@MOLECULE 21079 46 49 1 SMALL USER_CHARGES @ATOM 1 F1 -10.4017 1.6141 -1.2101 F 1 noname -0.1601 2 C1 -9.7534 1.1886 -2.2547 C.2 1 noname 0.0348 3 C2 -8.5200 0.5663 -2.1013 C.2 1 noname 0.0261 4 C3 -10.2941 1.3563 -3.5242 C.2 1 noname -0.0042 5 N1 -7.9987 0.4046 -0.8775 N.3 1 noname -0.1127 6 C4 -7.8273 0.1116 -3.2174 C.2 1 noname -0.0254 7 C5 -9.6014 0.9017 -4.6403 C.2 1 noname -0.0512 8 C6 -6.8097 -0.1954 -0.7296 C.2 1 noname 0.1216 9 C7 -8.3680 0.2794 -4.4869 C.2 1 noname -0.0546 10 O1 -6.1868 -0.6042 -1.7333 O.2 1 noname -0.2542 11 N2 -6.2884 -0.3571 0.4942 N.3 1 noname -0.1258 12 C8 -7.6405 -0.1981 -5.6592 C.3 1 noname -0.0022 13 C9 -5.0994 -0.9570 0.6421 C.2 1 noname -0.0168 14 C10 -4.6918 -1.9258 -0.2675 C.2 1 noname -0.0293 15 C11 -4.2735 -0.6106 1.7051 C.2 1 noname -0.0293 16 C12 -3.4584 -2.5481 -0.1141 C.2 1 noname -0.0361 17 C13 -3.0402 -1.2329 1.8586 C.2 1 noname -0.0361 18 C14 -2.6326 -2.2017 0.9489 C.2 1 noname -0.0385 19 C15 -1.3992 -2.8240 1.1023 C.2 1 noname -0.0021 20 C16 -0.5196 -2.4997 2.1783 C.2 1 noname 0.0254 21 C17 -0.9394 -3.8262 0.1903 C.2 1 noname -0.0390 22 C18 -0.7463 -1.7632 3.3346 C.2 1 noname 0.0521 23 C19 0.7443 -3.0909 2.3186 C.2 1 noname -0.0536 24 C20 0.3522 -4.4387 0.3372 C.2 1 noname -0.0451 25 N3 0.3502 -1.9498 4.0993 N.2 1 noname -0.3634 26 N4 -1.8249 -1.0244 3.6283 N.3 1 noname -0.1060 27 N5 1.2346 -2.7017 3.5062 N.3 1 noname -0.0622 28 C21 1.2378 -4.0679 1.3984 C.2 1 noname -0.0356 29 H1 -11.2613 1.8443 -3.6445 H 1 noname 0.0653 30 H2 -8.5020 0.7349 -0.0665 H 1 noname 0.1386 31 H3 -6.8601 -0.3764 -3.0971 H 1 noname 0.0643 32 H4 -10.0254 1.0332 -5.6358 H 1 noname 0.0626 33 H5 -6.7917 -0.0268 1.3052 H 1 noname 0.1385 34 H6 -7.6366 -1.2881 -5.6653 H 1 noname 0.0279 35 H7 -8.1270 0.1686 -6.5630 H 1 noname 0.0279 36 H8 -6.6146 0.1686 -5.6244 H 1 noname 0.0279 37 H9 -5.3394 -2.1975 -1.1012 H 1 noname 0.0639 38 H10 -4.5931 0.1491 2.4185 H 1 noname 0.0639 39 H11 -3.1388 -3.3078 -0.8275 H 1 noname 0.0629 40 H12 -2.3926 -0.9612 2.6922 H 1 noname 0.0629 41 H13 -1.5862 -4.1293 -0.6331 H 1 noname 0.0629 42 H14 0.6678 -5.2027 -0.3733 H 1 noname 0.0623 43 H15 -1.7371 -0.0243 3.7390 H 1 noname 0.1258 44 H16 -2.7258 -1.4675 3.7390 H 1 noname 0.1258 45 H17 2.1356 -2.9393 3.8959 H 1 noname 0.1755 46 H18 2.2313 -4.5046 1.5001 H 1 noname 0.0643 @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 1 8 6 9 2 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 11 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 1 29 23 28 2 30 24 28 1 31 25 27 1 32 4 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 11 33 1 37 12 34 1 38 12 35 1 39 12 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 21 41 1 45 24 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1