@MOLECULE 66976666 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 2.9901 -4.5185 0.6722 F 1 noname -0.1661 2 F2 4.6744 -4.4383 2.2750 F 1 noname -0.1661 3 F3 5.0677 -4.6035 0.1818 F 1 noname -0.1661 4 O1 12.1988 -1.8591 3.0428 O.3 1 noname -0.3786 5 O2 10.3502 3.8488 3.8622 O.3 1 noname -0.2171 6 O3 8.3967 4.7648 3.3686 O.2 1 noname -0.2567 7 N1 10.4104 -0.5716 1.3654 N.3 1 noname -0.1287 8 N2 6.0446 1.7111 0.5336 N.3 1 noname -0.0259 9 N3 6.5762 3.4067 1.8160 N.2 1 noname -0.2357 10 C1 7.2964 1.4703 0.9726 C.2 1 noname -0.0544 11 C2 9.4856 0.4667 1.4354 C.2 1 noname -0.0044 12 C3 10.0429 -1.9337 1.7114 C.3 1 noname 0.0267 13 C4 11.8012 -0.3103 1.0696 C.3 1 noname 0.0267 14 C5 7.6277 2.5635 1.7668 C.2 1 noname 0.0131 15 C6 8.2277 0.4139 0.7825 C.2 1 noname -0.0245 16 C7 5.2689 0.8893 -0.3303 C.3 1 noname -0.0111 17 C8 11.1629 -2.6933 2.4826 C.3 1 noname 0.0599 18 C9 12.6529 -0.7025 2.2970 C.3 1 noname 0.0599 19 C10 5.6059 2.8835 1.0559 C.2 1 noname -0.0272 20 C11 8.8726 2.6928 2.3880 C.2 1 noname 0.0377 21 C12 9.7799 1.6166 2.2194 C.2 1 noname -0.0019 22 C13 4.5534 -0.1698 0.4917 C.2 1 noname -0.0462 23 C14 4.7959 -1.5686 0.3046 C.2 1 noname -0.0225 24 C15 4.2852 3.5099 0.8725 C.3 1 noname 0.0446 25 C16 3.5934 0.2649 1.4784 C.2 1 noname -0.0582 26 C17 4.0773 -2.4980 1.1173 C.2 1 noname -0.0172 27 C18 9.1897 3.8058 3.1916 C.2 1 noname 0.0980 28 C19 5.7868 -1.9386 -0.7410 C.3 1 noname 0.0076 29 C20 2.8852 -0.6360 2.2718 C.2 1 noname -0.0614 30 C21 3.1278 -2.0173 2.0909 C.2 1 noname -0.0357 31 C22 4.2185 -3.9931 1.0437 C.3 1 noname 0.4163 32 H1 9.8104 -2.4788 0.7926 H 1 noname 0.0458 33 H2 9.1379 -1.9260 2.3287 H 1 noname 0.0458 34 H3 12.1003 -0.9025 0.2049 H 1 noname 0.0458 35 H4 11.9858 0.7375 0.8104 H 1 noname 0.0458 36 H5 7.9939 -0.3669 0.1786 H 1 noname 0.0660 37 H6 5.9832 0.5719 -1.0826 H 1 noname 0.0524 38 H7 4.5427 1.4074 -0.9575 H 1 noname 0.0524 39 H8 11.6226 -3.4418 1.8409 H 1 noname 0.0579 40 H9 10.7142 -3.2303 3.3149 H 1 noname 0.0579 41 H10 13.6879 -0.8380 1.9890 H 1 noname 0.0579 42 H11 12.6465 0.1259 3.0039 H 1 noname 0.0579 43 H12 10.6728 1.6434 2.7003 H 1 noname 0.0648 44 H13 4.4078 4.4776 0.4067 H 1 noname 0.0309 45 H14 3.6170 2.9446 0.2288 H 1 noname 0.0309 46 H15 3.7993 3.5940 1.8472 H 1 noname 0.0309 47 H16 3.3791 1.2433 1.6669 H 1 noname 0.0626 48 H17 6.0596 -2.9435 -0.9417 H 1 noname 0.0280 49 H18 5.5335 -1.4374 -1.6752 H 1 noname 0.0280 50 H19 6.6961 -1.4086 -0.4576 H 1 noname 0.0280 51 H20 2.2105 -0.2836 2.9683 H 1 noname 0.0622 52 H21 2.5873 -2.6453 2.6903 H 1 noname 0.0628 53 H22 10.4965 4.4974 4.5887 H 1 noname 0.2216 @BOND 1 1 31 1 2 2 31 1 3 3 31 1 4 4 17 1 5 4 18 1 6 5 27 1 7 5 53 1 8 6 27 2 9 7 11 1 10 7 12 1 11 7 13 1 12 8 10 1 13 8 16 1 14 8 19 1 15 9 14 1 16 9 19 2 17 10 14 1 18 10 15 2 19 11 15 1 20 11 21 2 21 12 17 1 22 12 32 1 23 12 33 1 24 13 18 1 25 13 34 1 26 13 35 1 27 14 20 2 28 15 36 1 29 16 22 1 30 16 37 1 31 16 38 1 32 17 39 1 33 17 40 1 34 18 41 1 35 18 42 1 36 19 24 1 37 20 21 1 38 20 27 1 39 21 43 1 40 22 23 2 41 22 25 1 42 23 26 1 43 23 28 1 44 24 44 1 45 24 45 1 46 24 46 1 47 25 29 2 48 25 47 1 49 26 30 2 50 26 31 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 30 1 55 29 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1