@MOLECULE DB07548 50 52 1 SMALL USER_CHARGES @ATOM 1 F1 -0.5704 -2.5424 -1.3257 F 1 noname -0.1552 2 C1 -0.3790 -1.2566 -1.3782 C.2 1 noname 0.0652 3 C2 0.8308 -0.6458 -0.9421 C.2 1 noname 0.0608 4 C3 -1.3620 -0.3590 -1.8751 C.2 1 noname 0.0134 5 N1 1.0195 0.7216 -0.9755 N.2 1 noname -0.2307 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 -0.0101 8 C6 0.0825 1.5978 -1.4589 C.2 1 noname -0.0054 9 N2 2.9900 -1.1474 -1.5256 N.3 1 noname -0.0712 10 C7 4.0424 -1.9835 -0.9901 C.2 1 noname 0.0465 11 O1 3.8697 -2.6909 0.0259 O.2 1 noname -0.2913 12 C8 5.3887 -1.9541 -1.7415 C.3 1 noname 0.0848 13 N3 6.4364 -2.7861 -1.2240 N.3 1 noname 0.0383 14 C9 7.6184 -2.6284 -1.9173 C.2 1 noname 0.0695 15 C10 6.2857 -3.6549 -0.1417 C.2 1 noname -0.0396 16 O2 7.7109 -1.8398 -2.8827 O.2 1 noname -0.2747 17 C11 8.7347 -3.4110 -1.4785 C.2 1 noname 0.0105 18 C12 7.3759 -4.4319 0.2965 C.2 1 noname 0.0202 19 C13 4.9970 -3.7582 0.5367 C.3 1 noname -0.0275 20 N4 8.5436 -4.2588 -0.4015 N.2 1 noname -0.2109 21 N5 9.8821 -3.3705 -2.1788 N.3 1 noname -0.0931 22 C14 10.2870 -4.6413 -2.5926 C.3 1 noname 0.0717 23 C15 11.5742 -4.8845 -3.3477 C.3 1 noname 0.3019 24 F2 12.6387 -4.5110 -2.5686 F 1 noname -0.1980 25 F3 11.6896 -4.0454 -4.4258 F 1 noname -0.1980 26 C16 11.7482 -6.2930 -3.7804 C.2 1 noname 0.0341 27 N6 12.9384 -6.4936 -4.4456 N.2 1 noname -0.2299 28 C17 10.8388 -7.3966 -3.5855 C.2 1 noname -0.0012 29 C18 13.3504 -7.7100 -4.9618 C.2 1 noname 0.0032 30 C19 11.2431 -8.6546 -4.1080 C.2 1 noname -0.0346 31 C20 12.4871 -8.8239 -4.7932 C.2 1 noname -0.0252 32 H1 -2.3110 -0.7644 -2.2258 H 1 noname 0.0654 33 H2 2.2841 -1.0942 0.4372 H 1 noname 0.0500 34 H3 1.6617 -2.5016 -0.6565 H 1 noname 0.0500 35 H4 -1.9155 1.7106 -2.3274 H 1 noname 0.0639 36 H5 0.3004 2.6657 -1.4694 H 1 noname 0.0839 37 H6 2.9839 -0.5410 -2.3333 H 1 noname 0.1314 38 H7 5.2014 -2.3630 -2.7343 H 1 noname 0.0536 39 H8 5.7846 -0.9442 -1.6338 H 1 noname 0.0536 40 H9 7.3188 -5.1302 1.1315 H 1 noname 0.0853 41 H10 5.1523 -3.7458 1.6155 H 1 noname 0.0290 42 H11 4.3672 -2.9159 0.2505 H 1 noname 0.0290 43 H12 4.5095 -4.6901 0.2505 H 1 noname 0.0290 44 H13 10.3709 -2.5071 -2.3675 H 1 noname 0.1300 45 H14 10.3994 -5.1629 -1.6421 H 1 noname 0.0499 46 H15 9.4861 -4.9216 -3.2767 H 1 noname 0.0499 47 H16 9.8873 -7.2846 -3.0657 H 1 noname 0.0644 48 H17 14.3083 -7.7871 -5.4760 H 1 noname 0.0839 49 H18 10.5821 -9.5118 -3.9800 H 1 noname 0.0623 50 H19 12.7764 -9.7987 -5.1858 H 1 noname 0.0638 @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 6 9 1 9 7 8 1 10 9 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 17 20 2 21 17 21 1 22 18 20 1 23 21 22 1 24 22 23 1 25 23 24 1 26 23 25 1 27 23 26 1 28 26 27 2 29 26 28 1 30 27 29 1 31 28 30 2 32 29 31 2 33 30 31 1 34 4 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 9 37 1 40 12 38 1 41 12 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 21 44 1 47 22 45 1 48 22 46 1 49 28 47 1 50 29 48 1 51 30 49 1 52 31 50 1 @SUBSTRUCTURE 1 noname 1