@MOLECULE DB07549 55 57 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5704 -2.5424 -1.3257 F 1 noname -0.1558 2 C1 -0.3790 -1.2566 -1.3782 C.2 1 noname 0.0547 3 C2 0.8308 -0.6458 -0.9421 C.2 1 noname 0.0579 4 C3 -1.3620 -0.3590 -1.8751 C.2 1 noname 0.0145 5 N1 1.0195 0.7216 -0.9755 N.2 1 noname -0.2434 6 C4 1.9493 -1.4573 -0.5345 C.3 1 noname 0.0481 7 C5 -1.1447 1.0513 -1.9284 C.2 1 noname -0.0181 8 C6 -2.6352 -0.8959 -2.3463 C.3 1 noname 0.0171 9 C7 0.0825 1.5978 -1.4589 C.2 1 noname -0.0079 10 N2 2.9900 -1.1474 -1.5256 N.3 1 noname -0.0712 11 C8 4.0424 -1.9835 -0.9901 C.2 1 noname 0.0465 12 O1 3.8697 -2.6909 0.0259 O.2 1 noname -0.2913 13 C9 5.3887 -1.9541 -1.7415 C.3 1 noname 0.0852 14 N3 6.4364 -2.7861 -1.2240 N.3 1 noname 0.0574 15 C10 7.6184 -2.6284 -1.9173 C.2 1 noname 0.0990 16 C11 6.2857 -3.6549 -0.1417 C.2 1 noname -0.0029 17 O2 7.7109 -1.8398 -2.8827 O.2 1 noname -0.2609 18 C12 8.7347 -3.4110 -1.4785 C.2 1 noname 0.0753 19 C13 7.3759 -4.4319 0.2965 C.2 1 noname 0.0925 20 C14 4.9970 -3.7582 0.5367 C.3 1 noname -0.0235 21 N4 8.5436 -4.2588 -0.4015 N.2 1 noname 0.1670 22 N5 9.8821 -3.3705 -2.1788 N.3 1 noname -0.0565 23 C15 10.2870 -4.6413 -2.5926 C.3 1 noname 0.0794 24 C16 11.5742 -4.8845 -3.3477 C.3 1 noname 0.3304 25 F2 12.6387 -4.5110 -2.5686 F 1 noname -0.1934 26 F3 11.6896 -4.0454 -4.4258 F 1 noname -0.1934 27 C17 11.7482 -6.2930 -3.7804 C.2 1 noname 0.1732 28 N6 12.9384 -6.4936 -4.4456 N.2 1 noname -0.0273 29 C18 10.8388 -7.3966 -3.5855 C.2 1 noname 0.0502 30 C19 13.3504 -7.7100 -4.9618 C.2 1 noname 0.1454 31 C20 11.2431 -8.6546 -4.1080 C.2 1 noname -0.0077 32 C21 12.4871 -8.8239 -4.7932 C.2 1 noname 0.0260 33 H1 2.2841 -1.0942 0.4372 H 1 noname 0.0500 34 H2 1.6617 -2.5016 -0.6565 H 1 noname 0.0500 35 H3 -1.9155 1.7106 -2.3274 H 1 noname 0.0642 36 H4 -3.2577 -1.1584 -1.4909 H 1 noname 0.0280 37 H5 -3.1451 -0.1451 -2.9499 H 1 noname 0.0280 38 H6 -2.4535 -1.7852 -2.9499 H 1 noname 0.0280 39 H7 0.3004 2.6657 -1.4694 H 1 noname 0.0839 40 H8 2.9839 -0.5410 -2.3333 H 1 noname 0.1314 41 H9 5.2014 -2.3630 -2.7343 H 1 noname 0.0536 42 H10 5.7846 -0.9442 -1.6338 H 1 noname 0.0536 43 H11 7.3188 -5.1302 1.1315 H 1 noname 0.1276 44 H12 5.1523 -3.7458 1.6155 H 1 noname 0.0292 45 H13 4.3672 -2.9159 0.2505 H 1 noname 0.0292 46 H14 4.5095 -4.6901 0.2505 H 1 noname 0.0292 47 H15 9.3353 -4.8056 -0.0944 H 1 noname 0.2944 48 H16 10.3709 -2.5071 -2.3675 H 1 noname 0.1339 49 H17 10.3994 -5.1629 -1.6421 H 1 noname 0.0502 50 H18 9.4861 -4.9216 -3.2767 H 1 noname 0.0502 51 H19 13.5484 -5.6972 -4.5625 H 1 noname 0.2933 52 H20 9.8873 -7.2846 -3.0657 H 1 noname 0.0686 53 H21 14.3083 -7.7871 -5.4760 H 1 noname 0.1262 54 H22 10.5821 -9.5118 -3.9800 H 1 noname 0.0627 55 H23 12.7764 -9.7987 -5.1858 H 1 noname 0.0680 @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 5 9 2 9 6 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 15 17 2 18 15 18 1 19 16 19 2 20 16 20 1 21 18 21 2 22 18 22 1 23 19 21 1 24 22 23 1 25 23 24 1 26 24 25 1 27 24 26 1 28 24 27 1 29 27 28 2 30 27 29 1 31 28 30 1 32 29 31 2 33 30 32 2 34 31 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 10 40 1 43 13 41 1 44 13 42 1 45 19 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 28 51 1 54 29 52 1 55 30 53 1 56 31 54 1 57 32 55 1 @SUBSTRUCTURE 1 noname 1