@MOLECULE FDBD03037 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.6866 -0.2553 1.3456 C.3 1 UNK -0.0253 2 C1 0.0969 -0.3984 -0.0589 C.3 1 UNK 0.1069 3 C2 0.8149 -1.5274 -0.8009 C.3 1 UNK -0.0253 4 C3 -1.3945 -0.7240 0.0450 C.3 1 UNK -0.0253 5 O 0.2710 0.8463 -0.7861 O.2 1 UNK -0.4440 6 C4 1.5358 1.2781 -0.9665 C.2 1 UNK 0.3905 7 N 2.5392 0.5818 -0.4938 N.2 1 UNK -0.1594 8 C5 3.8235 0.9639 -0.7638 C.ar 1 UNK 0.1598 9 C6 4.4585 1.8955 0.0623 C.ar 1 UNK -0.0172 10 C7 5.7568 2.2711 -0.2243 C.ar 1 UNK -0.0564 11 C8 6.3837 1.7053 -1.3279 C.ar 1 UNK -0.0368 12 C9 5.6988 0.7904 -2.1027 C.ar 1 UNK 0.0835 13 C10 6.3769 0.1753 -3.2998 C.3 1 UNK 0.1596 14 O1 7.7419 0.5963 -3.3425 O.2 1 UNK -0.3868 15 N1 8.4427 0.1620 -4.4937 N.2 1 UNK -0.0756 16 C11 9.6657 0.5598 -4.7004 C.2 1 UNK 0.2032 17 C12 10.3603 0.1974 -5.9583 C.ar 1 UNK 0.0118 18 C13 11.6715 0.6170 -6.1799 C.ar 1 UNK -0.0522 19 C14 12.3130 0.2764 -7.3531 C.ar 1 UNK -0.0611 20 C15 11.6579 -0.4798 -8.3085 C.ar 1 UNK -0.0617 21 C16 10.3571 -0.8991 -8.0944 C.ar 1 UNK -0.0611 22 C17 9.7072 -0.5696 -6.9225 C.ar 1 UNK -0.0522 23 C18 10.3611 1.3733 -3.6797 C.ar 1 UNK 0.3564 24 N2 11.1680 0.9327 -2.7322 N.ar 1 UNK -0.1958 25 N3 11.5688 1.9495 -2.0501 N.ar 1 UNK -0.0031 26 N4 11.0469 3.0243 -2.5278 N.ar 1 UNK 0.1370 27 N5 10.3011 2.7191 -3.5352 N.ar 1 UNK -0.0444 28 C19 9.5274 3.6503 -4.3601 C.3 1 UNK 0.1703 29 N6 4.4615 0.4430 -1.8066 N.ar 1 UNK -0.2291 30 O2 1.7673 2.4271 -1.6336 O.2 1 UNK -0.4655 31 H 0.5583 -1.1725 1.8815 H 1 UNK 0.0268 32 H1 0.1844 0.5342 1.8646 H 1 UNK 0.0268 33 H2 1.7296 -0.0275 1.2730 H 1 UNK 0.0268 34 H3 0.6866 -2.4446 -0.2650 H 1 UNK 0.0268 35 H4 1.8579 -1.2997 -0.8736 H 1 UNK 0.0268 36 H5 0.4024 -1.6275 -1.7831 H 1 UNK 0.0268 37 H6 -1.5228 -1.6412 0.5809 H 1 UNK 0.0268 38 H7 -1.8070 -0.8240 -0.9372 H 1 UNK 0.0268 39 H8 -1.8966 0.0656 0.5640 H 1 UNK 0.0268 40 H9 3.9647 2.2970 0.8747 H 1 UNK 0.0655 41 H10 6.2503 2.9569 0.3683 H 1 UNK 0.0619 42 H11 7.3531 1.9668 -1.5664 H 1 UNK 0.0637 43 H12 5.8785 0.4899 -4.1928 H 1 UNK 0.0790 44 H13 6.3347 -0.8912 -3.2247 H 1 UNK 0.0790 45 H14 12.1611 1.1812 -5.4679 H 1 UNK 0.0624 46 H15 13.2834 0.5864 -7.5182 H 1 UNK 0.0618 47 H16 12.1416 -0.7322 -9.1845 H 1 UNK 0.0618 48 H17 9.8718 -1.4594 -8.8125 H 1 UNK 0.0618 49 H18 8.7398 -0.8902 -6.7600 H 1 UNK 0.0624 50 H19 11.4189 -0.0062 -2.5748 H 1 UNK 0.1967 51 H20 9.0077 3.1059 -5.1206 H 1 UNK 0.1018 52 H21 10.1888 4.3570 -4.8162 H 1 UNK 0.1018 53 H22 8.8206 4.1682 -3.7460 H 1 UNK 0.1018 54 H23 1.0494 2.9253 -1.9718 H 1 UNK 0.2969 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 30 1 8 7 8 1 9 8 29 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 11 12 ar 14 12 13 1 15 12 29 ar 16 13 14 1 17 14 15 1 18 15 16 2 19 16 17 1 20 16 23 1 21 17 22 ar 22 17 18 ar 23 18 19 ar 24 19 20 ar 25 20 21 ar 26 21 22 ar 27 23 27 ar 28 23 24 ar 29 24 25 ar 30 25 26 ar 31 26 27 ar 32 27 28 1 33 1 31 1 34 1 32 1 35 1 33 1 36 3 34 1 37 3 35 1 38 3 36 1 39 4 37 1 40 4 38 1 41 4 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 13 43 1 46 13 44 1 47 18 45 1 48 19 46 1 49 20 47 1 50 21 48 1 51 22 49 1 52 24 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 30 54 1