@MOLECULE 86567357 48 50 1 SMALL USER_CHARGES @ATOM 1 F1 3.9375 4.6499 5.7837 F 1 noname -0.1658 2 O1 3.2325 -1.0640 0.9478 O.2 1 noname -0.2821 3 O2 0.2316 -4.2774 1.1266 O.2 1 noname -0.2923 4 N1 1.6697 -1.7837 -0.4919 N.3 1 noname -0.0580 5 N2 1.3076 2.5875 0.6137 N.3 1 noname 0.0123 6 N3 2.1608 1.6018 0.6255 N.2 1 noname -0.2517 7 N4 -0.3543 -3.7824 -0.9817 N.3 1 noname -0.0851 8 C1 2.5820 -3.8563 -1.2913 C.3 1 noname -0.0227 9 C2 1.8370 -3.1440 -0.1606 C.3 1 noname 0.0901 10 C3 0.2223 0.6940 0.2530 C.2 1 noname 0.0233 11 C4 0.0840 2.0822 0.3928 C.2 1 noname -0.0420 12 C5 1.5750 0.4092 0.3870 C.2 1 noname 0.0706 13 C6 3.9533 -3.2067 -1.4872 C.3 1 noname -0.0608 14 C7 2.7636 -5.3324 -0.9319 C.3 1 noname -0.0608 15 C8 2.1914 -0.8333 0.2955 C.2 1 noname 0.0537 16 C9 1.6171 3.9503 0.8008 C.3 1 noname 0.0071 17 C10 0.5285 -3.7639 0.0263 C.2 1 noname 0.0414 18 C11 -0.9014 -0.1831 0.1797 C.2 1 noname -0.0222 19 C12 -1.1940 2.7201 0.4512 C.2 1 noname -0.0319 20 C13 2.2285 4.1346 2.1138 C.2 1 noname -0.0497 21 C14 -2.1869 0.4307 0.2967 C.2 1 noname -0.0508 22 C15 -2.3304 1.8533 0.4240 C.2 1 noname -0.0487 23 C16 1.6280 4.9694 3.0491 C.2 1 noname -0.0390 24 C17 3.4110 3.4754 2.4285 C.2 1 noname -0.0390 25 C18 2.2101 5.1449 4.2990 C.2 1 noname -0.0066 26 C19 3.9931 3.6509 3.6785 C.2 1 noname -0.0066 27 C20 3.3926 4.4856 4.6138 C.2 1 noname 0.0189 28 H1 2.0064 -3.7751 -2.2134 H 1 noname 0.0318 29 H2 2.4126 -3.2252 0.7614 H 1 noname 0.0569 30 H3 1.1768 -1.5359 -1.2898 H 1 noname 0.1322 31 H4 4.4840 -3.7142 -2.2927 H 1 noname 0.0234 32 H5 3.2943 -5.8399 -1.7374 H 1 noname 0.0234 33 H6 1.7867 -5.7952 -0.7923 H 1 noname 0.0234 34 H7 3.3392 -5.4136 -0.0098 H 1 noname 0.0234 35 H8 3.8239 -2.1551 -1.7433 H 1 noname 0.0234 36 H9 4.5289 -3.2879 -0.5651 H 1 noname 0.0234 37 H10 0.7038 4.5421 0.7390 H 1 noname 0.0541 38 H11 2.3132 4.2744 0.0272 H 1 noname 0.0541 39 H12 -0.7933 -1.1892 0.0514 H 1 noname 0.0630 40 H13 -1.2894 3.7340 0.5088 H 1 noname 0.0643 41 H14 -3.2651 2.2551 0.4968 H 1 noname 0.0623 42 H15 -3.0215 -0.1556 0.2896 H 1 noname 0.0622 43 H16 -0.1239 -3.3840 -1.8355 H 1 noname 0.1271 44 H17 -1.2237 -4.1943 -0.8575 H 1 noname 0.1271 45 H18 0.7602 5.4531 2.8181 H 1 noname 0.0627 46 H19 3.8517 2.8629 1.7422 H 1 noname 0.0627 47 H20 1.7694 5.7574 4.9854 H 1 noname 0.0653 48 H21 4.8609 3.1672 3.9094 H 1 noname 0.0653 @BOND 1 1 27 1 2 2 15 2 3 3 17 2 4 4 9 1 5 4 15 1 6 4 30 1 7 5 6 1 8 5 11 1 9 5 16 1 10 6 12 2 11 7 17 1 12 7 43 1 13 7 44 1 14 8 9 1 15 8 13 1 16 8 14 1 17 8 28 1 18 9 17 1 19 9 29 1 20 10 11 1 21 10 12 1 22 10 18 2 23 11 19 2 24 12 15 1 25 13 31 1 26 13 35 1 27 13 36 1 28 14 32 1 29 14 33 1 30 14 34 1 31 16 20 1 32 16 37 1 33 16 38 1 34 18 21 1 35 18 39 1 36 19 22 1 37 19 40 1 38 20 23 2 39 20 24 1 40 21 22 2 41 21 42 1 42 22 41 1 43 23 25 1 44 23 45 1 45 24 26 2 46 24 46 1 47 25 27 2 48 25 47 1 49 26 27 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1