@MOLECULE 136490 49 53 1 SMALL USER_CHARGES @ATOM 1 F1 2.0663 -0.3796 7.2467 F 1 noname -0.1578 2 C1 2.4626 0.3622 6.2541 C.2 1 noname 0.0652 3 C2 3.6989 1.0834 6.3174 C.2 1 noname 0.0404 4 C3 1.6871 0.4827 5.0782 C.2 1 noname 0.0262 5 C4 4.3853 1.2038 7.5339 C.2 1 noname 0.0921 6 C5 4.2011 1.8846 5.2431 C.2 1 noname 0.0010 7 C6 2.1623 1.3119 3.9999 C.2 1 noname -0.0041 8 N1 5.6239 1.7049 7.6865 N.2 1 noname -0.2705 9 N2 3.8116 1.0906 8.7394 N.2 1 noname -0.1846 10 C7 3.4171 2.0015 4.0816 C.2 1 noname -0.0277 11 C8 1.3916 1.4468 2.8090 C.2 1 noname 0.0614 12 N3 5.7917 1.9624 8.9354 N.3 1 noname -0.0026 13 C9 4.6917 1.5957 9.6099 C.2 1 noname -0.0102 14 C10 1.7226 2.1386 1.6411 C.2 1 noname 0.0214 15 C11 0.1312 0.9196 2.5001 C.2 1 noname 0.0444 16 N4 2.8371 2.8125 1.2759 N.2 1 noname -0.1906 17 N5 0.6995 2.0461 0.7689 N.3 1 noname -0.0573 18 N6 -0.2311 1.3198 1.2659 N.2 1 noname -0.2970 19 C12 2.9309 3.4017 0.0326 C.2 1 noname 0.0803 20 C13 0.6819 2.6356 -0.4668 C.2 1 noname -0.0349 21 N7 4.0979 4.0807 -0.2328 N.3 1 noname -0.0676 22 C14 1.8357 3.3449 -0.8778 C.2 1 noname 0.0219 23 C15 4.8660 4.7652 0.7266 C.2 1 noname 0.1413 24 C16 4.8375 4.0621 -1.4343 C.3 1 noname 0.0815 25 O1 4.5292 5.6535 1.5390 O.2 1 noname -0.2290 26 O2 6.1363 4.1588 0.5096 O.3 1 noname -0.1844 27 C17 6.2693 4.0053 -0.9043 C.3 1 noname 0.0791 28 C18 4.6235 5.3778 -2.1853 C.3 1 noname 0.0677 29 C19 4.4383 2.9340 -2.3877 C.3 1 noname -0.0411 30 O3 3.2436 5.5349 -2.4813 O.3 1 noname -0.3825 31 C20 3.0450 6.7560 -3.1783 C.3 1 noname 0.0357 32 H1 0.7410 -0.0534 5.0043 H 1 noname 0.0660 33 H2 5.1616 2.3957 5.3081 H 1 noname 0.0631 34 H3 3.7766 2.6173 3.2572 H 1 noname 0.0629 35 H4 6.6311 2.3758 9.3157 H 1 noname 0.1766 36 H5 4.5388 1.6919 10.6848 H 1 noname 0.1028 37 H6 -0.4851 0.2832 3.1351 H 1 noname 0.0864 38 H7 -0.2063 2.5449 -1.0921 H 1 noname 0.0815 39 H8 1.8789 3.8272 -1.8544 H 1 noname 0.0670 40 H9 6.6683 3.0055 -1.0756 H 1 noname 0.0594 41 H10 6.8128 4.8783 -1.2654 H 1 noname 0.0594 42 H11 4.8710 6.1964 -1.5096 H 1 noname 0.0586 43 H12 5.1211 5.2996 -3.1519 H 1 noname 0.0586 44 H13 4.1300 2.0624 -1.8104 H 1 noname 0.0251 45 H14 3.6113 3.2648 -3.0160 H 1 noname 0.0251 46 H15 5.2894 2.6711 -3.0160 H 1 noname 0.0251 47 H16 2.9132 7.5663 -2.4613 H 1 noname 0.0529 48 H17 3.9131 6.9623 -3.8043 H 1 noname 0.0529 49 H18 2.1562 6.6766 -3.8043 H 1 noname 0.0529 @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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 24 29 1 33 26 27 1 34 28 30 1 35 30 31 1 36 4 32 1 37 6 33 1 38 10 34 1 39 12 35 1 40 13 36 1 41 15 37 1 42 20 38 1 43 22 39 1 44 27 40 1 45 27 41 1 46 28 42 1 47 28 43 1 48 29 44 1 49 29 45 1 50 29 46 1 51 31 47 1 52 31 48 1 53 31 49 1 @SUBSTRUCTURE 1 noname 1