@MOLECULE 125471 46 48 1 SMALL USER_CHARGES @ATOM 1 F1 5.5993 -4.8455 -0.0641 F 1 noname -0.1465 2 C1 4.3955 -4.3531 -0.0977 C.2 1 noname 0.0783 3 C2 3.2491 -5.1550 -0.3825 C.2 1 noname 0.0787 4 C3 4.1259 -2.9673 0.1487 C.2 1 noname 0.0228 5 O1 3.4104 -6.4728 -0.6272 O.3 1 noname -0.2346 6 N1 1.9818 -4.6149 -0.4135 N.2 1 noname -0.2146 7 C4 2.8039 -2.4004 0.1171 C.2 1 noname 0.0044 8 C5 3.3243 -7.1947 0.5926 C.3 1 noname 0.0441 9 C6 1.7462 -3.2875 -0.1750 C.2 1 noname 0.0025 10 N2 2.6079 -1.0665 0.3611 N.3 1 noname 0.0154 11 C7 1.6890 -0.0297 0.4671 C.2 1 noname 0.0634 12 N3 2.4919 1.0393 0.7676 N.2 1 noname -0.2453 13 C8 0.2531 0.2111 0.3581 C.2 1 noname 0.0133 14 C9 2.0566 2.3166 0.9742 C.2 1 noname 0.0181 15 C10 -0.8443 -0.6576 0.0653 C.2 1 noname 0.0827 16 C11 -0.1723 1.5634 0.5808 C.2 1 noname 0.0038 17 C12 0.6871 2.6252 0.8860 C.2 1 noname -0.0283 18 N4 -2.1383 -0.1802 0.0190 N.2 1 noname -0.2172 19 N5 -0.6649 -1.9780 -0.1778 N.2 1 noname -0.2385 20 C13 0.1887 3.9805 1.1013 C.3 1 noname 0.0282 21 C14 -3.1946 -0.9802 -0.2556 C.2 1 noname 0.0964 22 C15 -1.6997 -2.8153 -0.4575 C.2 1 noname 0.0686 23 N6 0.1692 4.7004 -0.1710 N.3 1 noname -0.3241 24 C16 -1.2288 3.9177 1.6735 C.3 1 noname -0.0457 25 N7 -2.9545 -2.2975 -0.4916 N.2 1 noname -0.2274 26 N8 -4.4405 -0.4886 -0.2939 N.3 1 noname -0.0771 27 C17 -1.4673 -4.2336 -0.7144 C.3 1 noname 0.0696 28 H1 4.9681 -2.3120 0.3711 H 1 noname 0.0672 29 H2 3.3391 -8.2643 0.3836 H 1 noname 0.0535 30 H3 4.1717 -6.9369 1.2280 H 1 noname 0.0535 31 H4 2.3961 -6.9369 1.1027 H 1 noname 0.0535 32 H5 0.7152 -2.9364 -0.2178 H 1 noname 0.0857 33 H6 3.5277 -0.6882 0.5369 H 1 noname 0.1358 34 H7 2.7957 3.0830 1.2075 H 1 noname 0.0843 35 H8 -1.2333 1.8034 0.5126 H 1 noname 0.0635 36 H9 0.8775 4.4929 1.7730 H 1 noname 0.0511 37 H10 -0.7121 4.9491 -0.5971 H 1 noname 0.1190 38 H11 1.0371 4.9491 -0.6239 H 1 noname 0.1190 39 H12 -1.1815 3.9198 2.7625 H 1 noname 0.0249 40 H13 -1.7968 4.7834 1.3329 H 1 noname 0.0249 41 H14 -1.7181 3.0052 1.3329 H 1 noname 0.0249 42 H15 -4.5891 0.5103 -0.3083 H 1 noname 0.1273 43 H16 -5.2311 -1.1170 -0.3083 H 1 noname 0.1273 44 H17 -1.3803 -4.7650 0.2333 H 1 noname 0.0312 45 H18 -2.3024 -4.6412 -1.2842 H 1 noname 0.0312 46 H19 -0.5459 -4.3535 -1.2842 H 1 noname 0.0312 @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 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 20 17 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 27 1 29 22 25 1 30 4 28 1 31 8 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 14 34 1 37 16 35 1 38 20 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 @SUBSTRUCTURE 1 noname 1