@MOLECULE DB04946 58 61 1 SMALL USER_CHARGES @ATOM 1 F1 -3.4149 -1.2766 1.1168 F 1 noname -0.1631 2 C1 -2.4331 -0.4894 0.7867 C.2 1 noname 0.0451 3 C2 -1.2487 -1.0574 0.2165 C.2 1 noname 0.0631 4 C3 -2.5684 0.9165 1.0039 C.2 1 noname 0.0067 5 C4 -0.2133 -0.1433 -0.1125 C.2 1 noname 0.0840 6 C5 -1.5153 1.8240 0.6739 C.2 1 noname -0.0023 7 O1 1.0096 -0.3834 -0.6654 O.3 1 noname -0.3243 8 C6 -0.3363 1.2331 0.1244 C.2 1 noname 0.0456 9 N1 1.6380 0.7544 -0.7462 N.2 1 noname -0.1522 10 C7 0.8764 1.7665 -0.2731 C.2 1 noname 0.0781 11 C8 1.2044 3.1754 -0.2329 C.3 1 noname 0.0672 12 C9 2.2952 3.4659 0.8436 C.3 1 noname -0.0318 13 C10 1.4367 3.5772 -1.7143 C.3 1 noname -0.0318 14 C11 3.2978 4.5471 0.3490 C.3 1 noname -0.0012 15 C12 2.9525 3.5954 -2.0403 C.3 1 noname -0.0012 16 N2 3.7874 4.3490 -1.0533 N.3 1 noname -0.3031 17 C13 5.1355 3.7841 -1.0236 C.3 1 noname 0.0004 18 C14 6.0737 4.7419 -0.2864 C.3 1 noname -0.0162 19 C15 7.4845 4.1508 -0.2553 C.3 1 noname 0.0547 20 O2 8.3552 5.0397 0.4289 O.3 1 noname -0.2630 21 C16 9.6000 4.5181 0.4564 C.2 1 noname 0.0431 22 C17 10.6313 5.2133 1.0771 C.2 1 noname 0.0380 23 C18 9.8505 3.2858 -0.1360 C.2 1 noname -0.0093 24 O3 10.3881 6.4100 1.6525 O.3 1 noname -0.2662 25 C19 11.9131 4.6762 1.1054 C.2 1 noname 0.0187 26 C20 11.1322 2.7488 -0.1077 C.2 1 noname -0.0209 27 C21 10.5852 7.4429 0.6981 C.3 1 noname 0.0424 28 C22 12.1635 3.4440 0.5130 C.2 1 noname -0.0224 29 C23 13.4453 2.9069 0.5412 C.2 1 noname 0.0917 30 O4 13.6705 1.7988 0.0085 O.2 1 noname -0.2987 31 C24 14.5285 3.6371 1.1932 C.3 1 noname -0.0010 32 H1 -1.1411 -2.1280 0.0422 H 1 noname 0.0682 33 H2 -3.4937 1.3044 1.4300 H 1 noname 0.0653 34 H3 -1.6055 2.8988 0.8312 H 1 noname 0.0631 35 H4 0.3730 3.7743 0.1389 H 1 noname 0.0370 36 H5 1.7770 3.8965 1.7004 H 1 noname 0.0286 37 H6 2.8681 2.5458 0.9593 H 1 noname 0.0286 38 H7 0.9977 2.7870 -2.3234 H 1 noname 0.0286 39 H8 1.0848 4.6037 -1.8171 H 1 noname 0.0286 40 H9 2.7481 5.4880 0.3244 H 1 noname 0.0430 41 H10 4.1863 4.4512 0.9730 H 1 noname 0.0430 42 H11 3.2948 2.5629 -1.9700 H 1 noname 0.0430 43 H12 3.0594 4.1424 -2.9770 H 1 noname 0.0430 44 H13 5.0657 2.8716 -0.4315 H 1 noname 0.0431 45 H14 5.4640 3.7364 -2.0618 H 1 noname 0.0431 46 H15 6.1270 5.6521 -0.8837 H 1 noname 0.0303 47 H16 5.7287 4.7874 0.7466 H 1 noname 0.0303 48 H17 7.4580 3.2454 0.3512 H 1 noname 0.0572 49 H18 7.8562 4.1102 -1.2791 H 1 noname 0.0572 50 H19 9.0418 2.7407 -0.6227 H 1 noname 0.0651 51 H20 12.7218 5.2213 1.5921 H 1 noname 0.0658 52 H21 11.3286 1.7825 -0.5723 H 1 noname 0.0631 53 H22 10.7652 8.3856 1.2149 H 1 noname 0.0535 54 H23 11.4451 7.2010 0.0734 H 1 noname 0.0535 55 H24 9.6967 7.5348 0.0734 H 1 noname 0.0535 56 H25 14.4176 3.5623 2.2749 H 1 noname 0.0313 57 H26 15.4858 3.2091 0.8957 H 1 noname 0.0313 58 H27 14.4909 4.6850 0.8957 H 1 noname 0.0313 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 8 10 1 11 9 10 2 12 10 11 1 13 11 12 1 14 11 13 1 15 12 14 1 16 13 15 1 17 14 16 1 18 15 16 1 19 16 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 2 29 24 27 1 30 25 28 2 31 26 28 1 32 28 29 1 33 29 30 2 34 29 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 23 50 1 54 25 51 1 55 26 52 1 56 27 53 1 57 27 54 1 58 27 55 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1