@MOLECULE DB01234 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 3.2433 0.7116 1.0938 F 1 noname -0.2392 2 C1 2.7586 0.9345 -0.2127 C.3 1 noname 0.1519 3 C2 2.7841 -0.4804 -0.9520 C.3 1 noname 0.0442 4 C3 3.7665 1.9760 -0.8499 C.3 1 noname 0.0902 5 C4 1.2709 1.4834 -0.0726 C.3 1 noname 0.0005 6 C5 1.8225 -1.3582 -0.2043 C.2 1 noname -0.0275 7 C6 4.1732 -0.9751 -0.8239 C.2 1 noname -0.0376 8 C7 2.4727 -0.5197 -2.4896 C.3 1 noname -0.0491 9 O1 3.4514 2.2555 -2.2117 O.3 1 noname -0.3896 10 C8 3.8045 3.3187 -0.0783 C.3 1 noname -0.0149 11 C9 1.3683 2.8323 0.7033 C.3 1 noname -0.0263 12 C10 0.3581 0.3886 0.6023 C.3 1 noname -0.0432 13 C11 2.2100 -2.3975 0.5489 C.2 1 noname 0.0223 14 C12 0.4163 -0.9957 -0.1007 C.3 1 noname -0.0302 15 C13 4.5539 -2.0059 -0.0573 C.2 1 noname 0.0172 16 C14 2.3960 3.9160 0.2386 C.3 1 noname 0.0096 17 C15 0.1552 3.5679 1.2725 C.3 1 noname -0.0436 18 C16 3.5953 -2.8027 0.6976 C.2 1 noname 0.0644 19 C17 2.3639 4.7389 1.5867 C.3 1 noname 0.1334 20 C18 1.9584 4.6644 -1.0703 C.3 1 noname -0.0561 21 C19 0.8664 4.6802 2.0614 C.3 1 noname -0.0071 22 O2 3.9406 -3.7633 1.4191 O.2 1 noname -0.3034 23 O3 3.2442 4.1468 2.5583 O.3 1 noname -0.3810 24 C20 2.8558 6.2042 1.5663 C.2 1 noname 0.1743 25 C21 0.5548 4.4496 3.5567 C.3 1 noname -0.0593 26 O4 2.2907 7.0430 0.8317 O.2 1 noname -0.2780 27 C22 3.9804 6.6085 2.4049 C.3 1 noname 0.1047 28 O5 5.1925 6.4412 1.6842 O.3 1 noname -0.3883 29 H1 4.7592 1.5274 -0.8863 H 1 noname 0.0634 30 H2 0.7831 1.6975 -1.0236 H 1 noname 0.0340 31 H3 5.0133 -0.5285 -1.3558 H 1 noname 0.0587 32 H4 2.4057 -1.5562 -2.8203 H 1 noname 0.0244 33 H5 1.5257 -0.0152 -2.6815 H 1 noname 0.0244 34 H6 3.2702 -0.0152 -3.0349 H 1 noname 0.0244 35 H7 3.3407 1.4307 -2.6903 H 1 noname 0.2105 36 H8 4.2559 3.0892 0.8869 H 1 noname 0.0301 37 H9 4.2862 4.0291 -0.7502 H 1 noname 0.0301 38 H10 1.7237 2.2408 1.5470 H 1 noname 0.0313 39 H11 0.7661 0.2272 1.6001 H 1 noname 0.0274 40 H12 -0.6686 0.7344 0.4826 H 1 noname 0.0274 41 H13 1.3909 -2.9179 1.0451 H 1 noname 0.0663 42 H14 0.0555 -0.8775 -1.1225 H 1 noname 0.0313 43 H15 -0.0417 -1.7345 0.5569 H 1 noname 0.0313 44 H16 5.6275 -2.1935 -0.0479 H 1 noname 0.0660 45 H17 -0.3979 4.0189 0.4486 H 1 noname 0.0273 46 H18 -0.3548 2.9087 1.9751 H 1 noname 0.0273 47 H19 1.7019 3.9342 -1.8379 H 1 noname 0.0237 48 H20 1.0908 5.2893 -0.8588 H 1 noname 0.0237 49 H21 2.7789 5.2893 -1.4231 H 1 noname 0.0237 50 H22 0.4938 5.6883 1.8797 H 1 noname 0.0334 51 H23 2.9327 4.3563 3.4419 H 1 noname 0.2115 52 H24 0.5128 3.3792 3.7582 H 1 noname 0.0234 53 H25 1.3371 4.9034 4.1651 H 1 noname 0.0234 54 H26 -0.4054 4.9034 3.8019 H 1 noname 0.0234 55 H27 3.8788 7.6781 2.5885 H 1 noname 0.0647 56 H28 4.0248 5.9134 3.2434 H 1 noname 0.0647 57 H29 5.9206 6.3408 2.3017 H 1 noname 0.2106 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 2 13 6 14 1 14 7 15 2 15 10 16 1 16 11 17 1 17 11 16 1 18 12 14 1 19 13 18 1 20 15 18 1 21 16 19 1 22 16 20 1 23 17 21 1 24 18 22 2 25 19 23 1 26 19 24 1 27 19 21 1 28 21 25 1 29 24 26 2 30 24 27 1 31 27 28 1 32 4 29 1 33 5 30 1 34 7 31 1 35 8 32 1 36 8 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 10 37 1 41 11 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 14 43 1 47 15 44 1 48 17 45 1 49 17 46 1 50 20 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 23 51 1 55 25 52 1 56 25 53 1 57 25 54 1 58 27 55 1 59 27 56 1 60 28 57 1 @SUBSTRUCTURE 1 noname 1