@MOLECULE DB00796 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7445 -1.6767 -0.2323 O.2 1 noname -0.2574 2 C1 0.1251 -0.7865 -0.1145 C.2 1 noname 0.0936 3 O2 1.4099 -1.0516 -0.4332 O.3 1 noname -0.2175 4 C2 -0.2308 0.4764 0.3445 C.2 1 noname 0.0168 5 C3 0.7321 1.5235 0.4940 C.2 1 noname -0.0252 6 C4 -1.5740 0.7983 0.6915 C.2 1 noname -0.0009 7 N1 2.0527 1.5835 0.2614 N.3 1 noname 0.0081 8 C5 0.3836 2.8078 0.9613 C.2 1 noname 0.0292 9 C6 -1.9265 2.1028 1.1633 C.2 1 noname -0.0281 10 C7 2.5025 2.8266 0.5437 C.2 1 noname 0.0438 11 C8 2.8670 0.5107 -0.1957 C.3 1 noname -0.0024 12 N2 1.4786 3.5804 0.9883 N.2 1 noname -0.1892 13 C9 -0.9559 3.1396 1.3104 C.2 1 noname 0.0068 14 O3 3.7777 3.2466 0.4024 O.3 1 noname -0.2254 15 C10 3.2676 -0.3573 0.9203 C.2 1 noname -0.0431 16 C11 3.9601 3.7749 -0.9030 C.3 1 noname 0.0536 17 C12 2.7476 -1.6775 1.0723 C.2 1 noname -0.0526 18 C13 4.2514 0.2261 1.7760 C.2 1 noname -0.0526 19 C14 5.4053 4.2509 -1.0632 C.3 1 noname -0.0409 20 C15 3.2341 -2.4089 2.2028 C.2 1 noname -0.0421 21 C16 4.7075 -0.5371 2.8542 C.2 1 noname -0.0421 22 C17 4.1930 -1.8301 3.1473 C.2 1 noname -0.0450 23 C18 4.6307 -2.4544 4.4226 C.2 1 noname 0.0053 24 C19 5.3656 -1.7878 5.5231 C.2 1 noname -0.0056 25 C20 4.2685 -3.8298 4.6444 C.2 1 noname -0.0362 26 C21 5.5671 -0.3731 5.7333 C.2 1 noname 0.1360 27 C22 5.8488 -2.5373 6.6380 C.2 1 noname -0.0101 28 C23 4.6625 -4.5301 5.8201 C.2 1 noname -0.0332 29 N3 6.5750 0.3046 6.3434 N.2 1 noname -0.1022 30 N4 4.6597 0.5671 5.4454 N.2 1 noname -0.2414 31 C24 5.4860 -3.8959 6.7873 C.2 1 noname -0.0489 32 N5 6.2845 1.5749 6.3156 N.2 1 noname -0.1772 33 N6 5.1182 1.7167 5.7741 N.3 1 noname 0.0472 34 H1 1.9237 -1.1576 0.3708 H 1 noname 0.2216 35 H2 -2.3449 0.0338 0.5946 H 1 noname 0.0631 36 H3 -2.9653 2.3129 1.4182 H 1 noname 0.0623 37 H4 2.2337 -0.0854 -0.8527 H 1 noname 0.0524 38 H5 3.7754 0.9708 -0.5846 H 1 noname 0.0524 39 H6 -1.2236 4.1329 1.6705 H 1 noname 0.0645 40 H7 3.8039 2.9357 -1.5808 H 1 noname 0.0570 41 H8 3.3092 4.6476 -0.9571 H 1 noname 0.0570 42 H9 2.0268 -2.0991 0.3716 H 1 noname 0.0626 43 H10 4.6445 1.2292 1.6103 H 1 noname 0.0626 44 H11 5.8507 4.3976 -0.0792 H 1 noname 0.0254 45 H12 5.9758 3.5018 -1.6122 H 1 noname 0.0254 46 H13 5.4190 5.1924 -1.6122 H 1 noname 0.0254 47 H14 2.8677 -3.4253 2.3470 H 1 noname 0.0629 48 H15 5.4877 -0.1113 3.4851 H 1 noname 0.0629 49 H16 3.6764 -4.3586 3.8975 H 1 noname 0.0629 50 H17 6.4978 -2.0701 7.3786 H 1 noname 0.0630 51 H18 4.3322 -5.5563 5.9805 H 1 noname 0.0622 52 H19 5.8425 -4.4565 7.6514 H 1 noname 0.0622 53 H20 4.6379 2.5933 5.6296 H 1 noname 0.2008 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 7 10 1 10 7 11 1 11 8 12 1 12 8 13 2 13 9 13 1 14 10 14 1 15 10 12 2 16 11 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 24 27 1 30 25 28 2 31 26 29 1 32 26 30 2 33 27 31 2 34 28 31 1 35 29 32 2 36 30 33 1 37 32 33 1 38 3 34 1 39 6 35 1 40 9 36 1 41 11 37 1 42 11 38 1 43 13 39 1 44 16 40 1 45 16 41 1 46 17 42 1 47 18 43 1 48 19 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 21 48 1 53 25 49 1 54 27 50 1 55 28 51 1 56 31 52 1 57 33 53 1 @SUBSTRUCTURE 1 noname 1