@MOLECULE 50341219 51 56 1 SMALL USER_CHARGES @ATOM 1 F1 5.6068 -3.4256 1.6265 F 1 noname -0.1662 2 C1 4.5814 -2.6982 1.2920 C.2 1 noname 0.0169 3 C2 4.2208 -1.5886 2.1324 C.2 1 noname 0.0021 4 C3 3.8611 -3.0359 0.1049 C.2 1 noname -0.0020 5 C4 3.0859 -0.7857 1.7543 C.2 1 noname -0.0204 6 C5 4.9853 -1.2835 3.3382 C.3 1 noname 0.0152 7 C6 2.7807 -2.1758 -0.2772 C.2 1 noname -0.0238 8 C7 2.3759 -1.0099 0.4979 C.2 1 noname -0.0226 9 N1 1.4445 -0.0515 0.0063 N.3 1 noname -0.1162 10 C8 0.0376 -0.1538 -0.1056 C.2 1 noname 0.0144 11 C9 2.0518 1.1682 -0.2801 C.2 1 noname 0.1013 12 C10 -0.7716 -1.3394 -0.2075 C.2 1 noname 0.0164 13 C11 -0.7235 1.0865 -0.1541 C.2 1 noname 0.0113 14 O1 3.2952 1.1919 -0.4064 O.2 1 noname -0.2762 15 C12 1.3421 2.3830 -0.4365 C.2 1 noname 0.0510 16 C13 -2.2136 -1.2655 -0.1717 C.2 1 noname 0.0401 17 C14 -0.2379 -2.6130 -0.4523 C.2 1 noname -0.0116 18 C15 -2.1342 1.1352 -0.0443 C.2 1 noname 0.0094 19 C16 -0.0626 2.3351 -0.3076 C.2 1 noname 0.0024 20 N2 -2.8071 -0.0476 -0.0446 N.2 1 noname -0.2437 21 C17 -3.0877 -2.3853 -0.3437 C.2 1 noname -0.0082 22 C18 -1.0310 -3.7516 -0.7697 C.2 1 noname -0.0331 23 C19 -2.4547 -3.6158 -0.6478 C.2 1 noname -0.0284 24 C20 -0.3712 -4.9429 -1.2838 C.2 1 noname -0.0129 25 C21 -0.9587 -6.2482 -1.2031 C.2 1 noname 0.0035 26 C22 0.9197 -4.8894 -1.9538 C.2 1 noname -0.0214 27 N3 -0.2882 -7.3336 -1.7215 N.2 1 noname -0.2447 28 C23 1.6158 -6.0050 -2.4849 C.2 1 noname 0.0063 29 C24 0.9440 -7.2484 -2.3293 C.2 1 noname 0.0246 30 C25 3.0011 -5.9724 -2.5934 C.2 1 noname -0.0398 31 C26 1.5526 -8.4095 -2.7913 C.2 1 noname -0.0164 32 C27 3.7297 -7.1554 -2.5499 C.2 1 noname -0.0589 33 C28 2.9979 -8.3743 -2.8888 C.2 1 noname -0.0523 34 H1 4.1252 -3.9136 -0.4849 H 1 noname 0.0653 35 H2 2.7590 0.0047 2.4300 H 1 noname 0.0643 36 H3 5.2906 -2.2125 3.8197 H 1 noname 0.0280 37 H4 5.8697 -0.7050 3.0711 H 1 noname 0.0280 38 H5 4.3664 -0.7050 4.0242 H 1 noname 0.0280 39 H6 2.2449 -2.4182 -1.1950 H 1 noname 0.0640 40 H7 1.8578 3.3197 -0.6481 H 1 noname 0.0675 41 H8 0.8449 -2.7232 -0.3929 H 1 noname 0.0636 42 H9 -2.6929 2.0675 0.0392 H 1 noname 0.0846 43 H10 -0.6366 3.2616 -0.3266 H 1 noname 0.0631 44 H11 -4.1706 -2.3057 -0.2489 H 1 noname 0.0645 45 H12 -3.0871 -4.4915 -0.7936 H 1 noname 0.0629 46 H13 -1.9308 -6.4180 -0.7400 H 1 noname 0.0846 47 H14 1.4112 -3.9233 -2.0687 H 1 noname 0.0636 48 H15 3.5162 -5.0192 -2.7127 H 1 noname 0.0629 49 H16 0.9465 -9.2761 -3.0554 H 1 noname 0.0645 50 H17 4.7839 -7.1294 -2.2739 H 1 noname 0.0622 51 H18 3.5345 -9.2645 -3.2170 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 2 18 13 18 1 19 13 19 1 20 15 19 2 21 16 20 1 22 16 21 2 23 17 22 1 24 18 20 2 25 21 23 1 26 22 24 1 27 22 23 2 28 24 25 1 29 24 26 2 30 25 27 2 31 26 28 1 32 27 29 1 33 28 30 2 34 28 29 1 35 29 31 2 36 30 32 1 37 31 33 1 38 32 33 2 39 4 34 1 40 5 35 1 41 6 36 1 42 6 37 1 43 6 38 1 44 7 39 1 45 15 40 1 46 17 41 1 47 18 42 1 48 19 43 1 49 21 44 1 50 23 45 1 51 25 46 1 52 26 47 1 53 30 48 1 54 31 49 1 55 32 50 1 56 33 51 1 @SUBSTRUCTURE 1 noname 1