@MOLECULE 77107968 64 68 1 SMALL USER_CHARGES @ATOM 1 S1 -2.5775 1.3538 0.9700 S.3 1 noname -0.0349 2 F1 0.9772 -4.0912 -5.3931 F 1 noname -0.1514 3 F2 2.7889 -4.8549 -3.5558 F 1 noname -0.1524 4 O1 -1.1478 10.0209 1.2784 O.3 1 noname -0.3728 5 O2 1.2393 6.1725 2.6288 O.3 1 noname -0.3882 6 O3 -0.1694 7.9425 3.7414 O.3 1 noname -0.3875 7 O4 -1.2246 13.1126 3.2119 O.3 1 noname -0.3938 8 N1 0.2457 2.2127 -3.1429 N.3 1 noname -0.0864 9 N2 -0.0217 5.6968 -0.2036 N.3 1 noname 0.0775 10 N3 0.7140 6.0010 -1.2413 N.2 1 noname -0.2109 11 N4 0.7870 5.0058 -2.0826 N.2 1 noname -0.1438 12 N5 -1.0374 1.9483 -1.1757 N.2 1 noname -0.2334 13 N6 -1.2748 3.6561 0.4299 N.2 1 noname -0.2174 14 C1 1.5826 0.5156 -4.1917 C.3 1 noname 0.0247 15 C2 1.0340 1.0743 -2.8772 C.3 1 noname 0.0204 16 C3 2.4835 1.3520 -3.2807 C.3 1 noname -0.0283 17 C4 -0.3837 6.5277 0.8860 C.3 1 noname 0.0229 18 C5 0.7819 7.1210 1.6761 C.3 1 noname 0.1032 19 C6 -1.1102 7.7852 0.3999 C.3 1 noname -0.0006 20 C7 -1.1563 8.6505 1.6504 C.3 1 noname 0.0881 21 C8 0.1428 8.3159 2.4074 C.3 1 noname 0.1080 22 C9 1.9005 -0.8995 -4.0241 C.2 1 noname -0.0424 23 C10 -0.2348 2.7019 -1.9917 C.2 1 noname 0.0948 24 C11 -0.4718 4.4361 -0.3518 C.2 1 noname 0.1489 25 C12 0.0649 4.0157 -1.5688 C.2 1 noname 0.0397 26 C13 1.2673 -1.8522 -4.8137 C.2 1 noname 0.0062 27 C14 2.8363 -1.2939 -3.0751 C.2 1 noname -0.0485 28 C15 -1.1908 10.8285 2.4456 C.3 1 noname 0.0703 29 C16 1.5699 -3.1995 -4.6541 C.2 1 noname 0.0683 30 C17 3.1389 -2.6412 -2.9155 C.2 1 noname 0.0054 31 C18 -1.5672 2.3855 0.0172 C.2 1 noname 0.0925 32 C19 2.5057 -3.5940 -3.7051 C.2 1 noname 0.0628 33 C20 -1.1816 12.3050 2.0447 C.3 1 noname 0.0666 34 C21 -2.0977 -0.3616 0.7107 C.3 1 noname 0.0008 35 C22 -2.9912 -1.2740 1.5534 C.3 1 noname -0.0465 36 C23 -2.5834 -2.7321 1.3329 C.3 1 noname -0.0646 37 H1 1.4023 1.0244 -5.1386 H 1 noname 0.0369 38 H2 0.8587 0.3611 -2.0718 H 1 noname 0.0475 39 H3 2.5625 2.3640 -3.6778 H 1 noname 0.0289 40 H4 3.2616 0.8226 -2.7309 H 1 noname 0.0289 41 H5 -1.0003 5.9659 1.5933 H 1 noname 0.0557 42 H6 1.5207 7.4775 0.9584 H 1 noname 0.0649 43 H7 -2.1255 7.5253 0.1003 H 1 noname 0.0315 44 H8 -0.5174 8.2798 -0.3695 H 1 noname 0.0315 45 H9 -2.0100 8.3899 2.2760 H 1 noname 0.0632 46 H10 0.8503 9.1451 2.3994 H 1 noname 0.0655 47 H11 0.7890 2.8875 -3.5793 H 1 noname 0.1300 48 H12 0.5806 -1.5627 -5.5101 H 1 noname 0.0657 49 H13 3.3010 -0.5948 -2.4957 H 1 noname 0.0626 50 H14 1.9868 6.5530 3.1356 H 1 noname 0.2106 51 H15 -0.5762 8.7030 4.2068 H 1 noname 0.2106 52 H16 -2.1000 10.6097 3.0055 H 1 noname 0.0590 53 H17 -0.3211 10.6153 3.0671 H 1 noname 0.0590 54 H18 3.8256 -2.9307 -2.2191 H 1 noname 0.0654 55 H19 -2.0513 12.5182 1.4232 H 1 noname 0.0587 56 H20 -0.2724 12.5239 1.4848 H 1 noname 0.0587 57 H21 -2.2109 -0.6151 -0.3434 H 1 noname 0.0384 58 H22 -1.0576 -0.4968 1.0073 H 1 noname 0.0384 59 H23 -1.2187 14.0584 2.9551 H 1 noname 0.2101 60 H24 -4.0313 -1.1388 1.2568 H 1 noname 0.0272 61 H25 -2.8781 -1.0205 2.6075 H 1 noname 0.0272 62 H26 -3.2199 -3.3821 1.9333 H 1 noname 0.0231 63 H27 -2.6965 -2.9856 0.2789 H 1 noname 0.0231 64 H28 -1.5433 -2.8674 1.6296 H 1 noname 0.0231 @BOND 1 1 31 1 2 1 34 1 3 2 29 1 4 3 32 1 5 20 4 1 6 4 28 1 7 18 5 1 8 5 50 1 9 21 6 1 10 6 51 1 11 7 33 1 12 7 59 1 13 15 8 1 14 8 23 1 15 8 47 1 16 9 10 1 17 17 9 1 18 9 24 1 19 10 11 2 20 11 25 1 21 12 23 1 22 12 31 2 23 13 24 2 24 13 31 1 25 14 15 1 26 14 16 1 27 14 22 1 28 14 37 1 29 15 16 1 30 15 38 1 31 16 39 1 32 16 40 1 33 17 18 1 34 17 19 1 35 17 41 1 36 18 21 1 37 18 42 1 38 19 20 1 39 19 43 1 40 19 44 1 41 20 21 1 42 20 45 1 43 21 46 1 44 22 26 2 45 22 27 1 46 23 25 2 47 24 25 1 48 26 29 1 49 26 48 1 50 27 30 2 51 27 49 1 52 28 33 1 53 28 52 1 54 28 53 1 55 29 32 2 56 30 32 1 57 30 54 1 58 33 55 1 59 33 56 1 60 34 35 1 61 34 57 1 62 34 58 1 63 35 36 1 64 35 60 1 65 35 61 1 66 36 62 1 67 36 63 1 68 36 64 1 @SUBSTRUCTURE 1 noname 1