@MOLECULE DB04590 54 56 1 SMALL USER_CHARGES @ATOM 1 F1 1.1536 -0.4746 2.8378 F 1 noname -0.1549 2 C1 0.8927 -0.1327 1.6082 C.2 1 noname 0.0464 3 C2 1.2522 -1.0803 0.6112 C.2 1 noname 0.0610 4 C3 0.3371 1.1521 1.3000 C.2 1 noname 0.0271 5 O1 2.0356 -2.1384 1.0075 O.3 1 noname -0.2546 6 C4 0.8654 -0.8529 -0.7392 C.2 1 noname 0.0160 7 C5 -0.0020 1.3609 -0.0633 C.2 1 noname -0.0132 8 C6 0.2437 2.3114 2.2775 C.3 1 noname 0.1263 9 C7 3.4474 -1.8043 1.0270 C.3 1 noname 0.0899 10 C8 0.2207 0.3681 -1.0576 C.2 1 noname 0.0090 11 N1 -1.0464 2.9825 2.4227 N.3 1 noname -0.1331 12 C9 0.7670 2.0178 3.6072 C.2 1 noname 0.1464 13 C10 4.0114 -0.6818 1.9205 C.3 1 noname 0.0736 14 C11 4.2642 -2.9600 1.5724 C.3 1 noname -0.0003 15 O2 -0.1433 0.6135 -2.3411 O.3 1 noname -0.2743 16 C12 -1.3422 4.1115 3.1949 C.2 1 noname -0.0289 17 O3 0.0843 1.4525 4.4421 O.2 1 noname -0.2478 18 O4 2.0301 2.3792 3.9176 O.3 1 noname -0.2125 19 O5 5.4134 -0.8487 1.7632 O.3 1 noname -0.3785 20 C13 5.5926 -2.2615 1.8880 C.3 1 noname 0.0494 21 C14 -1.4605 0.1304 -2.5602 C.3 1 noname 0.0505 22 C15 -2.7374 4.4315 3.3649 C.2 1 noname -0.0584 23 C16 -0.3328 4.8827 3.8906 C.2 1 noname -0.0584 24 C17 -1.8710 0.4073 -4.0079 C.3 1 noname -0.0410 25 C18 -3.1256 5.4602 4.2953 C.2 1 noname -0.0383 26 C19 -0.7010 5.8908 4.8224 C.2 1 noname -0.0383 27 C20 -2.0906 6.1413 5.0157 C.2 1 noname -0.0572 28 C21 -2.4541 7.0770 5.9333 C.2 1 noname -0.0828 29 N2 -3.5613 6.9636 6.5552 N.2 1 noname -0.2751 30 N3 -1.6665 8.0948 6.1781 N.3 1 noname -0.1377 31 H1 1.0585 -1.5970 -1.5119 H 1 noname 0.0678 32 H2 -0.4467 2.3122 -0.3554 H 1 noname 0.0654 33 H3 0.8845 3.0552 1.8040 H 1 noname 0.0630 34 H4 3.4705 -1.5312 -0.0280 H 1 noname 0.0633 35 H5 -1.8425 2.6158 1.9209 H 1 noname 0.1293 36 H6 3.7540 0.2870 1.4925 H 1 noname 0.0593 37 H7 3.7783 -0.8961 2.9635 H 1 noname 0.0593 38 H8 3.8119 -3.2886 2.5081 H 1 noname 0.0317 39 H9 4.4287 -3.6747 0.7660 H 1 noname 0.0317 40 H10 2.1295 2.4077 4.8720 H 1 noname 0.2213 41 H11 5.8263 -2.4375 2.9380 H 1 noname 0.0567 42 H12 6.3113 -2.5369 1.1161 H 1 noname 0.0567 43 H13 -1.3999 -0.9497 -2.4272 H 1 noname 0.0568 44 H14 -2.1005 0.7248 -1.9082 H 1 noname 0.0568 45 H15 -3.4959 3.8977 2.7922 H 1 noname 0.0639 46 H16 0.7264 4.7004 3.7090 H 1 noname 0.0639 47 H17 -2.0192 -0.5376 -4.5306 H 1 noname 0.0254 48 H18 -2.7993 0.9784 -4.0194 H 1 noname 0.0254 49 H19 -1.0869 0.9784 -4.5050 H 1 noname 0.0254 50 H20 -4.1737 5.7163 4.4500 H 1 noname 0.0630 51 H21 0.0560 6.4524 5.3698 H 1 noname 0.0630 52 H22 -3.3916 6.9809 7.5506 H 1 noname 0.1888 53 H23 -0.6712 7.9519 6.2725 H 1 noname 0.1257 54 H24 -2.0547 9.0224 6.2725 H 1 noname 0.1257 @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 4 8 1 8 9 5 1 9 6 10 2 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 12 18 1 19 13 19 1 20 14 20 1 21 15 21 1 22 16 22 2 23 16 23 1 24 19 20 1 25 21 24 1 26 22 25 1 27 23 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 28 29 2 32 28 30 1 33 6 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 11 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 14 39 1 42 18 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 48 23 46 1 49 24 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 26 51 1 54 29 52 1 55 30 53 1 56 30 54 1 @SUBSTRUCTURE 1 noname 1