@MOLECULE 109374092 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0437 0.2966 3.8735 Cl 1 noname -0.1160 2 Cl2 1.5988 -2.8182 1.3315 Cl 1 noname -0.1209 3 F1 -1.3222 2.2888 -0.5719 F 1 noname -0.2424 4 O1 3.5414 1.0591 4.6633 O.3 1 noname -0.3785 5 O2 4.0880 3.3509 3.4767 O.3 1 noname -0.3895 6 O3 5.6415 -0.7041 4.6952 O.2 1 noname -0.2768 7 O4 7.4289 0.5796 2.5350 O.3 1 noname -0.2023 8 O5 -5.2742 -0.0972 0.4134 O.2 1 noname -0.3030 9 O6 9.0992 0.6788 1.0274 O.2 1 noname -0.2548 10 C1 3.3804 -0.0769 2.5120 C.3 1 noname 0.0109 11 C2 2.3918 1.0470 2.0024 C.3 1 noname -0.0253 12 C3 1.1323 0.4762 1.2568 C.3 1 noname -0.0128 13 C4 0.2397 -0.4235 2.2370 C.3 1 noname 0.0768 14 C5 4.2628 0.8553 3.4435 C.3 1 noname 0.1564 15 C6 2.6392 -1.2664 3.2053 C.3 1 noname -0.0260 16 C7 3.3224 2.1724 1.4965 C.3 1 noname -0.0199 17 C8 1.2314 -1.6607 2.6224 C.3 1 noname 0.0549 18 C9 4.3639 2.2216 2.6465 C.3 1 noname 0.0909 19 C10 -1.3031 -0.6070 1.6593 C.3 1 noname 0.0310 20 C11 0.3295 1.5982 0.5930 C.3 1 noname -0.0128 21 C12 4.1925 -0.8100 1.3828 C.3 1 noname -0.0560 22 C13 -0.7566 1.0555 -0.3327 C.3 1 noname 0.1229 23 C14 -1.6691 0.1661 0.3959 C.2 1 noname -0.0060 24 C15 5.6105 0.3386 4.0065 C.2 1 noname 0.1767 25 C16 -1.5619 -2.1199 1.4658 C.3 1 noname -0.0504 26 C17 -2.4387 -0.3175 2.5929 C.2 1 noname -0.0385 27 C18 -2.9673 0.3398 -0.0057 C.2 1 noname 0.0329 28 C19 6.8443 1.0696 3.7327 C.3 1 noname 0.1180 29 C20 -3.7053 -0.0407 2.2257 C.2 1 noname 0.0171 30 C21 -4.1051 0.0521 0.8300 C.2 1 noname 0.0666 31 C22 8.5846 1.1102 2.0818 C.2 1 noname 0.1405 32 C23 9.2334 2.1877 2.8231 C.3 1 noname 0.0220 33 H1 1.9336 1.6311 2.8113 H 1 noname 0.0314 34 H2 1.4847 -0.1329 0.4190 H 1 noname 0.0326 35 H3 2.5470 -1.0646 4.2724 H 1 noname 0.0289 36 H4 3.2856 -2.1434 3.1729 H 1 noname 0.0289 37 H5 2.7717 3.1124 1.4646 H 1 noname 0.0297 38 H6 3.8018 1.8772 0.5631 H 1 noname 0.0297 39 H7 0.7972 -2.2757 3.4141 H 1 noname 0.0490 40 H8 5.3296 2.3819 2.1723 H 1 noname 0.0635 41 H9 -0.1267 2.2223 1.3615 H 1 noname 0.0303 42 H10 0.9889 2.2135 -0.0192 H 1 noname 0.0303 43 H11 4.8414 -1.5619 1.8318 H 1 noname 0.0237 44 H12 3.5005 -1.2926 0.6926 H 1 noname 0.0237 45 H13 4.7984 -0.0837 0.8412 H 1 noname 0.0237 46 H14 -0.3271 0.6515 -1.2625 H 1 noname 0.0709 47 H15 -2.5723 -2.2700 1.0855 H 1 noname 0.0243 48 H16 -1.4537 -2.6322 2.4218 H 1 noname 0.0243 49 H17 -0.8420 -2.5235 0.7538 H 1 noname 0.0243 50 H18 -2.2415 -0.3308 3.5630 H 1 noname 0.0587 51 H19 4.0648 1.6337 5.2603 H 1 noname 0.2116 52 H20 4.7329 3.3797 4.2140 H 1 noname 0.2105 53 H21 -3.1326 0.6816 -0.9200 H 1 noname 0.0664 54 H22 6.6208 2.1305 3.6204 H 1 noname 0.0657 55 H23 7.5402 0.9305 4.5600 H 1 noname 0.0657 56 H24 -4.3866 0.1044 2.9293 H 1 noname 0.0660 57 H25 9.3112 3.0701 2.1879 H 1 noname 0.0336 58 H26 8.6427 2.4275 3.7072 H 1 noname 0.0336 59 H27 10.2306 1.8701 3.1276 H 1 noname 0.0336 @BOND 1 13 1 1 2 17 2 1 3 22 3 1 4 14 4 1 5 4 51 1 6 18 5 1 7 5 52 1 8 6 24 2 9 7 28 1 10 7 31 1 11 8 30 2 12 9 31 2 13 10 11 1 14 10 14 1 15 10 15 1 16 10 21 1 17 11 12 1 18 11 16 1 19 11 33 1 20 12 13 1 21 12 20 1 22 12 34 1 23 13 17 1 24 13 19 1 25 14 18 1 26 14 24 1 27 15 17 1 28 15 35 1 29 15 36 1 30 16 18 1 31 16 37 1 32 16 38 1 33 17 39 1 34 18 40 1 35 19 23 1 36 19 25 1 37 19 26 1 38 20 22 1 39 20 41 1 40 20 42 1 41 21 43 1 42 21 44 1 43 21 45 1 44 22 23 1 45 22 46 1 46 23 27 2 47 24 28 1 48 25 47 1 49 25 48 1 50 25 49 1 51 26 29 2 52 26 50 1 53 27 30 1 54 27 53 1 55 28 54 1 56 28 55 1 57 29 30 1 58 29 56 1 59 31 32 1 60 32 57 1 61 32 58 1 62 32 59 1 @SUBSTRUCTURE 1 noname 1