@MOLECULE 76685216 57 62 1 SMALL USER_CHARGES @ATOM 1 F1 3.4983 -0.3324 0.2984 F 1 noname -0.1454 2 O1 4.6064 -5.1496 0.7309 O.3 1 noname -0.3724 3 O2 0.6912 -6.7840 2.6412 O.2 1 noname -0.2825 4 O3 1.7197 -3.0147 4.0973 O.2 1 noname -0.2825 5 O4 1.1850 1.4746 -0.0396 O.3 1 noname -0.3117 6 O5 -2.0344 -4.5471 5.0997 O.2 1 noname -0.2799 7 O6 -3.8799 -0.3216 0.8868 O.3 1 noname -0.1848 8 O7 -3.2496 -0.5735 -1.4205 O.2 1 noname -0.2291 9 N1 2.8711 -3.0291 1.2608 N.3 1 noname -0.1062 10 N2 -0.6535 -3.1061 3.7563 N.3 1 noname 0.0843 11 N3 -1.2664 -5.3800 2.9675 N.3 1 noname 0.0843 12 N4 -2.2728 0.9412 0.1858 N.3 1 noname -0.0621 13 N5 -0.0525 1.9280 -0.0446 N.2 1 noname -0.1230 14 C1 2.4755 -4.3662 1.7700 C.3 1 noname 0.0633 15 C2 0.9267 -4.3637 2.1558 C.3 1 noname 0.1402 16 C3 3.1605 -5.3589 0.7485 C.3 1 noname 0.0726 17 C4 0.1771 -3.8857 0.8899 C.3 1 noname -0.0020 18 C5 4.2580 -2.7032 1.4306 C.3 1 noname 0.0298 19 C6 1.9457 -2.1025 0.7161 C.2 1 noname 0.0508 20 C7 0.5709 -2.5061 0.6299 C.2 1 noname -0.0172 21 C8 5.1933 -3.8360 0.9846 C.3 1 noname 0.0683 22 C9 0.7516 -3.4349 3.4274 C.2 1 noname 0.0937 23 C10 0.1668 -5.6501 2.5980 C.2 1 noname 0.0937 24 C11 3.0000 -6.8578 1.0618 C.3 1 noname -0.0371 25 C12 -0.5114 -1.6222 0.4638 C.2 1 noname -0.0058 26 C13 2.2652 -0.7361 0.3937 C.2 1 noname 0.0907 27 C14 6.1910 -3.9694 2.1424 C.3 1 noname -0.0374 28 C15 -0.1427 -0.2799 0.2779 C.2 1 noname 0.0592 29 C16 1.1846 0.1462 0.1854 C.2 1 noname 0.1136 30 C17 -1.3836 -4.3609 4.0488 C.2 1 noname 0.0381 31 C18 -0.9141 0.8864 0.1604 C.2 1 noname 0.1041 32 C19 -3.0524 1.8956 0.8424 C.3 1 noname 0.0473 33 C20 -4.1403 0.9785 1.4128 C.3 1 noname 0.0741 34 C21 -3.1507 -0.0621 -0.2841 C.2 1 noname 0.1415 35 C22 -3.6721 2.8434 -0.1864 C.3 1 noname -0.0462 36 H1 2.9991 -4.5965 2.7125 H 1 noname 0.0514 37 H2 2.7868 -5.2088 -0.2669 H 1 noname 0.0617 38 H3 -0.8977 -3.9298 1.0657 H 1 noname 0.0333 39 H4 0.4825 -4.5538 0.0846 H 1 noname 0.0333 40 H5 4.4496 -2.4645 2.4768 H 1 noname 0.0461 41 H6 4.4898 -1.7657 0.9252 H 1 noname 0.0461 42 H7 5.7401 -3.4866 0.1079 H 1 noname 0.0613 43 H8 1.9402 -7.1105 1.0956 H 1 noname 0.0257 44 H9 3.4571 -7.0784 2.0264 H 1 noname 0.0257 45 H10 3.4890 -7.4458 0.2851 H 1 noname 0.0257 46 H11 -1.4835 -1.9310 0.4772 H 1 noname 0.0634 47 H12 6.6409 -2.9981 2.3480 H 1 noname 0.0257 48 H13 5.6701 -4.3241 3.0318 H 1 noname 0.0257 49 H14 6.9707 -4.6807 1.8701 H 1 noname 0.0257 50 H15 -2.0251 -5.8177 2.5509 H 1 noname 0.1414 51 H16 -1.0342 -2.2141 3.7768 H 1 noname 0.1414 52 H17 -2.5054 2.5016 1.5647 H 1 noname 0.0499 53 H18 -5.1180 1.3191 1.0721 H 1 noname 0.0590 54 H19 -4.1102 0.9259 2.5011 H 1 noname 0.0590 55 H20 -4.2807 3.5884 0.3262 H 1 noname 0.0247 56 H21 -4.2975 2.2743 -0.8743 H 1 noname 0.0247 57 H22 -2.8798 3.3427 -0.7441 H 1 noname 0.0247 @BOND 1 1 26 1 2 2 16 1 3 2 21 1 4 3 23 2 5 4 22 2 6 5 13 1 7 5 29 1 8 6 30 2 9 7 33 1 10 7 34 1 11 8 34 2 12 9 14 1 13 9 18 1 14 9 19 1 15 10 22 1 16 10 30 1 17 10 51 1 18 11 23 1 19 11 30 1 20 11 50 1 21 12 31 1 22 12 32 1 23 12 34 1 24 13 31 2 25 14 15 1 26 14 16 1 27 14 36 1 28 15 17 1 29 15 22 1 30 15 23 1 31 16 24 1 32 16 37 1 33 17 20 1 34 17 38 1 35 17 39 1 36 18 21 1 37 18 40 1 38 18 41 1 39 19 20 1 40 19 26 2 41 20 25 2 42 21 27 1 43 21 42 1 44 24 43 1 45 24 44 1 46 24 45 1 47 25 28 1 48 25 46 1 49 26 29 1 50 27 47 1 51 27 48 1 52 27 49 1 53 28 29 2 54 28 31 1 55 32 33 1 56 32 35 1 57 32 52 1 58 33 53 1 59 33 54 1 60 35 55 1 61 35 56 1 62 35 57 1 @SUBSTRUCTURE 1 noname 1