@MOLECULE DB04727 58 62 1 SMALL USER_CHARGES @ATOM 1 F1 4.9268 -6.8108 -0.6657 F 1 noname -0.1546 2 C1 4.8785 -6.5336 -1.9359 C.2 1 noname 0.0655 3 C2 6.0214 -6.0975 -2.5960 C.2 1 noname 0.0585 4 C3 3.6840 -6.6735 -2.6329 C.2 1 noname 0.0133 5 N1 7.1428 -5.9662 -1.9417 N.2 1 noname -0.1871 6 C4 5.9698 -5.8013 -3.9531 C.2 1 noname 0.0314 7 C5 3.6324 -6.3773 -3.9900 C.2 1 noname -0.0071 8 C6 8.1911 -5.5661 -2.5472 C.2 1 noname -0.0194 9 C7 4.7753 -5.9412 -4.6501 C.2 1 noname -0.0013 10 O1 8.1421 -5.2848 -3.8359 O.3 1 noname -0.2514 11 N2 9.3168 -5.4343 -1.8903 N.3 1 noname 0.0147 12 C8 4.7211 -5.6300 -6.0755 C.3 1 noname 0.4162 13 C9 10.2733 -5.0051 -2.7249 C.2 1 noname -0.0185 14 F2 5.0103 -6.7571 -6.8006 F 1 noname -0.1661 15 F3 5.6379 -4.6526 -6.3651 F 1 noname -0.1661 16 F4 3.4643 -5.1882 -6.3994 F 1 noname -0.1661 17 C10 10.4843 -3.6421 -2.8980 C.2 1 noname -0.0479 18 C11 11.0545 -5.9228 -3.4174 C.2 1 noname -0.0479 19 C12 11.4765 -3.1969 -3.7637 C.2 1 noname -0.0366 20 C13 12.0467 -5.4775 -4.2831 C.2 1 noname -0.0366 21 C14 12.2577 -4.1146 -4.4563 C.2 1 noname -0.0565 22 C15 13.2499 -3.6693 -5.3220 C.2 1 noname 0.0483 23 C16 14.1251 -4.4414 -6.0957 C.2 1 noname 0.0612 24 C17 13.5992 -2.3550 -5.6168 C.2 1 noname 0.0450 25 O2 14.9854 -3.6485 -6.7930 O.3 1 noname -0.3436 26 C18 14.1170 -5.8304 -6.1454 C.2 1 noname -0.0379 27 C19 13.0244 -1.1160 -5.2404 C.2 1 noname 0.0654 28 C20 14.6711 -2.3538 -6.5154 C.2 1 noname 0.1165 29 C21 15.0313 -6.5025 -6.9482 C.2 1 noname -0.0175 30 C22 13.1946 -6.5475 -5.3924 C.2 1 noname -0.0175 31 N3 13.5524 0.0076 -5.8180 N.2 1 noname -0.2283 32 N4 12.0142 -1.0471 -4.3627 N.3 1 noname -0.1100 33 N5 15.1886 -1.1895 -7.0285 N.2 1 noname -0.2023 34 C23 15.0232 -7.8916 -6.9980 C.2 1 noname -0.0207 35 C24 13.1864 -7.9366 -5.4421 C.2 1 noname -0.0207 36 C25 14.6150 0.0129 -6.6998 C.2 1 noname 0.0657 37 C26 14.1008 -8.6086 -6.2449 C.2 1 noname 0.0135 38 O3 14.0929 -9.9577 -6.2932 O.3 1 noname -0.2760 39 C27 14.9556 -10.4723 -5.2896 C.3 1 noname 0.0423 40 H1 2.7878 -7.0154 -2.1152 H 1 noname 0.0654 41 H2 6.8660 -5.4593 -4.4708 H 1 noname 0.0652 42 H3 2.6958 -6.4869 -4.5365 H 1 noname 0.0629 43 H4 8.1229 -6.1010 -4.3411 H 1 noname 0.2209 44 H5 9.4285 -5.6306 -0.9059 H 1 noname 0.1378 45 H6 9.8717 -2.9225 -2.3549 H 1 noname 0.0639 46 H7 10.8891 -6.9916 -3.2817 H 1 noname 0.0639 47 H8 11.6419 -2.1281 -3.8994 H 1 noname 0.0629 48 H9 12.6593 -6.1972 -4.8263 H 1 noname 0.0629 49 H10 15.7546 -5.9402 -7.5388 H 1 noname 0.0630 50 H11 12.4776 -6.0205 -4.7628 H 1 noname 0.0630 51 H12 11.6930 -0.1485 -4.0319 H 1 noname 0.1258 52 H13 11.5740 -1.8938 -4.0319 H 1 noname 0.1258 53 H14 15.7401 -8.4186 -7.6275 H 1 noname 0.0650 54 H15 12.4631 -8.4988 -4.8516 H 1 noname 0.0650 55 H16 14.9916 0.9430 -7.1257 H 1 noname 0.1063 56 H17 14.5526 -10.2319 -4.3058 H 1 noname 0.0535 57 H18 15.0324 -11.5544 -5.3963 H 1 noname 0.0535 58 H19 15.9442 -10.0257 -5.3963 H 1 noname 0.0535 @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 6 9 2 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 12 16 1 17 13 17 2 18 13 18 1 19 17 19 1 20 18 20 2 21 19 21 2 22 20 21 1 23 21 22 1 24 22 23 2 25 22 24 1 26 23 25 1 27 23 26 1 28 24 27 2 29 24 28 1 30 25 28 1 31 26 29 2 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 2 36 29 34 1 37 30 35 2 38 31 36 2 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 38 39 1 44 4 40 1 45 6 41 1 46 7 42 1 47 10 43 1 48 11 44 1 49 17 45 1 50 18 46 1 51 19 47 1 52 20 48 1 53 29 49 1 54 30 50 1 55 32 51 1 56 32 52 1 57 34 53 1 58 35 54 1 59 36 55 1 60 39 56 1 61 39 57 1 62 39 58 1 @SUBSTRUCTURE 1 noname 1