1 noname 0.0573 28 H6 -4.0738 -2.4275 2.8929 H 1 noname 0.0573 29 H7 -8.8245 -3.8193 4.2603 H 1 noname 0.0590 30 H8 -7.9249 -3.2227 5.6756 H 1 noname 0.0590 31 H9 -10.5190 -2.0386 4.5867 H 1 noname 0.0590 32 H10 -9.6195 -1.4420 6.0020 H 1 noname 0.0590 33 H11 -12.3727 -2.4214 5.9261 H 1 noname 0.0563 34 H12 -11.4732 -1.8247 7.3415 H 1 noname 0.0563 35 H13 -2.3468 0.2813 -0.2806 H 1 noname 0.0682 36 H14 -1.6029 -0.0133 1.3094 H 1 noname 0.0682 37 H15 -13.3461 -3.2955 8.0325 H 1 noname 0.0254 38 H16 -12.6755 -4.6144 7.0430 H 1 noname 0.0254 39 H17 -11.7760 -4.0178 8.4584 H 1 noname 0.0254 40 H18 -0.6122 0.3782 -2.4144 H 1 noname 0.0651 41 H19 2.7697 1.3977 0.8652 H 1 noname 0.0654 42 H20 1.0252 2.0885 -2.8636 H 1 noname 0.0639 @BOND 1 1 18 1 2 2 22 1 3 3 9 1 4 3 11 1 5 4 10 1 6 4 14 1 7 5 12 1 8 5 13 1 9 6 15 1 10 6 16 1 11 7 14 2 12 8 9 1 13 8 10 1 14 8 23 1 15 8 24 1 16 9 25 1 17 9 26 1 18 10 27 1 19 10 28 1 20 11 12 1 21 11 29 1 22 11 30 1 23 12 31 1 24 12 32 1 25 13 17 1 26 13 33 1 27 13 34 1 28 14 15 1 29 15 35 1 30 15 36 1 31 16 18 2 32 16 19 1 33 17 37 1 34 17 38 1 35 17 39 1 36 18 20 1 37 19 21 2 38 19 40 1 39 20 22 2 40 20 41 1 41 21 22 1 42 21 42 1 @SUBSTRUCTURE 1 noname 1