@MOLECULE 245523 61 65 1 SMALL USER_CHARGES @ATOM 1 F1 1.0248 -1.0202 -6.6846 F 1 noname -0.1250 2 C1 1.9540 -1.5739 -5.9616 C.2 1 noname 0.0924 3 N1 3.1372 -1.9534 -6.5372 N.2 1 noname -0.1766 4 C2 1.7423 -1.7882 -4.5611 C.2 1 noname 0.0283 5 C3 4.1651 -2.5432 -5.8395 C.2 1 noname 0.0645 6 C4 0.4916 -1.3935 -3.9369 C.2 1 noname -0.0299 7 C5 2.8365 -2.4082 -3.8468 C.2 1 noname -0.0086 8 O1 5.2962 -2.8849 -6.4924 O.3 1 noname -0.2408 9 C6 4.0619 -2.8005 -4.4469 C.2 1 noname 0.0007 10 C7 0.3057 -1.6256 -2.5500 C.2 1 noname -0.0044 11 C8 -0.5979 -0.7680 -4.6457 C.2 1 noname -0.0208 12 C9 5.1773 -4.2122 -6.9827 C.3 1 noname 0.0563 13 C10 -0.8891 -1.2488 -1.8959 C.2 1 noname 0.0156 14 C11 -1.8180 -0.3781 -4.0348 C.2 1 noname -0.0061 15 C12 6.4592 -4.5994 -7.7227 C.3 1 noname -0.0162 16 C13 -1.9435 -0.6236 -2.6473 C.2 1 noname 0.0475 17 C14 -1.1197 -1.4098 -0.5183 C.2 1 noname 0.0300 18 C15 6.3310 -6.0296 -8.2509 C.3 1 noname -0.0002 19 N2 -3.0914 -0.2311 -2.0116 N.2 1 noname -0.2393 20 N3 -0.3912 -1.9384 0.4889 N.3 1 noname -0.1045 21 C16 -2.2956 -0.9524 0.0747 C.2 1 noname 0.0322 22 N4 7.5560 -6.3996 -8.9580 N.3 1 noname -0.3092 23 C17 -3.3183 -0.3600 -0.6773 C.2 1 noname 0.0274 24 C18 -1.1039 -1.7853 1.6462 C.2 1 noname 0.1303 25 C19 0.8959 -2.5419 0.3005 C.3 1 noname 0.0235 26 N5 -2.2687 -1.1705 1.3918 N.3 1 noname -0.1056 27 C20 7.4335 -7.7662 -9.4628 C.3 1 noname -0.0136 28 C21 7.7679 -5.4837 -10.0777 C.3 1 noname -0.0136 29 O2 -0.7252 -2.1630 2.7760 O.2 1 noname -0.2510 30 C22 0.8348 -4.0665 0.1801 C.3 1 noname -0.0365 31 C23 1.8794 -2.6613 1.4677 C.3 1 noname -0.0365 32 C24 -3.2649 -0.8241 2.3275 C.3 1 noname 0.0008 33 C25 1.6565 -4.1830 1.4727 C.3 1 noname -0.0503 34 H1 2.7298 -2.5934 -2.7779 H 1 noname 0.0632 35 H2 4.8669 -3.2664 -3.8785 H 1 noname 0.0667 36 H3 1.0981 -2.1039 -1.9744 H 1 noname 0.0636 37 H4 -0.4922 -0.5774 -5.7137 H 1 noname 0.0629 38 H5 5.0948 -4.8428 -6.0975 H 1 noname 0.0573 39 H6 4.3644 -4.1825 -7.7083 H 1 noname 0.0573 40 H7 -2.6215 0.0884 -4.6049 H 1 noname 0.0645 41 H8 6.5290 -3.9474 -8.5934 H 1 noname 0.0303 42 H9 7.2594 -4.6078 -6.9826 H 1 noname 0.0303 43 H10 6.2695 -6.6941 -7.3891 H 1 noname 0.0431 44 H11 5.5391 -6.0337 -8.9999 H 1 noname 0.0431 45 H12 -4.2548 -0.0126 -0.2409 H 1 noname 0.0857 46 H13 1.1360 -1.8570 -0.5128 H 1 noname 0.0476 47 H14 7.3714 -8.4592 -8.6237 H 1 noname 0.0394 48 H15 6.5325 -7.8497 -10.0705 H 1 noname 0.0394 49 H16 8.3053 -8.0086 -10.0705 H 1 noname 0.0394 50 H17 7.9402 -6.0571 -10.9885 H 1 noname 0.0394 51 H18 6.8862 -4.8555 -10.2052 H 1 noname 0.0394 52 H19 8.6351 -4.8555 -9.8742 H 1 noname 0.0394 53 H20 -0.1827 -4.4263 0.3329 H 1 noname 0.0283 54 H21 1.4112 -4.4102 -0.6788 H 1 noname 0.0283 55 H22 2.8922 -2.4177 1.1470 H 1 noname 0.0283 56 H23 1.4684 -2.2052 2.3684 H 1 noname 0.0283 57 H24 -2.8775 -0.9588 3.3374 H 1 noname 0.0404 58 H25 -3.5515 0.2178 2.1842 H 1 noname 0.0404 59 H26 -4.1360 -1.4635 2.1842 H 1 noname 0.0404 60 H27 1.0209 -4.4769 2.3080 H 1 noname 0.0268 61 H28 2.5923 -4.7104 1.2880 H 1 noname 0.0268 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 10 13 1 14 11 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 14 16 1 19 15 18 1 20 16 19 2 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 21 23 2 29 22 27 1 30 22 28 1 31 24 29 2 32 24 26 1 33 25 30 1 34 25 31 1 35 26 32 1 36 30 33 1 37 31 33 1 38 7 34 1 39 9 35 1 40 10 36 1 41 11 37 1 42 12 38 1 43 12 39 1 44 14 40 1 45 15 41 1 46 15 42 1 47 18 43 1 48 18 44 1 49 23 45 1 50 25 46 1 51 27 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 57 30 53 1 58 30 54 1 59 31 55 1 60 31 56 1 61 32 57 1 62 32 58 1 63 32 59 1 64 33 60 1 65 33 61 1 @SUBSTRUCTURE 1 noname 1