@MOLECULE 50305292 65 70 1 SMALL USER_CHARGES @ATOM 1 F1 5.9729 -4.6477 -0.9716 F 1 noname -0.1607 2 C1 6.5169 -4.0324 0.0374 C.2 1 noname 0.0266 3 C2 5.6954 -3.2128 0.9056 C.2 1 noname 0.0144 4 C3 7.9191 -4.1712 0.2788 C.2 1 noname 0.0385 5 N1 4.3607 -3.0123 0.6195 N.3 1 noname -0.1199 6 C4 6.2836 -2.5530 2.0416 C.2 1 noname -0.0338 7 C5 8.4779 -3.4840 1.3971 C.2 1 noname 0.0043 8 C6 3.2830 -3.3078 1.5554 C.3 1 noname 0.0049 9 C7 4.0237 -2.4174 -0.6572 C.3 1 noname 0.0049 10 C8 7.6899 -2.6879 2.2896 C.2 1 noname -0.0138 11 F2 9.7565 -3.5847 1.6152 F 1 noname -0.1678 12 C9 2.3010 -2.1176 1.7959 C.3 1 noname -0.0207 13 C10 3.0904 -1.1871 -0.5672 C.3 1 noname -0.0207 14 C11 2.6092 -0.8703 0.8994 C.3 1 noname -0.0326 15 N2 1.4923 0.0183 0.9296 N.3 1 noname 0.0174 16 C12 0.4344 -0.0479 0.1086 C.2 1 noname 0.1234 17 C13 1.2833 1.0354 1.8017 C.2 1 noname -0.0426 18 N3 0.1848 -0.8866 -0.9299 N.2 1 noname -0.2455 19 C14 -0.4348 0.9434 0.4880 C.2 1 noname 0.0085 20 N4 0.0763 1.5976 1.5439 N.2 1 noname -0.2219 21 C15 -0.9371 -0.7645 -1.6988 C.2 1 noname 0.0677 22 C16 -1.6013 1.0300 -0.2804 C.2 1 noname 0.0741 23 N5 -1.7939 0.2126 -1.3439 N.2 1 noname -0.2569 24 C17 -1.2372 -1.5870 -2.8150 C.2 1 noname -0.0152 25 N6 -2.6287 1.7874 0.0130 N.3 1 noname -0.0797 26 C18 -2.4940 -1.4422 -3.5138 C.2 1 noname -0.0091 27 C19 -0.2814 -2.5629 -3.2515 C.2 1 noname -0.0200 28 C20 -2.7081 3.1094 -0.5379 C.3 1 noname 0.0282 29 C21 -3.6962 1.0718 0.6416 C.3 1 noname 0.0282 30 C22 -2.7896 -2.2578 -4.6430 C.2 1 noname -0.0304 31 C23 -0.5625 -3.3864 -4.3799 C.2 1 noname -0.0452 32 C24 -4.2056 3.4636 -0.8947 C.3 1 noname 0.0599 33 C25 -4.8885 1.1045 -0.3745 C.3 1 noname 0.0599 34 C26 -1.8114 -3.2141 -5.0548 C.2 1 noname -0.0315 35 C27 -4.0547 -2.1207 -5.3587 C.3 1 noname 0.0683 36 O1 -5.1347 2.3602 -1.0938 O.3 1 noname -0.3786 37 O2 -5.1315 -2.3831 -4.4710 O.3 1 noname -0.3915 38 H1 8.5442 -4.7835 -0.3711 H 1 noname 0.0684 39 H2 5.6665 -1.9538 2.7112 H 1 noname 0.0641 40 H3 2.7127 -4.1005 1.0712 H 1 noname 0.0435 41 H4 3.7899 -3.5006 2.5009 H 1 noname 0.0435 42 H5 4.9768 -2.0649 -1.0516 H 1 noname 0.0435 43 H6 3.4717 -3.1972 -1.1819 H 1 noname 0.0435 44 H7 8.1528 -2.1929 3.1433 H 1 noname 0.0653 45 H8 1.3182 -2.4743 1.4875 H 1 noname 0.0299 46 H9 2.4664 -1.7970 2.8245 H 1 noname 0.0299 47 H10 3.6963 -0.3368 -0.8800 H 1 noname 0.0299 48 H11 2.1967 -1.4561 -1.1303 H 1 noname 0.0299 49 H12 3.4129 -0.2951 1.3590 H 1 noname 0.0511 50 H13 1.9742 1.3503 2.5838 H 1 noname 0.1016 51 H14 -3.2290 -0.7078 -3.1845 H 1 noname 0.0634 52 H15 0.6644 -2.6793 -2.7223 H 1 noname 0.0630 53 H16 -2.3836 3.7684 0.2674 H 1 noname 0.0459 54 H17 -2.1379 3.0609 -1.4656 H 1 noname 0.0459 55 H18 -3.3494 0.0439 0.7478 H 1 noname 0.0459 56 H19 -3.9678 1.6493 1.5252 H 1 noname 0.0459 57 H20 0.1597 -4.1295 -4.7182 H 1 noname 0.0622 58 H21 -4.6179 3.9842 -0.0304 H 1 noname 0.0580 59 H22 -4.1873 3.9532 -1.8684 H 1 noname 0.0580 60 H23 -4.6361 0.3998 -1.1668 H 1 noname 0.0580 61 H24 -5.7960 0.9625 0.2124 H 1 noname 0.0580 62 H25 -2.0274 -3.8392 -5.9213 H 1 noname 0.0626 63 H26 -4.1483 -1.0753 -5.6526 H 1 noname 0.0614 64 H27 -4.0845 -2.9044 -6.1157 H 1 noname 0.0614 65 H28 -4.8245 -2.3083 -3.5645 H 1 noname 0.2105 @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 1 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 12 14 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 18 21 1 23 19 22 2 24 19 20 1 25 21 23 2 26 21 24 1 27 22 25 1 28 22 23 1 29 24 26 2 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 27 31 2 35 28 32 1 36 29 33 1 37 30 34 2 38 30 35 1 39 31 34 1 40 32 36 1 41 33 36 1 42 35 37 1 43 4 38 1 44 6 39 1 45 8 40 1 46 8 41 1 47 9 42 1 48 9 43 1 49 10 44 1 50 12 45 1 51 12 46 1 52 13 47 1 53 13 48 1 54 14 49 1 55 17 50 1 56 26 51 1 57 27 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 33 60 1 66 33 61 1 67 34 62 1 68 35 63 1 69 35 64 1 70 37 65 1 @SUBSTRUCTURE 1 noname 1