@MOLECULE 174300 56 60 1 SMALL USER_CHARGES @ATOM 1 F1 4.2812 1.4575 0.2176 F 1 noname -0.1245 2 C1 5.4022 0.8024 0.1362 C.2 1 noname 0.0986 3 N1 6.6000 1.4693 0.0634 N.2 1 noname -0.2004 4 C2 5.4127 -0.6355 0.1207 C.2 1 noname 0.0528 5 C3 7.8168 0.8293 -0.0273 C.2 1 noname 0.0119 6 C4 4.1945 -1.3622 0.2341 C.2 1 noname 0.0347 7 C5 6.6854 -1.2883 0.0049 C.2 1 noname -0.0059 8 C6 7.9184 -0.5871 -0.0660 C.2 1 noname -0.0262 9 N2 3.0629 -0.7467 -0.2300 N.2 1 noname -0.1928 10 C7 4.0734 -2.6717 0.8177 C.2 1 noname 0.0006 11 C8 1.8335 -1.2757 -0.1319 C.2 1 noname 0.0540 12 C9 2.8001 -3.2502 0.9433 C.2 1 noname -0.0105 13 N3 0.8080 -0.5572 -0.6054 N.2 1 noname -0.2297 14 C10 1.6492 -2.5358 0.4900 C.2 1 noname -0.0031 15 C11 -0.4757 -0.9818 -0.4806 C.2 1 noname 0.0954 16 C12 0.3044 -2.9565 0.5756 C.2 1 noname 0.0580 17 N4 -0.6999 -2.1679 0.1066 N.2 1 noname -0.2364 18 N5 -1.5059 -0.1880 -0.8330 N.3 1 noname -0.0528 19 N6 -0.0954 -4.1403 1.0186 N.3 1 noname -0.0852 20 C13 -2.5903 0.1940 0.0935 C.3 1 noname 0.0380 21 C14 -1.4500 0.3601 -2.1673 C.3 1 noname 0.0299 22 C15 -0.3540 -4.3794 2.4121 C.3 1 noname 0.0365 23 C16 -0.4725 -5.0462 -0.0177 C.3 1 noname 0.0284 24 C17 -2.9484 1.7007 -0.0604 C.3 1 noname 0.0625 25 C18 -2.4058 0.0057 1.6206 C.3 1 noname -0.0468 26 C19 -1.3019 1.8968 -1.9976 C.3 1 noname 0.0600 27 C20 -1.5330 -5.3921 2.6320 C.3 1 noname 0.0625 28 C21 -0.6833 -3.0553 3.1042 C.3 1 noname -0.0469 29 C22 -2.0040 -5.3270 0.1458 C.3 1 noname 0.0599 30 O1 -1.9995 2.4821 -0.8511 O.3 1 noname -0.3783 31 O2 -2.4766 -5.5072 1.5215 O.3 1 noname -0.3783 32 H1 8.7107 1.4516 -0.0691 H 1 noname 0.0840 33 H2 6.7174 -2.3772 -0.0311 H 1 noname 0.0631 34 H3 8.8767 -1.1006 -0.1447 H 1 noname 0.0639 35 H4 4.9460 -3.2254 1.1644 H 1 noname 0.0645 36 H5 2.7063 -4.2413 1.3872 H 1 noname 0.0632 37 H6 -3.3096 -0.5452 -0.2591 H 1 noname 0.0493 38 H7 -0.5383 -0.0297 -2.6200 H 1 noname 0.0459 39 H8 -2.4174 0.1519 -2.6242 H 1 noname 0.0459 40 H9 0.5867 -4.7939 2.7745 H 1 noname 0.0492 41 H10 -0.3131 -4.5084 -0.9523 H 1 noname 0.0459 42 H11 0.0755 -5.9671 0.1815 H 1 noname 0.0459 43 H12 -3.8770 1.7475 -0.6293 H 1 noname 0.0582 44 H13 -2.8967 2.1404 0.9356 H 1 noname 0.0582 45 H14 -2.3775 -1.0585 1.8547 H 1 noname 0.0247 46 H15 -1.4714 0.4716 1.9338 H 1 noname 0.0247 47 H16 -3.2385 0.4716 2.1474 H 1 noname 0.0247 48 H17 -0.2479 2.0870 -1.7949 H 1 noname 0.0580 49 H18 -1.7813 2.3528 -2.8637 H 1 noname 0.0580 50 H19 -1.0882 -6.3845 2.7056 H 1 noname 0.0582 51 H20 -2.1358 -5.0029 3.4525 H 1 noname 0.0582 52 H21 -0.6493 -3.1920 4.1851 H 1 noname 0.0247 53 H22 0.0460 -2.3004 2.8104 H 1 noname 0.0247 54 H23 -1.6813 -2.7300 2.8104 H 1 noname 0.0247 55 H24 -2.5249 -4.4335 -0.1984 H 1 noname 0.0580 56 H25 -2.1988 -6.2884 -0.3294 H 1 noname 0.0580 @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 2 8 6 9 2 9 6 10 1 10 7 8 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 14 1 16 13 15 1 17 14 16 2 18 15 17 2 19 15 18 1 20 16 19 1 21 16 17 1 22 20 18 1 23 18 21 1 24 22 19 1 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 24 30 1 33 26 30 1 34 27 31 1 35 29 31 1 36 5 32 1 37 7 33 1 38 8 34 1 39 10 35 1 40 12 36 1 41 20 37 1 42 21 38 1 43 21 39 1 44 22 40 1 45 23 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 27 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 @SUBSTRUCTURE 1 noname 1