@MOLECULE DB01552 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6404 -0.9457 -3.1245 O.2 1 noname -0.2534 2 C1 -1.3626 -0.5695 -1.9653 C.2 1 noname 0.1431 3 O2 -0.8182 -1.4374 -1.0862 O.3 1 noname -0.1986 4 C2 -1.6269 0.8086 -1.5620 C.3 1 noname 0.0309 5 C3 -0.4982 -1.0039 0.2496 C.3 1 noname 0.1081 6 C4 -3.1225 1.1017 -1.6974 C.3 1 noname -0.0560 7 C5 0.5149 0.1349 0.0634 C.2 1 noname -0.0406 8 C6 0.2044 -2.0954 1.1383 C.3 1 noname 0.0053 9 C7 -1.9426 -0.8811 0.8725 C.3 1 noname -0.0058 10 C8 1.5948 -0.0898 -0.8855 C.2 1 noname -0.0478 11 C9 0.5891 1.3304 0.8742 C.2 1 noname -0.0478 12 C10 -0.4836 -3.4860 1.0340 C.3 1 noname 0.0038 13 C11 0.2107 -1.6377 2.5982 C.3 1 noname -0.0490 14 C12 -2.7349 -2.2537 0.8203 C.3 1 noname 0.0010 15 C13 2.7391 0.7580 -0.9746 C.2 1 noname -0.0580 16 C14 1.7266 2.2089 0.8094 C.2 1 noname -0.0580 17 N1 -1.9611 -3.4647 1.2498 N.3 1 noname -0.3057 18 C15 0.8940 -2.6993 3.4625 C.3 1 noname -0.0649 19 C16 2.7850 1.8868 -0.1014 C.2 1 noname -0.0610 20 C17 -2.5576 -4.6601 0.6559 C.3 1 noname -0.0133 21 H1 -1.3750 0.8646 -0.5030 H 1 noname 0.0369 22 H2 -1.1018 1.4373 -2.2812 H 1 noname 0.0369 23 H3 -3.5668 1.1888 -0.7059 H 1 noname 0.0236 24 H4 -3.2619 2.0359 -2.2413 H 1 noname 0.0236 25 H5 -3.6042 0.2892 -2.2413 H 1 noname 0.0236 26 H6 1.2312 -2.2130 0.7919 H 1 noname 0.0349 27 H7 -1.7983 -0.6512 1.9281 H 1 noname 0.0313 28 H8 -2.4896 -0.1878 0.2335 H 1 noname 0.0313 29 H9 1.5438 -0.9393 -1.5666 H 1 noname 0.0626 30 H10 -0.2309 1.5749 1.5494 H 1 noname 0.0626 31 H11 -0.3558 -3.8173 0.0035 H 1 noname 0.0434 32 H12 -0.0895 -4.0878 1.8529 H 1 noname 0.0434 33 H13 0.8339 -0.7447 2.6454 H 1 noname 0.0268 34 H14 -0.8302 -1.5934 2.9186 H 1 noname 0.0268 35 H15 -3.5405 -2.1752 1.5503 H 1 noname 0.0431 36 H16 -2.9661 -2.4391 -0.2286 H 1 noname 0.0431 37 H17 3.5442 0.5520 -1.6799 H 1 noname 0.0622 38 H18 1.7851 3.0986 1.4363 H 1 noname 0.0622 39 H19 0.7420 -2.4633 4.5158 H 1 noname 0.0230 40 H20 0.4650 -3.6772 3.2438 H 1 noname 0.0230 41 H21 1.9617 -2.7138 3.2438 H 1 noname 0.0230 42 H22 3.6649 2.5295 -0.1314 H 1 noname 0.0622 43 H23 -2.8923 -5.3307 1.4474 H 1 noname 0.0394 44 H24 -3.4090 -4.3730 0.0388 H 1 noname 0.0394 45 H25 -1.8163 -5.1678 0.0388 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 8 13 1 13 9 14 1 14 10 15 1 15 11 16 2 16 12 17 1 17 13 18 1 18 14 17 1 19 15 19 2 20 16 19 1 21 17 20 1 22 4 21 1 23 4 22 1 24 6 23 1 25 6 24 1 26 6 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 18 39 1 41 18 40 1 42 18 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 @SUBSTRUCTURE 1 noname 1