@MOLECULE DB07494 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 2.9149 1.7090 -1.7871 O.3 1 noname -0.3648 2 C1 3.7862 0.9450 -2.6705 C.3 1 noname 0.1086 3 C2 1.8925 1.0399 -1.0146 C.3 1 noname 0.0716 4 C3 4.3273 1.8827 -3.6864 C.2 1 noname -0.0441 5 C4 3.2939 -0.3347 -3.2603 C.2 1 noname -0.0441 6 C5 0.5365 1.3121 -1.7612 C.3 1 noname 0.0251 7 C6 1.8901 1.4091 0.5220 C.3 1 noname 0.0251 8 C7 3.5764 2.3848 -4.8220 C.2 1 noname -0.0434 9 C8 5.6752 2.3018 -3.4795 C.2 1 noname -0.0491 10 C9 2.3734 -0.4736 -4.3750 C.2 1 noname -0.0434 11 C10 3.7296 -1.4867 -2.5509 C.2 1 noname -0.0491 12 C11 -0.7336 1.3038 -0.8378 C.3 1 noname 0.0034 13 C12 0.4541 1.3768 1.1842 C.3 1 noname 0.0034 14 C13 4.1697 3.3189 -5.7256 C.2 1 noname -0.0612 15 C14 2.1707 2.0283 -5.1272 C.3 1 noname 0.0113 16 C15 6.2542 3.2224 -4.4018 C.2 1 noname -0.0657 17 C16 1.8883 -1.7650 -4.7459 C.2 1 noname -0.0612 18 C17 1.8054 0.5383 -5.2713 C.3 1 noname 0.0113 19 C18 3.2162 -2.7664 -2.9419 C.2 1 noname -0.0657 20 N1 -0.4748 2.1667 0.3391 N.4 1 noname 0.0126 21 C19 -1.0266 -0.0508 -0.1591 C.3 1 noname 0.0049 22 C20 -0.2511 -0.0003 1.1793 C.3 1 noname 0.0049 23 C21 5.5137 3.7293 -5.5068 C.2 1 noname -0.0623 24 C22 2.3022 -2.9209 -4.0300 C.2 1 noname -0.0623 25 C23 -1.7244 2.3888 1.0648 C.3 1 noname -0.0209 26 C24 0.1325 3.4341 -0.0637 C.3 1 noname -0.0209 27 H1 4.5504 0.5528 -1.9994 H 1 noname 0.0707 28 H2 2.1633 -0.0158 -1.0288 H 1 noname 0.0609 29 H3 0.6120 2.3285 -2.1477 H 1 noname 0.0363 30 H4 0.4057 0.4761 -2.4483 H 1 noname 0.0363 31 H5 2.4640 0.6256 1.0169 H 1 noname 0.0363 32 H6 2.2212 2.4460 0.5793 H 1 noname 0.0363 33 H7 6.2511 1.9263 -2.6337 H 1 noname 0.0626 34 H8 4.4389 -1.3912 -1.7287 H 1 noname 0.0626 35 H9 -1.5642 1.6286 -1.4644 H 1 noname 0.0979 36 H10 0.5872 1.7494 2.1999 H 1 noname 0.0979 37 H11 3.6047 3.7131 -6.5703 H 1 noname 0.0625 38 H12 1.6145 2.3848 -4.2602 H 1 noname 0.0319 39 H13 1.9938 2.4705 -6.1077 H 1 noname 0.0319 40 H14 7.2853 3.5458 -4.2591 H 1 noname 0.0622 41 H15 1.1967 -1.8692 -5.5820 H 1 noname 0.0625 42 H16 2.1847 0.2420 -6.2492 H 1 noname 0.0319 43 H17 0.7374 0.4819 -5.0610 H 1 noname 0.0319 44 H18 3.5320 -3.6532 -2.3924 H 1 noname 0.0622 45 H19 -2.0911 -0.0815 0.0735 H 1 noname 0.0338 46 H20 -0.5803 -0.8328 -0.7735 H 1 noname 0.0338 47 H21 0.5216 -0.7683 1.1440 H 1 noname 0.0338 48 H22 -0.9832 -0.0006 1.9869 H 1 noname 0.0338 49 H23 5.9800 4.4377 -6.1915 H 1 noname 0.0622 50 H24 1.9265 -3.9052 -4.3095 H 1 noname 0.0622 51 H25 -1.5327 2.3548 2.1373 H 1 noname 0.0902 52 H26 -2.1302 3.3649 0.7990 H 1 noname 0.0902 53 H27 -2.4418 1.6124 0.7990 H 1 noname 0.0902 54 H28 0.4057 4.0045 0.8241 H 1 noname 0.0902 55 H29 1.0248 3.2369 -0.6577 H 1 noname 0.0902 56 H30 -0.5804 4.0060 -0.6577 H 1 noname 0.0902 @BOND 1 1 2 1 2 3 1 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 9 16 2 16 10 17 1 17 10 18 1 18 11 19 2 19 12 20 1 20 12 21 1 21 13 22 1 22 13 20 1 23 14 23 2 24 15 18 1 25 16 23 1 26 17 24 2 27 19 24 1 28 20 25 1 29 20 26 1 30 21 22 1 31 2 27 1 32 3 28 1 33 6 29 1 34 6 30 1 35 7 31 1 36 7 32 1 37 9 33 1 38 11 34 1 39 12 35 1 40 13 36 1 41 14 37 1 42 15 38 1 43 15 39 1 44 16 40 1 45 17 41 1 46 18 42 1 47 18 43 1 48 19 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 22 48 1 53 23 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 26 56 1 @SUBSTRUCTURE 1 noname 1