@MOLECULE 119058000 45 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.3079 2.9419 -0.0754 Cl 1 noname -0.0925 2 Cl2 2.9181 0.0985 -0.7829 Cl 1 noname -0.0925 3 O1 1.8805 2.4879 2.2240 O.3 1 noname -0.3674 4 O2 0.7263 3.2530 -1.0160 O.3 1 noname -0.3459 5 O3 0.4991 -0.7645 0.8478 O.3 1 noname -0.3861 6 O4 0.6695 1.0229 -1.7501 O.3 1 noname -0.3624 7 O5 -2.1985 1.6082 4.7517 O.3 1 noname -0.3780 8 C1 -0.1600 1.6058 0.4492 C.3 1 noname 0.0663 9 C2 -0.3373 3.0077 1.1456 C.3 1 noname 0.0341 10 C3 0.5027 0.5484 1.3995 C.3 1 noname 0.1058 11 C4 0.5370 3.0128 2.4815 C.3 1 noname 0.0726 12 C5 0.8847 1.8766 -0.6341 C.3 1 noname 0.2109 13 C6 -0.1460 1.9911 3.4864 C.3 1 noname 0.0175 14 C7 1.9284 1.2106 1.4679 C.3 1 noname 0.1257 15 C8 -0.1357 0.5515 2.8316 C.3 1 noname -0.0126 16 C9 2.2625 1.5314 -0.0057 C.3 1 noname 0.2002 17 C10 -1.8372 3.3898 1.4003 C.3 1 noname -0.0393 18 C11 0.2252 3.9948 0.1056 C.3 1 noname 0.0592 19 C12 -1.5860 2.5044 3.8363 C.3 1 noname 0.0706 20 C13 -1.5057 1.1891 -0.1478 C.3 1 noname -0.0508 21 C14 -2.5403 2.7486 2.6324 C.3 1 noname -0.0230 22 C15 -1.3823 3.8841 4.4654 C.3 1 noname -0.0354 23 C16 -1.4202 1.5372 5.9373 C.3 1 noname 0.0363 24 H1 0.5171 3.9919 2.9601 H 1 noname 0.0614 25 H2 0.3952 1.9221 4.4301 H 1 noname 0.0360 26 H3 2.6980 0.5844 1.9192 H 1 noname 0.0668 27 H4 -1.1554 0.1705 2.7757 H 1 noname 0.0302 28 H5 0.3296 -0.1597 3.5141 H 1 noname 0.0302 29 H6 -2.4212 3.1873 0.5026 H 1 noname 0.0275 30 H7 -1.8220 4.4591 1.6113 H 1 noname 0.0275 31 H8 -0.5684 4.6640 -0.2267 H 1 noname 0.0574 32 H9 1.0153 4.5721 0.5858 H 1 noname 0.0574 33 H10 -1.4025 0.2195 -0.6349 H 1 noname 0.0239 34 H11 -1.8239 1.9314 -0.8798 H 1 noname 0.0239 35 H12 -2.2495 1.1196 0.6460 H 1 noname 0.0239 36 H13 -3.3690 3.3823 2.9484 H 1 noname 0.0296 37 H14 -2.8866 1.7662 2.3112 H 1 noname 0.0296 38 H15 0.9223 -1.3847 1.4776 H 1 noname 0.2109 39 H16 1.3182 1.2349 -2.4534 H 1 noname 0.2137 40 H17 -0.9115 4.5481 3.7404 H 1 noname 0.0260 41 H18 -2.3477 4.2949 4.7608 H 1 noname 0.0260 42 H19 -0.7425 3.7924 5.3431 H 1 noname 0.0260 43 H20 -1.8905 0.8493 6.6400 H 1 noname 0.0529 44 H21 -1.3534 2.5275 6.3879 H 1 noname 0.0529 45 H22 -0.4194 1.1804 5.6941 H 1 noname 0.0529 @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 38 1 9 12 6 1 10 6 39 1 11 19 7 1 12 7 23 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 24 1 24 12 16 1 25 13 15 1 26 13 19 1 27 13 25 1 28 14 16 1 29 14 26 1 30 15 27 1 31 15 28 1 32 17 21 1 33 17 29 1 34 17 30 1 35 18 31 1 36 18 32 1 37 19 21 1 38 19 22 1 39 20 33 1 40 20 34 1 41 20 35 1 42 21 36 1 43 21 37 1 44 22 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 23 44 1 49 23 45 1 @SUBSTRUCTURE 1 noname 1