@MOLECULE 172211 56 59 1 SMALL USER_CHARGES @ATOM 1 F1 5.7433 -1.1665 2.5269 F 1 noname -0.1570 2 C1 4.4486 -1.0650 2.6046 C.2 1 noname 0.0637 3 C2 3.8141 -0.3654 3.6813 C.2 1 noname 0.0393 4 C3 3.5947 -1.6442 1.6234 C.2 1 noname 0.0195 5 C4 4.5622 0.4049 4.6945 C.2 1 noname 0.0311 6 C5 2.4036 -0.3035 3.8609 C.2 1 noname -0.0003 7 C6 2.1374 -1.5390 1.7101 C.2 1 noname -0.0104 8 O1 4.1496 0.4758 5.8723 O.2 1 noname -0.2914 9 N1 5.7990 1.0859 4.2941 N.3 1 noname -0.0634 10 C7 1.5810 -0.8915 2.8664 C.2 1 noname -0.0350 11 C8 1.2344 -2.0417 0.6552 C.2 1 noname -0.0052 12 C9 6.6451 1.5318 5.4205 C.3 1 noname 0.0187 13 C10 5.9665 1.8732 3.0382 C.3 1 noname 0.0187 14 C11 -0.1610 -2.4300 0.8224 C.2 1 noname 0.0144 15 C12 1.8141 -2.1407 -0.6535 C.2 1 noname -0.0206 16 C13 8.0437 1.0032 5.0189 C.3 1 noname 0.0086 17 C14 7.3624 1.4177 2.5187 C.3 1 noname 0.0086 18 C15 -0.9079 -2.3703 1.9107 C.1 1 noname -0.0194 19 C16 -0.8762 -2.9559 -0.2793 C.2 1 noname 0.0216 20 C17 1.0620 -2.6638 -1.7305 C.2 1 noname -0.0093 21 N2 8.4147 1.3259 3.5924 N.3 1 noname -0.3141 22 C18 -1.6316 -2.3271 2.8757 C.1 1 noname -0.0287 23 N3 -0.2308 -3.0501 -1.4806 N.2 1 noname -0.2584 24 C19 -2.2643 -3.3858 -0.1372 C.3 1 noname 0.0440 25 C20 -2.4143 -2.2740 3.9553 C.2 1 noname -0.0258 26 C21 -2.3764 -4.8711 -0.4865 C.3 1 noname -0.0597 27 C22 -1.9483 -1.6238 5.1406 C.2 1 noname 0.0129 28 C23 -3.7232 -2.8607 3.9656 C.2 1 noname -0.0244 29 N4 -2.7981 -1.6011 6.2328 N.2 1 noname -0.2633 30 C24 -4.5830 -2.8256 5.1035 C.2 1 noname -0.0315 31 C25 -4.0572 -2.1630 6.2485 C.2 1 noname 0.0172 32 N5 -4.7992 -2.0839 7.3615 N.3 1 noname -0.1209 33 H1 4.0631 -2.1752 0.7947 H 1 noname 0.0660 34 H2 1.9664 0.1801 4.7345 H 1 noname 0.0631 35 H3 0.4994 -0.8449 2.9931 H 1 noname 0.0629 36 H4 6.6622 2.6216 5.4074 H 1 noname 0.0449 37 H5 6.3102 1.0027 6.3127 H 1 noname 0.0449 38 H6 5.2042 1.5353 2.3362 H 1 noname 0.0449 39 H7 6.0227 2.9255 3.3168 H 1 noname 0.0449 40 H8 2.8387 -1.8144 -0.8317 H 1 noname 0.0645 41 H9 8.7651 1.5392 5.6356 H 1 noname 0.0441 42 H10 7.9879 -0.0844 5.0661 H 1 noname 0.0441 43 H11 7.2382 0.3983 2.1534 H 1 noname 0.0441 44 H12 7.7110 2.1998 1.8442 H 1 noname 0.0441 45 H13 1.4716 -2.7675 -2.7353 H 1 noname 0.0839 46 H14 9.3831 1.4830 3.3524 H 1 noname 0.1223 47 H15 -2.5049 -3.2772 0.9204 H 1 noname 0.0329 48 H16 -2.8288 -2.8283 -0.8846 H 1 noname 0.0329 49 H17 -2.4208 -5.4578 0.4311 H 1 noname 0.0234 50 H18 -3.2817 -5.0398 -1.0697 H 1 noname 0.0234 51 H19 -1.5068 -5.1739 -1.0697 H 1 noname 0.0234 52 H20 -0.9664 -1.1556 5.2101 H 1 noname 0.0853 53 H21 -4.0820 -3.3577 3.0644 H 1 noname 0.0637 54 H22 -5.5759 -3.2752 5.0984 H 1 noname 0.0656 55 H23 -4.3511 -2.0541 8.2661 H 1 noname 0.1257 56 H24 -5.8066 -2.0541 7.2957 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 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 3 24 19 23 2 25 19 24 1 26 20 23 1 27 22 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 4 33 1 37 6 34 1 38 10 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 20 45 1 49 21 46 1 50 24 47 1 51 24 48 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 28 53 1 57 30 54 1 58 32 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1