@MOLECULE 174308 59 63 1 SMALL USER_CHARGES @ATOM 1 F1 8.9037 1.5425 -0.0792 F 1 noname -0.1287 2 C1 7.8168 0.8293 -0.0273 C.2 1 noname 0.0836 3 N1 6.6000 1.4693 0.0634 N.2 1 noname -0.2090 4 C2 7.9184 -0.5871 -0.0660 C.2 1 noname 0.0202 5 C3 5.4022 0.8024 0.1362 C.2 1 noname 0.0362 6 C4 6.6854 -1.2883 0.0049 C.2 1 noname -0.0028 7 C5 5.4127 -0.6355 0.1207 C.2 1 noname -0.0117 8 C6 4.1442 1.5376 0.2275 C.3 1 noname 0.0397 9 C7 4.1945 -1.3622 0.2341 C.2 1 noname 0.0317 10 N2 3.0629 -0.7467 -0.2300 N.2 1 noname -0.2006 11 C8 4.0734 -2.6717 0.8177 C.2 1 noname -0.0068 12 C9 1.8335 -1.2757 -0.1319 C.2 1 noname 0.0522 13 C10 2.8001 -3.2502 0.9433 C.2 1 noname -0.0125 14 N3 0.8080 -0.5572 -0.6054 N.2 1 noname -0.2299 15 C11 1.6492 -2.5358 0.4900 C.2 1 noname -0.0090 16 C12 -0.4757 -0.9818 -0.4806 C.2 1 noname 0.0954 17 C13 0.3044 -2.9565 0.5756 C.2 1 noname 0.0571 18 N4 -0.6999 -2.1679 0.1066 N.2 1 noname -0.2365 19 N5 -1.5059 -0.1880 -0.8330 N.3 1 noname -0.0528 20 N6 -0.0954 -4.1403 1.0186 N.3 1 noname -0.0852 21 C14 -2.5903 0.1940 0.0935 C.3 1 noname 0.0380 22 C15 -1.4500 0.3601 -2.1673 C.3 1 noname 0.0299 23 C16 -0.3540 -4.3794 2.4121 C.3 1 noname 0.0365 24 C17 -0.4725 -5.0462 -0.0177 C.3 1 noname 0.0284 25 C18 -2.9484 1.7007 -0.0604 C.3 1 noname 0.0625 26 C19 -2.4058 0.0057 1.6206 C.3 1 noname -0.0468 27 C20 -1.3019 1.8968 -1.9976 C.3 1 noname 0.0600 28 C21 -1.5330 -5.3921 2.6320 C.3 1 noname 0.0625 29 C22 -0.6833 -3.0553 3.1042 C.3 1 noname -0.0469 30 C23 -2.0040 -5.3270 0.1458 C.3 1 noname 0.0599 31 O1 -1.9995 2.4821 -0.8511 O.3 1 noname -0.3783 32 O2 -2.4766 -5.5072 1.5215 O.3 1 noname -0.3783 33 H1 8.8767 -1.1006 -0.1447 H 1 noname 0.0670 34 H2 6.7174 -2.3772 -0.0311 H 1 noname 0.0631 35 H3 3.8865 1.6881 1.2759 H 1 noname 0.0296 36 H4 4.2524 2.5051 -0.2626 H 1 noname 0.0296 37 H5 3.3543 0.9684 -0.2626 H 1 noname 0.0296 38 H6 4.9460 -3.2254 1.1644 H 1 noname 0.0645 39 H7 2.7063 -4.2413 1.3872 H 1 noname 0.0632 40 H8 -3.3096 -0.5452 -0.2591 H 1 noname 0.0493 41 H9 -0.5383 -0.0297 -2.6200 H 1 noname 0.0459 42 H10 -2.4174 0.1519 -2.6242 H 1 noname 0.0459 43 H11 0.5867 -4.7939 2.7745 H 1 noname 0.0492 44 H12 -0.3131 -4.5084 -0.9523 H 1 noname 0.0459 45 H13 0.0755 -5.9671 0.1815 H 1 noname 0.0459 46 H14 -3.8770 1.7475 -0.6293 H 1 noname 0.0582 47 H15 -2.8967 2.1404 0.9356 H 1 noname 0.0582 48 H16 -2.3775 -1.0585 1.8547 H 1 noname 0.0247 49 H17 -1.4714 0.4716 1.9338 H 1 noname 0.0247 50 H18 -3.2385 0.4716 2.1474 H 1 noname 0.0247 51 H19 -0.2479 2.0870 -1.7949 H 1 noname 0.0580 52 H20 -1.7813 2.3528 -2.8637 H 1 noname 0.0580 53 H21 -1.0882 -6.3845 2.7056 H 1 noname 0.0582 54 H22 -2.1358 -5.0029 3.4525 H 1 noname 0.0582 55 H23 -0.6493 -3.1920 4.1851 H 1 noname 0.0247 56 H24 0.0460 -2.3004 2.8104 H 1 noname 0.0247 57 H25 -1.6813 -2.7300 2.8104 H 1 noname 0.0247 58 H26 -2.5249 -4.4335 -0.1984 H 1 noname 0.0580 59 H27 -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 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 15 1 17 14 16 1 18 15 17 2 19 16 18 2 20 16 19 1 21 17 20 1 22 17 18 1 23 21 19 1 24 19 22 1 25 23 20 1 26 20 24 1 27 21 25 1 28 21 26 1 29 22 27 1 30 23 28 1 31 23 29 1 32 24 30 1 33 25 31 1 34 27 31 1 35 28 32 1 36 30 32 1 37 4 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 11 38 1 43 13 39 1 44 21 40 1 45 22 41 1 46 22 42 1 47 23 43 1 48 24 44 1 49 24 45 1 50 25 46 1 51 25 47 1 52 26 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 @SUBSTRUCTURE 1 noname 1