@MOLECULE 71750948 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 -5.5554 -2.6002 6.9186 F 1 noname 0.0000 2 F2 -3.5089 -2.3142 7.7804 F 1 noname 0.0000 3 F3 -4.3139 -4.3800 7.4694 F 1 noname 0.0000 4 O1 -0.6067 -4.5822 1.8439 O.2 1 noname 0.0000 5 O2 5.7298 -8.7953 -5.9666 O.3 1 noname 0.0000 6 N1 -2.8445 -0.7139 2.7379 N.3 1 noname 0.0000 7 N2 -2.2378 -5.5182 3.2236 N.3 1 noname 0.0000 8 N3 1.5977 -8.1045 -0.6045 N.3 1 noname 0.0000 9 N4 -2.3118 0.6715 1.0640 N.2 1 noname 0.0000 10 N5 1.9415 -7.9716 -2.9436 N.2 1 noname 0.0000 11 N6 -0.2353 -7.7739 -2.1038 N.2 1 noname 0.0000 12 N7 4.6188 -8.1963 -6.0510 N.2 1 noname 0.0000 13 C1 -3.0224 -1.8808 3.5148 C.2 1 noname 0.0000 14 C2 -2.7245 -4.3530 3.7023 C.2 1 noname 0.0000 15 C3 -3.7125 -3.1234 5.6242 C.2 1 noname 0.0000 16 C4 -2.6349 -3.1393 2.9661 C.2 1 noname 0.0000 17 C5 -3.5568 -1.9258 4.8571 C.2 1 noname 0.0000 18 C6 -3.2852 -4.3337 5.0113 C.2 1 noname 0.0000 19 C7 -0.8339 -6.9155 1.7847 C.2 1 noname 0.0000 20 C8 0.7105 -8.1432 0.4009 C.2 1 noname 0.0000 21 C9 0.0463 -9.3666 0.7319 C.2 1 noname 0.0000 22 C10 0.2983 -6.9004 0.9426 C.2 1 noname 0.0000 23 C11 -1.1917 -5.6054 2.2603 C.2 1 noname 0.0000 24 C12 -3.1676 0.5527 3.0830 C.2 1 noname 0.0000 25 C13 -1.5323 -8.1229 2.0965 C.2 1 noname 0.0000 26 C14 -1.0914 -9.3730 1.5858 C.2 1 noname 0.0000 27 C15 -4.2813 -3.1041 6.9686 C.3 1 noname 0.0000 28 C16 -2.3155 -0.5968 1.4859 C.2 1 noname 0.0000 29 C17 -2.8390 1.4119 2.0426 C.2 1 noname 0.0000 30 C18 0.5433 -10.6260 0.1855 C.3 1 noname 0.0000 31 C19 1.1202 -7.9384 -1.8717 C.2 1 noname 0.0000 32 C20 -3.0341 2.8586 2.0223 C.3 1 noname 0.0000 33 C21 1.4442 -7.9036 -4.2148 C.2 1 noname 0.0000 34 C22 2.3718 -7.8661 -5.2780 C.2 1 noname 0.0000 35 C23 0.0435 -7.7297 -4.4322 C.2 1 noname 0.0000 36 C24 -0.8079 -7.6516 -3.3283 C.2 1 noname 0.0000 37 C25 3.5887 -8.6438 -5.2690 C.2 1 noname 0.0000 38 C26 2.2653 -6.7990 -6.2292 C.2 1 noname 0.0000 39 C27 3.3041 -6.4312 -7.1150 C.2 1 noname 0.0000 40 C28 4.5230 -7.1332 -6.9259 C.2 1 noname 0.0000 41 H1 -2.2804 -3.1699 2.0102 H 1 noname 0.0000 42 H2 -3.8418 -1.0452 5.2859 H 1 noname 0.0000 43 H3 -3.3831 -5.2108 5.5227 H 1 noname 0.0000 44 H4 -2.6230 -6.3444 3.5551 H 1 noname 0.0000 45 H5 0.7966 -6.0353 0.7335 H 1 noname 0.0000 46 H6 -3.5873 0.8335 3.9693 H 1 noname 0.0000 47 H7 -2.3584 -8.0865 2.6937 H 1 noname 0.0000 48 H8 -1.5717 -10.2413 1.8222 H 1 noname 0.0000 49 H9 -1.9650 -1.3825 0.9379 H 1 noname 0.0000 50 H10 2.1586 -8.8952 -0.5714 H 1 noname 0.0000 51 H11 -0.2377 -11.0960 -0.4122 H 1 noname 0.0000 52 H12 0.8251 -11.2904 1.0023 H 1 noname 0.0000 53 H13 1.4134 -10.4317 -0.4416 H 1 noname 0.0000 54 H14 -3.6915 3.1250 1.1948 H 1 noname 0.0000 55 H15 -3.4851 3.1777 2.9619 H 1 noname 0.0000 56 H16 -2.0711 3.3533 1.8951 H 1 noname 0.0000 57 H17 -0.3292 -7.6637 -5.3794 H 1 noname 0.0000 58 H18 3.6740 -9.4642 -4.7215 H 1 noname 0.0000 59 H19 1.4165 -6.2910 -6.2681 H 1 noname 0.0000 60 H20 -1.8121 -7.5093 -3.4368 H 1 noname 0.0000 61 H21 3.1901 -5.7381 -7.8127 H 1 noname 0.0000 62 H22 5.3249 -6.8532 -7.4344 H 1 noname 0.0000 63 H23 5.6595 -9.5236 -5.3147 H 1 noname 0.0000 @BOND 1 1 27 1 2 2 27 1 3 3 27 1 4 4 23 2 5 5 12 1 6 5 63 1 7 6 13 1 8 6 24 1 9 6 28 1 10 7 14 1 11 7 23 1 12 7 44 1 13 8 20 1 14 8 31 1 15 8 50 1 16 9 28 2 17 9 29 1 18 10 31 1 19 10 33 2 20 11 31 2 21 11 36 1 22 12 37 1 23 12 40 2 24 13 16 1 25 13 17 2 26 14 16 2 27 14 18 1 28 15 17 1 29 15 18 2 30 15 27 1 31 16 41 1 32 17 42 1 33 18 43 1 34 19 22 2 35 19 23 1 36 19 25 1 37 20 21 2 38 20 22 1 39 21 26 1 40 21 30 1 41 22 45 1 42 24 29 2 43 24 46 1 44 25 26 2 45 25 47 1 46 26 48 1 47 28 49 1 48 29 32 1 49 30 51 1 50 30 52 1 51 30 53 1 52 32 54 1 53 32 55 1 54 32 56 1 55 33 34 1 56 33 35 1 57 34 37 2 58 34 38 1 59 35 36 2 60 35 57 1 61 36 60 1 62 37 58 1 63 38 39 2 64 38 59 1 65 39 40 1 66 39 61 1 67 40 62 1 @SUBSTRUCTURE 1 noname 1