@MOLECULE DB01116 51 55 1 SMALL USER_CHARGES @ATOM 1 S1 0.4270 1.7997 1.1569 S.3 1 noname 0.5750 2 C1 0.0707 1.3526 -0.5736 C.3 1 noname -0.0021 3 C2 1.8192 0.6781 1.5758 C.3 1 noname -0.0127 4 C3 0.5892 3.6168 0.9587 C.3 1 noname -0.0305 5 C4 0.2817 -0.1273 -0.4349 C.3 1 noname 0.0700 6 C5 -1.1070 2.2995 -0.7548 C.3 1 noname -0.0160 7 C6 1.6248 -0.2067 0.3102 C.3 1 noname 0.0675 8 C7 -0.5480 3.6591 -0.1420 C.3 1 noname -0.0200 9 N1 0.6148 -0.9079 -1.5945 N.3 1 noname -0.0519 10 N2 1.7415 -1.6352 0.4212 N.3 1 noname -0.0521 11 C8 1.3852 -2.0133 -0.9657 C.2 1 noname -0.0254 12 C9 0.2990 -0.6871 -2.9509 C.3 1 noname 0.0327 13 C10 2.0918 -2.4394 1.5251 C.3 1 noname 0.0327 14 O1 1.6851 -3.0925 -1.5206 O.2 1 noname -0.2891 15 C11 -0.9715 -1.3335 -3.2662 C.2 1 noname -0.0485 16 C12 0.8872 -2.7971 2.2685 C.2 1 noname -0.0485 17 C13 -2.0425 -0.5749 -3.7241 C.2 1 noname -0.0530 18 C14 -1.1102 -2.7075 -3.1085 C.2 1 noname -0.0530 19 C15 0.7570 -2.4251 3.6015 C.2 1 noname -0.0530 20 C16 -0.1294 -3.5095 1.6433 C.2 1 noname -0.0530 21 C17 -3.2521 -1.1903 -4.0243 C.2 1 noname -0.0594 22 C18 -2.3199 -3.3229 -3.4087 C.2 1 noname -0.0594 23 C19 -0.3898 -2.7656 4.3092 C.2 1 noname -0.0594 24 C20 -1.2762 -3.8501 2.3510 C.2 1 noname -0.0594 25 C21 -3.3908 -2.5643 -3.8666 C.2 1 noname -0.0613 26 C22 -1.4064 -3.4781 3.6840 C.2 1 noname -0.0613 27 H1 0.4409 1.4046 -1.5974 H 1 noname 0.0722 28 H2 2.7835 1.1789 1.4906 H 1 noname 0.0685 29 H3 1.5982 0.0662 2.4504 H 1 noname 0.0685 30 H4 0.2394 4.1549 1.8398 H 1 noname 0.0668 31 H5 1.5346 3.8923 0.4915 H 1 noname 0.0668 32 H6 -0.6664 -0.5284 -0.0768 H 1 noname 0.0534 33 H7 -1.2618 2.4317 -1.8256 H 1 noname 0.0311 34 H8 -1.9210 1.9371 -0.1271 H 1 noname 0.0311 35 H9 2.4927 0.1839 -0.2210 H 1 noname 0.0531 36 H10 -1.4026 4.1035 0.3683 H 1 noname 0.0307 37 H11 -0.0891 4.1740 -0.9860 H 1 noname 0.0307 38 H12 0.1527 0.3878 -3.0574 H 1 noname 0.0486 39 H13 1.0732 -1.1917 -3.5289 H 1 noname 0.0486 40 H14 2.5044 -3.3596 1.1116 H 1 noname 0.0486 41 H15 2.7018 -1.8127 2.1758 H 1 noname 0.0486 42 H16 -1.9337 0.5026 -3.8478 H 1 noname 0.0626 43 H17 -0.2705 -3.3024 -2.7494 H 1 noname 0.0626 44 H18 1.5542 -1.8664 4.0918 H 1 noname 0.0626 45 H19 -0.0273 -3.8012 0.5980 H 1 noname 0.0626 46 H20 -4.0919 -0.5954 -4.3834 H 1 noname 0.0622 47 H21 -2.4287 -4.4004 -3.2851 H 1 noname 0.0622 48 H22 -0.4919 -2.4740 5.3545 H 1 noname 0.0622 49 H23 -2.0734 -4.4088 1.8607 H 1 noname 0.0622 50 H24 -4.3394 -3.0469 -4.1021 H 1 noname 0.0622 51 H25 -2.3058 -3.7452 4.2389 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 7 1 10 6 8 1 11 7 10 1 12 9 11 1 13 9 12 1 14 10 13 1 15 10 11 1 16 11 14 2 17 12 15 1 18 13 16 1 19 15 17 2 20 15 18 1 21 16 19 2 22 16 20 1 23 17 21 1 24 18 22 2 25 19 23 1 26 20 24 2 27 21 25 2 28 22 25 1 29 23 26 2 30 24 26 1 31 2 27 1 32 3 28 1 33 3 29 1 34 4 30 1 35 4 31 1 36 5 32 1 37 6 33 1 38 6 34 1 39 7 35 1 40 8 36 1 41 8 37 1 42 12 38 1 43 12 39 1 44 13 40 1 45 13 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 20 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 24 49 1 54 25 50 1 55 26 51 1 @SUBSTRUCTURE 1 noname 1