@MOLECULE 76956442 53 55 1 SMALL USER_CHARGES @ATOM 1 F1 -1.0635 -0.7852 -11.4151 F 1 noname -0.1655 2 O1 0.7436 1.6800 -6.0651 O.3 1 noname -0.3883 3 O2 1.5473 1.0942 3.1320 O.3 1 noname -0.2750 4 N1 -1.2291 0.3450 -1.5015 N.3 1 noname -0.3007 5 N2 -0.4536 0.4146 1.2279 N.3 1 noname -0.1221 6 C1 0.1918 0.7309 -1.2468 C.3 1 noname 0.0115 7 C2 -1.9290 -0.5652 -0.5185 C.3 1 noname 0.0115 8 C3 0.5014 0.9673 0.2770 C.3 1 noname 0.0160 9 C4 -1.1713 -0.7935 0.8245 C.3 1 noname 0.0160 10 C5 -1.3496 -0.2087 -2.8493 C.3 1 noname -0.0016 11 C6 -0.9151 0.8420 -3.8730 C.3 1 noname -0.0376 12 C7 -1.0412 0.2626 -5.2834 C.3 1 noname -0.0215 13 C8 -0.7566 1.0656 2.4251 C.2 1 noname -0.0066 14 C9 -0.6067 1.3133 -6.3072 C.3 1 noname 0.0791 15 C10 0.2615 1.4229 3.3791 C.2 1 noname -0.0131 16 C11 -2.1327 1.4096 2.7041 C.2 1 noname -0.0589 17 C12 -0.7271 0.7603 -7.6531 C.2 1 noname -0.0450 18 C13 -0.0660 2.1181 4.5801 C.2 1 noname -0.0349 19 C14 -2.4860 2.0977 3.8975 C.2 1 noname -0.0753 20 C15 -1.4351 2.4457 4.8149 C.2 1 noname -0.0825 21 C16 -0.3867 1.5351 -8.7558 C.2 1 noname -0.0326 22 C17 -1.1821 -0.5409 -7.8317 C.2 1 noname -0.0326 23 C18 -0.5013 1.0087 -10.0371 C.2 1 noname -0.0050 24 C19 -1.2966 -1.0673 -9.1131 C.2 1 noname -0.0050 25 C20 -0.9562 -0.2925 -10.2158 C.2 1 noname 0.0234 26 C21 1.8200 -0.1900 3.6734 C.3 1 noname 0.0424 27 H1 0.4299 1.6331 -1.8102 H 1 noname 0.0444 28 H2 0.8059 -0.1000 -1.5943 H 1 noname 0.0444 29 H3 -2.9266 -0.1779 -0.3115 H 1 noname 0.0444 30 H4 -2.0802 -1.5406 -0.9809 H 1 noname 0.0444 31 H5 -1.8842 -1.0692 1.6016 H 1 noname 0.0448 32 H6 -0.4259 -1.5601 0.6125 H 1 noname 0.0448 33 H7 0.6219 2.0347 0.4619 H 1 noname 0.0448 34 H8 1.4798 0.5299 0.4755 H 1 noname 0.0448 35 H9 -2.3861 -0.4902 -3.0351 H 1 noname 0.0430 36 H10 -0.7125 -1.0886 -2.9389 H 1 noname 0.0430 37 H11 -1.5522 1.7219 -3.7834 H 1 noname 0.0280 38 H12 0.1214 1.1235 -3.6872 H 1 noname 0.0280 39 H13 -2.0777 -0.0189 -5.4692 H 1 noname 0.0297 40 H14 -0.4041 -0.6173 -5.3731 H 1 noname 0.0297 41 H15 -1.2438 2.1931 -6.2176 H 1 noname 0.0651 42 H16 -2.8602 1.1554 2.0359 H 1 noname 0.0640 43 H17 0.6574 2.3739 5.2522 H 1 noname 0.0650 44 H18 -3.4572 2.3374 4.0969 H 1 noname 0.0623 45 H19 1.3164 0.8889 -6.1457 H 1 noname 0.2109 46 H20 -0.0528 2.4900 -8.6247 H 1 noname 0.0627 47 H21 -1.4318 -1.1094 -7.0226 H 1 noname 0.0627 48 H22 -1.6781 2.9476 5.6690 H 1 noname 0.0623 49 H23 -0.2515 1.5773 -10.8463 H 1 noname 0.0653 50 H24 -1.6305 -2.0222 -9.2442 H 1 noname 0.0653 51 H25 2.8582 -0.4554 3.4739 H 1 noname 0.0535 52 H26 1.1617 -0.9260 3.2119 H 1 noname 0.0535 53 H27 1.6494 -0.1742 4.7498 H 1 noname 0.0535 @BOND 1 1 25 1 2 14 2 1 3 2 45 1 4 3 15 1 5 3 26 1 6 4 6 1 7 4 7 1 8 4 10 1 9 5 8 1 10 5 9 1 11 5 13 1 12 6 8 1 13 6 27 1 14 6 28 1 15 7 9 1 16 7 29 1 17 7 30 1 18 8 33 1 19 8 34 1 20 9 31 1 21 9 32 1 22 10 11 1 23 10 35 1 24 10 36 1 25 11 12 1 26 11 37 1 27 11 38 1 28 12 14 1 29 12 39 1 30 12 40 1 31 13 15 1 32 13 16 2 33 14 17 1 34 14 41 1 35 15 18 2 36 16 19 1 37 16 42 1 38 17 21 2 39 17 22 1 40 18 20 1 41 18 43 1 42 19 20 2 43 19 44 1 44 20 48 1 45 21 23 1 46 21 46 1 47 22 24 2 48 22 47 1 49 23 25 2 50 23 49 1 51 24 25 1 52 24 50 1 53 26 51 1 54 26 52 1 55 26 53 1 @SUBSTRUCTURE 1 noname 1