@MOLECULE 76955920 88 91 1 SMALL USER_CHARGES @ATOM 1 F1 10.6423 10.5000 -4.9659 F 1 noname -0.1636 2 O1 1.3888 3.1131 2.3179 O.3 1 noname -0.1988 3 O2 1.3694 1.5832 4.1048 O.2 1 noname -0.2533 4 O3 7.1120 8.9421 -0.0494 O.2 1 noname -0.2978 5 N1 2.9422 6.1609 0.1859 N.3 1 noname -0.3030 6 C1 1.9315 3.4248 0.9665 C.3 1 noname 0.1053 7 C2 0.9670 4.5735 0.5215 C.3 1 noname -0.0061 8 C3 3.4465 3.7999 1.0839 C.3 1 noname -0.0061 9 C4 3.6843 5.3222 1.2132 C.3 1 noname 0.0013 10 C5 1.6312 5.6800 -0.3395 C.3 1 noname 0.0013 11 C6 1.6855 2.3719 -0.0861 C.2 1 noname -0.0392 12 C7 3.7218 6.5388 -1.0098 C.3 1 noname -0.0014 13 C8 4.7957 7.5207 -0.5646 C.3 1 noname -0.0331 14 C9 0.6512 1.4518 0.1769 C.2 1 noname -0.0433 15 C10 2.3652 2.2968 -1.3483 C.2 1 noname -0.0433 16 C11 1.8080 1.8720 2.9704 C.2 1 noname 0.1432 17 C12 5.7776 7.8121 -1.6731 C.3 1 noname 0.0120 18 C13 2.7385 0.9711 2.2964 C.3 1 noname 0.0337 19 C14 0.4674 0.3431 -0.6362 C.2 1 noname -0.0436 20 C15 2.0414 1.2664 -2.2503 C.2 1 noname -0.0436 21 C16 1.0792 0.2684 -1.8941 C.2 1 noname -0.0397 22 C17 3.9982 0.8077 3.1492 C.3 1 noname -0.0439 23 C18 4.9733 -0.1363 2.4430 C.3 1 noname -0.0528 24 C19 6.9335 8.6384 -1.2599 C.2 1 noname 0.0921 25 C20 6.2330 -0.2998 3.2958 C.3 1 noname -0.0533 26 C21 0.6929 -0.7656 -2.7605 C.2 1 noname -0.0409 27 C22 7.2081 -1.2438 2.5895 C.3 1 noname -0.0533 28 C23 8.4678 -1.4072 3.4423 C.3 1 noname -0.0533 29 C24 7.8671 9.0995 -2.2328 C.2 1 noname -0.0220 30 C25 9.4429 -2.3513 2.7360 C.3 1 noname -0.0535 31 C26 -0.6304 -1.2983 -2.7224 C.2 1 noname -0.0477 32 C27 1.6219 -1.2871 -3.6881 C.2 1 noname -0.0477 33 C28 10.7027 -2.5147 3.5888 C.3 1 noname -0.0561 34 C29 8.9688 9.8899 -1.8084 C.2 1 noname -0.0020 35 C30 7.7502 8.8081 -3.6251 C.2 1 noname -0.0020 36 C31 -1.0032 -2.3369 -3.5743 C.2 1 noname -0.0576 37 C32 1.2418 -2.2951 -4.5647 C.2 1 noname -0.0576 38 C33 -0.0635 -2.8271 -4.5060 C.2 1 noname -0.0607 39 C34 11.6777 -3.4588 2.8825 C.3 1 noname -0.0654 40 C35 9.9105 10.3653 -2.7341 C.2 1 noname 0.0043 41 C36 8.6889 9.2818 -4.5487 C.2 1 noname 0.0043 42 C37 9.7698 10.0609 -4.1020 C.2 1 noname 0.0407 43 H1 3.8816 3.2899 1.9434 H 1 noname 0.0313 44 H2 3.9160 3.4907 0.1501 H 1 noname 0.0313 45 H3 0.1224 4.1489 -0.0211 H 1 noname 0.0313 46 H4 0.6415 5.0633 1.4392 H 1 noname 0.0313 47 H5 3.4093 5.6490 2.2161 H 1 noname 0.0431 48 H6 0.9477 6.5234 -0.4375 H 1 noname 0.0431 49 H7 4.7554 5.5020 1.1216 H 1 noname 0.0431 50 H8 1.8361 5.2576 -1.3232 H 1 noname 0.0431 51 H9 3.0655 7.0218 -1.7338 H 1 noname 0.0430 52 H10 4.1804 5.6724 -1.4863 H 1 noname 0.0430 53 H11 4.3268 8.4499 -0.2410 H 1 noname 0.0284 54 H12 5.3666 7.1076 0.2670 H 1 noname 0.0284 55 H13 0.0312 1.5807 0.9805 H 1 noname 0.0626 56 H14 3.0830 2.9568 -1.6345 H 1 noname 0.0626 57 H15 5.2592 8.2995 -2.4988 H 1 noname 0.0350 58 H16 6.1915 6.8891 -2.0791 H 1 noname 0.0350 59 H17 2.2659 -0.0011 2.1564 H 1 noname 0.0372 60 H18 3.0083 1.3872 1.3258 H 1 noname 0.0372 61 H19 -0.1657 -0.3745 -0.3039 H 1 noname 0.0629 62 H20 2.4929 1.2874 -3.1769 H 1 noname 0.0629 63 H21 3.7284 0.3917 4.1199 H 1 noname 0.0272 64 H22 4.4708 1.7799 3.2893 H 1 noname 0.0272 65 H23 4.5007 -1.1085 2.3029 H 1 noname 0.0267 66 H24 5.2431 0.2797 1.4723 H 1 noname 0.0267 67 H25 5.9632 -0.7158 4.2664 H 1 noname 0.0266 68 H26 6.7056 0.6724 3.4358 H 1 noname 0.0266 69 H27 6.7355 -2.2160 2.4494 H 1 noname 0.0266 70 H28 7.4779 -0.8278 1.6188 H 1 noname 0.0266 71 H29 8.1980 -1.8233 4.4130 H 1 noname 0.0266 72 H30 8.9404 -0.4351 3.5823 H 1 noname 0.0266 73 H31 8.9703 -3.3235 2.5959 H 1 noname 0.0266 74 H32 9.7127 -1.9353 1.7653 H 1 noname 0.0266 75 H33 -1.3648 -0.9521 -2.0790 H 1 noname 0.0629 76 H34 2.5981 -0.9405 -3.7351 H 1 noname 0.0629 77 H35 10.4328 -2.9308 4.5595 H 1 noname 0.0264 78 H36 11.1752 -1.5425 3.7288 H 1 noname 0.0264 79 H37 9.1071 10.1343 -0.8201 H 1 noname 0.0631 80 H38 6.9852 8.2459 -4.0142 H 1 noname 0.0631 81 H39 -1.9489 -2.7158 -3.5116 H 1 noname 0.0622 82 H40 1.9286 -2.6348 -5.2384 H 1 noname 0.0622 83 H41 -0.3312 -3.5648 -5.1360 H 1 noname 0.0622 84 H42 12.5752 -3.5752 3.4901 H 1 noname 0.0230 85 H43 11.2052 -4.4310 2.7425 H 1 noname 0.0230 86 H44 11.9476 -3.0428 1.9118 H 1 noname 0.0230 87 H45 10.6953 10.9325 -2.4000 H 1 noname 0.0653 88 H46 8.5674 9.0484 -5.5403 H 1 noname 0.0653 @BOND 1 1 42 1 2 2 6 1 3 2 16 1 4 3 16 2 5 4 24 2 6 5 9 1 7 5 10 1 8 5 12 1 9 6 7 1 10 6 8 1 11 6 11 1 12 7 10 1 13 7 45 1 14 7 46 1 15 8 9 1 16 8 43 1 17 8 44 1 18 9 47 1 19 9 49 1 20 10 48 1 21 10 50 1 22 11 14 2 23 11 15 1 24 12 13 1 25 12 51 1 26 12 52 1 27 13 17 1 28 13 53 1 29 13 54 1 30 14 19 1 31 14 55 1 32 15 20 2 33 15 56 1 34 16 18 1 35 17 24 1 36 17 57 1 37 17 58 1 38 18 22 1 39 18 59 1 40 18 60 1 41 19 21 2 42 19 61 1 43 20 21 1 44 20 62 1 45 21 26 1 46 22 23 1 47 22 63 1 48 22 64 1 49 23 25 1 50 23 65 1 51 23 66 1 52 24 29 1 53 25 27 1 54 25 67 1 55 25 68 1 56 26 31 2 57 26 32 1 58 27 28 1 59 27 69 1 60 27 70 1 61 28 30 1 62 28 71 1 63 28 72 1 64 29 34 2 65 29 35 1 66 30 33 1 67 30 73 1 68 30 74 1 69 31 36 1 70 31 75 1 71 32 37 2 72 32 76 1 73 33 39 1 74 33 77 1 75 33 78 1 76 34 40 1 77 34 79 1 78 35 41 2 79 35 80 1 80 36 38 2 81 36 81 1 82 37 38 1 83 37 82 1 84 38 83 1 85 39 84 1 86 39 85 1 87 39 86 1 88 40 42 2 89 40 87 1 90 41 42 1 91 41 88 1 @SUBSTRUCTURE 1 noname 1