@MOLECULE 119057999 42 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.8885 0.0428 -0.5427 Cl 1 noname -0.0925 2 Cl2 3.2783 2.8862 0.1647 Cl 1 noname -0.0925 3 O1 2.0769 0.8521 -3.0362 O.3 1 noname -0.3674 4 O2 0.2168 0.5652 -0.0575 O.3 1 noname -0.3459 5 O3 1.5513 4.4070 -1.8253 O.3 1 noname -0.3861 6 O4 0.7256 2.7236 0.7158 O.3 1 noname -0.3624 7 O5 -1.0493 2.8749 -6.1885 O.3 1 noname -0.3896 8 C1 0.1387 2.3654 -1.6063 C.3 1 noname 0.0663 9 C2 -0.3413 1.0678 -2.3597 C.3 1 noname 0.0341 10 C3 1.2439 3.1423 -2.4034 C.3 1 noname 0.1058 11 C4 0.7004 0.7587 -3.5295 C.3 1 noname 0.0726 12 C5 0.8522 1.8156 -0.3706 C.3 1 noname 0.2109 13 C6 0.5433 1.9137 -4.6072 C.3 1 noname 0.0172 14 C7 2.3874 2.0725 -2.2490 C.3 1 noname 0.1257 15 C8 0.8854 3.2974 -3.9219 C.3 1 noname -0.0126 16 C9 2.3544 1.7039 -0.7494 C.3 1 noname 0.2002 17 C10 -1.8208 1.1584 -2.8727 C.3 1 noname -0.0393 18 C11 -0.2922 -0.0164 -1.2666 C.3 1 noname 0.0592 19 C12 -0.9045 1.8586 -5.2074 C.3 1 noname 0.0675 20 C13 -1.0940 3.1912 -1.2328 C.3 1 noname -0.0508 21 C14 -2.0756 1.9516 -4.1877 C.3 1 noname -0.0233 22 C15 -1.0321 0.4667 -5.8299 C.3 1 noname -0.0357 23 H1 0.4613 -0.1793 -4.0305 H 1 noname 0.0614 24 H2 1.2298 1.7879 -5.4444 H 1 noname 0.0360 25 H3 3.3764 2.4197 -2.5479 H 1 noname 0.0668 26 H4 0.0379 3.9747 -4.0278 H 1 noname 0.0302 27 H5 1.6543 3.8127 -4.4973 H 1 noname 0.0302 28 H6 -2.4564 1.5544 -2.0806 H 1 noname 0.0275 29 H7 -2.0998 0.1310 -3.1065 H 1 noname 0.0275 30 H8 -1.2970 -0.4002 -1.0902 H 1 noname 0.0574 31 H9 0.3511 -0.8210 -1.6226 H 1 noname 0.0574 32 H10 -0.7812 4.0948 -0.7096 H 1 noname 0.0239 33 H11 -1.6361 3.4647 -2.1380 H 1 noname 0.0239 34 H12 -1.7430 2.6023 -0.5846 H 1 noname 0.0239 35 H13 -2.9935 1.5950 -4.6551 H 1 noname 0.0296 36 H14 -2.1520 3.0010 -3.9032 H 1 noname 0.0296 37 H15 2.2441 4.8501 -2.3584 H 1 noname 0.2109 38 H16 1.1500 2.3413 1.5121 H 1 noname 0.2137 39 H17 -0.9168 -0.2902 -5.0541 H 1 noname 0.0260 40 H18 -2.0130 0.3648 -6.2941 H 1 noname 0.0260 41 H19 -0.2573 0.3340 -6.5850 H 1 noname 0.0260 42 H20 -1.9540 2.8405 -6.5636 H 1 noname 0.2108 @BOND 1 1 16 1 2 2 16 1 3 3 11 1 4 3 14 1 5 4 12 1 6 4 18 1 7 5 10 1 8 5 37 1 9 12 6 1 10 6 38 1 11 19 7 1 12 7 42 1 13 8 9 1 14 8 10 1 15 8 12 1 16 8 20 1 17 9 11 1 18 9 17 1 19 9 18 1 20 10 14 1 21 10 15 1 22 11 13 1 23 11 23 1 24 12 16 1 25 13 15 1 26 13 19 1 27 13 24 1 28 14 16 1 29 14 25 1 30 15 26 1 31 15 27 1 32 17 21 1 33 17 28 1 34 17 29 1 35 18 30 1 36 18 31 1 37 19 21 1 38 19 22 1 39 20 32 1 40 20 33 1 41 20 34 1 42 21 35 1 43 21 36 1 44 22 39 1 45 22 40 1 46 22 41 1 @SUBSTRUCTURE 1 noname 1