@MOLECULE DB04006 41 44 1 SMALL USER_CHARGES @ATOM 1 F1 -5.4792 -3.2536 0.4100 F 1 noname -0.1564 2 C1 -4.3027 -3.5412 0.8851 C.2 1 noname 0.0701 3 C2 -3.2691 -2.6169 0.7880 C.2 1 noname 0.0780 4 C3 -4.0793 -4.7727 1.4896 C.2 1 noname -0.0020 5 C4 -2.0120 -2.9242 1.2955 C.2 1 noname 0.0701 6 C5 -3.4924 -1.3854 0.1835 C.2 1 noname 0.0939 7 C6 -2.8223 -5.0800 1.9971 C.2 1 noname -0.0181 8 F2 -1.0446 -2.0591 1.2047 F 1 noname -0.1564 9 C7 -1.7887 -4.1558 1.9001 C.2 1 noname -0.0020 10 O1 -4.6228 -1.1090 -0.2729 O.2 1 noname -0.2893 11 C8 -2.4588 -0.4611 0.0864 C.2 1 noname 0.0047 12 C9 -1.0998 -0.9179 -0.0159 C.2 1 noname -0.0327 13 C10 -2.7557 0.9444 0.0891 C.2 1 noname 0.0417 14 N1 -0.1146 0.0437 -0.0566 N.3 1 noname -0.1075 15 C11 -1.6946 1.9069 0.0261 C.2 1 noname 0.0244 16 C12 1.2198 -0.1159 -0.0658 C.2 1 noname -0.1173 17 C13 -0.3710 1.3855 -0.0143 C.2 1 noname 0.0401 18 C14 1.7844 1.1594 -0.0021 C.2 1 noname 0.0680 19 C15 1.9075 -1.3223 -0.1272 C.2 1 noname 0.0589 20 N2 0.7839 2.0556 0.0279 N.2 1 noname -0.1914 21 N3 3.0943 1.4403 0.0244 N.3 1 noname -0.1031 22 O2 1.4016 -2.3008 -0.7180 O.2 1 noname -0.2892 23 C16 3.1579 -1.4406 0.4684 C.2 1 noname -0.0153 24 C17 3.8456 -2.6469 0.4071 C.2 1 noname -0.0166 25 C18 3.7205 -0.3524 1.1254 C.2 1 noname -0.0166 26 C19 5.0960 -2.7652 1.0027 C.2 1 noname -0.0468 27 C20 4.9708 -0.4707 1.7210 C.2 1 noname -0.0468 28 C21 5.6586 -1.6770 1.6596 C.2 1 noname -0.0402 29 H1 -4.8899 -5.4975 1.5657 H 1 noname 0.0653 30 H2 -2.6471 -6.0458 2.4712 H 1 noname 0.0624 31 H3 -0.8029 -4.3967 2.2980 H 1 noname 0.0653 32 H4 -0.8223 -1.9710 -0.0616 H 1 noname 0.0804 33 H5 -3.7909 1.2821 0.1390 H 1 noname 0.0632 34 H6 -1.8844 2.9801 0.0099 H 1 noname 0.0659 35 H7 3.7714 0.6910 0.0344 H 1 noname 0.1258 36 H8 3.4046 2.4014 0.0344 H 1 noname 0.1258 37 H9 3.4045 -3.5002 -0.1081 H 1 noname 0.0630 38 H10 3.1811 0.5936 1.1735 H 1 noname 0.0630 39 H11 5.6353 -3.7112 0.9546 H 1 noname 0.0622 40 H12 5.4120 0.3826 2.2361 H 1 noname 0.0622 41 H13 6.6391 -1.7698 2.1267 H 1 noname 0.0622 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 18 21 1 23 18 20 1 24 19 22 2 25 19 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 4 29 1 33 7 30 1 34 9 31 1 35 12 32 1 36 13 33 1 37 15 34 1 38 21 35 1 39 21 36 1 40 24 37 1 41 25 38 1 42 26 39 1 43 27 40 1 44 28 41 1 @SUBSTRUCTURE 1 noname 1