@MOLECULE 118796498 51 52 1 SMALL USER_CHARGES @ATOM 1 F1 4.8545 -4.5465 -3.8607 F 1 noname -0.2509 2 O1 1.7439 4.3037 0.4560 O.2 1 noname -0.2934 3 O2 -1.8070 4.9496 2.6935 O.2 1 noname -0.2923 4 N1 1.0280 0.2591 0.1577 N.3 1 noname -0.0341 5 N2 -0.4852 4.6118 0.1425 N.3 1 noname -0.0677 6 N3 -2.9527 6.5179 1.5803 N.3 1 noname -0.0851 7 C1 1.8194 -0.9189 0.2054 C.3 1 noname -0.0538 8 C2 -0.3068 0.3295 0.0001 C.2 1 noname -0.0728 9 C3 2.2776 -1.2733 -1.2235 C.3 1 noname -0.0369 10 C4 -0.6606 5.8707 0.8050 C.3 1 noname 0.0901 11 C5 -0.7617 7.0229 -0.2585 C.3 1 noname -0.0227 12 C6 0.4755 2.4328 0.0970 C.2 1 noname 0.0069 13 C7 -0.6974 1.6716 -0.0415 C.2 1 noname -0.0116 14 C8 1.5148 1.5134 0.2322 C.2 1 noname -0.0603 15 C9 3.1189 -2.5647 -1.1937 C.3 1 noname -0.0493 16 C10 0.6108 3.8200 0.2144 C.2 1 noname 0.0234 17 C11 3.5932 -2.9352 -2.6140 C.3 1 noname -0.0245 18 C12 -1.2786 -0.6931 -0.0962 C.2 1 noname -0.0415 19 C13 0.3768 6.9846 -1.3090 C.3 1 noname -0.0608 20 C14 -0.7256 8.4567 0.3262 C.3 1 noname -0.0608 21 C15 -2.0589 2.0147 -0.1544 C.2 1 noname -0.0336 22 C16 -1.8345 5.7489 1.7251 C.2 1 noname 0.0414 23 C17 -2.6365 -0.3459 -0.1794 C.2 1 noname -0.0508 24 C18 -3.0271 0.9997 -0.2169 C.2 1 noname -0.0531 25 C19 4.4352 -4.2220 -2.5961 C.3 1 noname 0.0895 26 H1 1.2449 -1.7442 0.6283 H 1 noname 0.0472 27 H2 2.6848 -0.7656 0.8532 H 1 noname 0.0472 28 H3 0.2008 6.0608 1.4558 H 1 noname 0.0569 29 H4 1.4050 -1.4148 -1.8701 H 1 noname 0.0283 30 H5 2.8733 -0.4512 -1.6341 H 1 noname 0.0283 31 H6 -1.6749 6.8240 -0.8315 H 1 noname 0.0318 32 H7 2.4982 1.7567 0.3959 H 1 noname 0.0799 33 H8 2.5085 -3.3740 -0.7772 H 1 noname 0.0268 34 H9 3.9816 -2.4077 -0.5369 H 1 noname 0.0268 35 H10 -1.2250 4.2998 -0.3891 H 1 noname 0.1322 36 H11 2.7238 -3.0837 -3.2604 H 1 noname 0.0293 37 H12 4.1950 -2.1177 -3.0206 H 1 noname 0.0293 38 H13 -1.0087 -1.6728 -0.1002 H 1 noname 0.0642 39 H14 -1.0272 9.1753 -0.4389 H 1 noname 0.0234 40 H15 -1.3011 8.5753 1.2369 H 1 noname 0.0234 41 H16 0.2487 7.8062 -2.0138 H 1 noname 0.0234 42 H17 0.3438 6.0367 -1.8461 H 1 noname 0.0234 43 H18 1.3387 7.0840 -0.8061 H 1 noname 0.0234 44 H19 0.3071 8.6584 0.6106 H 1 noname 0.0234 45 H20 -2.4010 2.9684 -0.1884 H 1 noname 0.0629 46 H21 -3.3547 -1.0744 -0.1976 H 1 noname 0.0623 47 H22 -4.0134 1.2649 -0.2783 H 1 noname 0.0622 48 H23 3.8402 -5.0398 -2.1895 H 1 noname 0.0623 49 H24 5.3047 -4.0689 -1.9569 H 1 noname 0.0623 50 H25 -3.0662 7.0406 0.7664 H 1 noname 0.1271 51 H26 -3.6267 6.5315 2.2863 H 1 noname 0.1271 @BOND 1 1 25 1 2 2 16 2 3 3 22 2 4 4 7 1 5 4 8 1 6 4 14 1 7 10 5 1 8 5 16 1 9 5 35 1 10 6 22 1 11 6 50 1 12 6 51 1 13 7 9 1 14 7 26 1 15 7 27 1 16 8 13 1 17 8 18 2 18 9 15 1 19 9 29 1 20 9 30 1 21 10 11 1 22 10 22 1 23 10 28 1 24 11 19 1 25 11 20 1 26 11 31 1 27 12 13 1 28 12 14 2 29 12 16 1 30 13 21 2 31 14 32 1 32 15 17 1 33 15 33 1 34 15 34 1 35 17 25 1 36 17 36 1 37 17 37 1 38 18 23 1 39 18 38 1 40 19 41 1 41 19 42 1 42 19 43 1 43 20 39 1 44 20 40 1 45 20 44 1 46 21 24 1 47 21 45 1 48 23 24 2 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 @SUBSTRUCTURE 1 noname 1