@MOLECULE 76958276 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.3187 3.3583 1.4213 Cl 1 noname -0.0832 2 F1 7.2816 -0.2775 -3.9571 F 1 noname -0.1655 3 O1 4.0955 -0.4232 0.3449 O.2 1 noname -0.2948 4 N1 7.8107 0.1943 3.9301 N.3 1 noname -0.3062 5 N2 2.8044 -2.1860 0.7824 N.3 1 noname -0.0670 6 C1 6.4330 -1.1157 1.5556 C.3 1 noname 0.0060 7 C2 7.6578 -1.8047 2.2779 C.3 1 noname -0.0301 8 C3 6.0793 0.3433 2.1356 C.3 1 noname -0.0301 9 C4 5.1477 -1.9835 1.7891 C.3 1 noname 0.0312 10 C5 8.5305 -0.8113 3.0732 C.3 1 noname -0.0012 11 C6 6.3991 0.5339 3.6075 C.3 1 noname -0.0012 12 C7 6.7705 -1.0634 0.0588 C.2 1 noname -0.0544 13 C8 3.9725 -1.5159 0.9748 C.2 1 noname 0.0435 14 C9 7.9515 -0.0671 5.3768 C.3 1 noname -0.0133 15 C10 7.7645 -0.1476 -0.3556 C.2 1 noname -0.0388 16 C11 6.0781 -1.8085 -0.9471 C.2 1 noname -0.0388 17 C12 1.8244 -1.6214 -0.1586 C.3 1 noname 0.0396 18 C13 7.9684 0.0994 -1.7242 C.2 1 noname -0.0068 19 C14 6.1326 -1.4169 -2.2820 C.2 1 noname -0.0068 20 C15 2.5687 -3.3168 1.6370 C.3 1 noname -0.0051 21 C16 1.0078 -0.6022 0.6215 C.2 1 noname -0.0227 22 C17 7.1242 -0.5019 -2.6790 C.2 1 noname 0.0229 23 C18 1.1943 -2.5957 -1.1997 C.3 1 noname -0.0449 24 C19 -0.1262 -0.9640 1.4067 C.2 1 noname -0.0296 25 C20 1.4513 0.7612 0.6560 C.2 1 noname -0.0127 26 C21 -0.7880 0.0457 2.1721 C.2 1 noname -0.0296 27 C22 -0.6060 -2.2892 1.4669 C.2 1 noname -0.0449 28 C23 0.7937 1.7487 1.4111 C.2 1 noname -0.0050 29 C24 -0.3366 1.3780 2.1586 C.2 1 noname -0.0127 30 C25 -1.9598 -0.2910 2.8934 C.2 1 noname -0.0456 31 C26 -1.6904 -2.6254 2.2935 C.2 1 noname -0.0565 32 C27 -2.4022 -1.6202 2.9748 C.2 1 noname -0.0567 33 H1 5.0261 0.6274 2.1044 H 1 noname 0.0289 34 H2 6.5610 1.1401 1.5908 H 1 noname 0.0289 35 H3 7.3364 -2.6098 2.9517 H 1 noname 0.0289 36 H4 8.3193 -2.2944 1.5514 H 1 noname 0.0289 37 H5 4.8567 -2.0260 2.8439 H 1 noname 0.0370 38 H6 5.3822 -3.0203 1.4911 H 1 noname 0.0370 39 H7 5.6778 -0.0555 4.1916 H 1 noname 0.0430 40 H8 6.2288 1.5980 3.8334 H 1 noname 0.0430 41 H9 9.2200 -1.4249 3.6496 H 1 noname 0.0430 42 H10 9.1657 -0.2578 2.3868 H 1 noname 0.0430 43 H11 7.4488 0.7000 5.9693 H 1 noname 0.0394 44 H12 7.5113 -1.0422 5.5951 H 1 noname 0.0394 45 H13 9.0047 -0.0678 5.6480 H 1 noname 0.0394 46 H14 8.3304 0.3686 0.3265 H 1 noname 0.0626 47 H15 5.4647 -2.5990 -0.7467 H 1 noname 0.0626 48 H16 2.3237 -1.0329 -0.9530 H 1 noname 0.0520 49 H17 8.7135 0.7406 -1.9897 H 1 noname 0.0653 50 H18 5.4409 -1.7982 -2.9498 H 1 noname 0.0653 51 H19 1.7120 -3.9535 1.4084 H 1 noname 0.0399 52 H20 2.5072 -2.9830 2.6728 H 1 noname 0.0399 53 H21 3.4806 -3.9140 1.6266 H 1 noname 0.0399 54 H22 0.4912 -2.0500 -1.8289 H 1 noname 0.0250 55 H23 0.6693 -3.3956 -0.6774 H 1 noname 0.0250 56 H24 1.9818 -3.0229 -1.8205 H 1 noname 0.0250 57 H25 2.2797 1.0840 0.1315 H 1 noname 0.0641 58 H26 -0.1924 -3.0472 0.9151 H 1 noname 0.0629 59 H27 -0.8483 2.1113 2.6764 H 1 noname 0.0644 60 H28 -2.5343 0.4479 3.3296 H 1 noname 0.0629 61 H29 -1.9768 -3.5939 2.4051 H 1 noname 0.0622 62 H30 -3.2839 -1.8547 3.4743 H 1 noname 0.0622 @BOND 1 1 28 1 2 2 22 1 3 3 13 2 4 4 10 1 5 4 11 1 6 4 14 1 7 5 13 1 8 17 5 1 9 5 20 1 10 6 7 1 11 6 8 1 12 6 9 1 13 6 12 1 14 7 10 1 15 7 35 1 16 7 36 1 17 8 11 1 18 8 33 1 19 8 34 1 20 9 13 1 21 9 37 1 22 9 38 1 23 10 41 1 24 10 42 1 25 11 39 1 26 11 40 1 27 12 15 2 28 12 16 1 29 14 43 1 30 14 44 1 31 14 45 1 32 15 18 1 33 15 46 1 34 16 19 2 35 16 47 1 36 17 21 1 37 17 23 1 38 17 48 1 39 18 22 2 40 18 49 1 41 19 22 1 42 19 50 1 43 20 51 1 44 20 52 1 45 20 53 1 46 21 24 1 47 21 25 2 48 23 54 1 49 23 55 1 50 23 56 1 51 24 26 1 52 24 27 2 53 25 28 1 54 25 57 1 55 26 29 1 56 26 30 2 57 27 31 1 58 27 58 1 59 28 29 2 60 29 59 1 61 30 32 1 62 30 60 1 63 31 32 2 64 31 61 1 65 32 62 1 @SUBSTRUCTURE 1 noname 1