@MOLECULE 125421 45 47 1 SMALL USER_CHARGES @ATOM 1 F1 4.5038 0.0657 -1.7240 F 1 noname -0.1678 2 C1 3.6636 0.9903 -1.1594 C.3 1 noname 0.4183 3 F2 3.8297 2.1998 -1.7833 F 1 noname -0.1678 4 F3 2.3647 0.5760 -1.3042 F 1 noname -0.1678 5 C2 3.9900 1.1347 0.3284 C.3 1 noname 0.1762 6 O1 3.8179 -0.1180 0.9745 O.3 1 noname -0.3791 7 C3 3.0952 2.1193 0.9295 C.2 1 noname -0.0200 8 C4 3.4308 3.4844 0.9749 C.2 1 noname 0.0237 9 C5 1.8604 1.7438 1.4884 C.2 1 noname 0.0094 10 N1 2.5676 4.3709 1.5449 N.2 1 noname -0.2437 11 C6 0.9400 2.6715 2.0934 C.2 1 noname 0.0150 12 C7 1.3490 4.0714 2.1075 C.2 1 noname 0.0638 13 C8 -0.2442 2.0255 2.5848 C.2 1 noname 0.0827 14 N2 0.8880 5.3184 2.5328 N.3 1 noname 0.0131 15 N3 -1.2422 2.7238 3.1928 N.2 1 noname -0.2171 16 N4 -0.4175 0.6540 2.4572 N.2 1 noname -0.2385 17 C9 -0.0973 6.0422 3.1385 C.2 1 noname -0.0101 18 C10 -2.3660 2.1103 3.6590 C.2 1 noname 0.0964 19 C11 -1.5261 0.0142 2.9117 C.2 1 noname 0.0686 20 C12 0.0991 7.4600 3.2617 C.2 1 noname 0.0077 21 C13 -1.3094 5.5238 3.6637 C.2 1 noname -0.0265 22 N5 -2.4847 0.7681 3.5088 N.2 1 noname -0.2273 23 N6 -3.3347 2.8195 4.2542 N.3 1 noname -0.0771 24 C14 -1.6812 -1.4299 2.7638 C.3 1 noname 0.0696 25 N7 -0.8856 8.2265 3.8737 N.2 1 noname -0.2277 26 C15 -2.3186 6.3042 4.2902 C.2 1 noname 0.0028 27 C16 -2.0584 7.6969 4.3775 C.2 1 noname 0.0326 28 O2 -2.9650 8.5115 4.9581 O.3 1 noname -0.2487 29 C17 -2.6898 8.6119 6.3475 C.3 1 noname 0.0440 30 H1 5.0211 1.4400 0.5063 H 1 noname 0.0749 31 H2 3.8351 0.0077 1.9261 H 1 noname 0.2113 32 H3 4.3686 3.8589 0.5644 H 1 noname 0.0843 33 H4 1.6048 0.6848 1.4508 H 1 noname 0.0635 34 H5 1.5826 6.0115 2.2936 H 1 noname 0.1358 35 H6 0.9965 7.9549 2.8902 H 1 noname 0.0857 36 H7 -1.4773 4.4501 3.5800 H 1 noname 0.0641 37 H8 -3.1831 3.7925 4.4785 H 1 noname 0.1273 38 H9 -4.2165 2.3810 4.4785 H 1 noname 0.1273 39 H10 -1.7309 -1.8929 3.7493 H 1 noname 0.0312 40 H11 -2.5991 -1.6425 2.2158 H 1 noname 0.0312 41 H12 -0.8293 -1.8326 2.2158 H 1 noname 0.0312 42 H13 -3.2355 5.8618 4.6796 H 1 noname 0.0667 43 H14 -2.6053 7.6126 6.7744 H 1 noname 0.0535 44 H15 -1.7534 9.1502 6.4945 H 1 noname 0.0535 45 H16 -3.4995 9.1502 6.8403 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 2 1 5 5 6 1 6 5 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 11 13 1 13 11 12 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 2 20 17 20 2 21 17 21 1 22 18 22 2 23 18 23 1 24 19 24 1 25 19 22 1 26 20 25 1 27 21 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 28 29 1 32 5 30 1 33 6 31 1 34 8 32 1 35 9 33 1 36 14 34 1 37 20 35 1 38 21 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 29 43 1 46 29 44 1 47 29 45 1 @SUBSTRUCTURE 1 noname 1