@MOLECULE 89735915 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4140 -0.4727 3.0555 O.3 1 noname 0.0000 2 O2 -2.9687 -1.6390 2.8542 O.3 1 noname 0.0000 3 O3 -1.6392 1.2900 2.0669 O.2 1 noname 0.0000 4 N1 2.4225 0.8871 4.8173 N.3 1 noname 0.0000 5 C1 1.4905 -0.1697 4.4815 C.3 1 noname 0.0000 6 C2 0.4274 0.5352 3.6559 C.3 1 noname 0.0000 7 C3 2.5507 1.7219 3.6202 C.3 1 noname 0.0000 8 C4 1.3536 1.3488 2.7391 C.3 1 noname 0.0000 9 C5 -3.6355 -0.2997 0.9071 C.3 1 noname 0.0000 10 C6 -2.4490 -1.0130 1.6674 C.3 1 noname 0.0000 11 C7 -4.7527 -1.2335 0.4162 C.3 1 noname 0.0000 12 C8 -4.4805 0.7421 1.6621 C.3 1 noname 0.0000 13 C9 -5.8123 -0.2882 -0.1251 C.3 1 noname 0.0000 14 C10 -5.7345 0.9287 0.8003 C.3 1 noname 0.0000 15 C11 3.7223 0.3043 5.1464 C.3 1 noname 0.0000 16 C12 1.8490 1.6943 5.8929 C.3 1 noname 0.0000 17 C13 -1.4882 0.0646 2.2626 C.2 1 noname 0.0000 18 C14 -1.7949 -2.0290 0.7318 C.2 1 noname 0.0000 19 C15 -0.7369 -1.6746 -0.1874 C.2 1 noname 0.0000 20 C16 -2.3119 -3.3918 0.7010 C.2 1 noname 0.0000 21 C17 -0.1977 -2.6383 -1.0987 C.2 1 noname 0.0000 22 C18 -1.7993 -4.3568 -0.2062 C.2 1 noname 0.0000 23 C19 -0.7441 -3.9590 -1.0876 C.2 1 noname 0.0000 24 H1 1.0414 -0.5615 5.3941 H 1 noname 0.0000 25 H2 1.9931 -0.9163 3.8667 H 1 noname 0.0000 26 H3 -0.1178 1.2356 4.3030 H 1 noname 0.0000 27 H4 2.4817 2.7728 3.9010 H 1 noname 0.0000 28 H5 3.4695 1.5263 3.0673 H 1 noname 0.0000 29 H6 -3.2597 0.1951 0.0116 H 1 noname 0.0000 30 H7 0.8418 2.2562 2.4184 H 1 noname 0.0000 31 H8 1.6949 0.7145 1.9210 H 1 noname 0.0000 32 H9 -5.1592 -1.7893 1.2612 H 1 noname 0.0000 33 H10 -4.4091 -1.9564 -0.3236 H 1 noname 0.0000 34 H11 -4.7648 0.3428 2.6356 H 1 noname 0.0000 35 H12 -3.9443 1.6754 1.8342 H 1 noname 0.0000 36 H13 -6.7943 -0.7523 -0.0333 H 1 noname 0.0000 37 H14 -5.5470 0.0105 -1.1392 H 1 noname 0.0000 38 H15 -6.6155 0.9544 1.4415 H 1 noname 0.0000 39 H16 -5.6832 1.8278 0.1861 H 1 noname 0.0000 40 H17 2.5412 2.4943 6.1555 H 1 noname 0.0000 41 H18 4.4236 1.0995 5.3991 H 1 noname 0.0000 42 H19 3.6139 -0.3684 5.9972 H 1 noname 0.0000 43 H20 4.0984 -0.2528 4.2884 H 1 noname 0.0000 44 H21 0.9049 2.1255 5.5598 H 1 noname 0.0000 45 H22 1.6732 1.0650 6.7653 H 1 noname 0.0000 46 H23 -2.2399 -2.0851 3.3341 H 1 noname 0.0000 47 H24 -0.3688 -0.7233 -0.1867 H 1 noname 0.0000 48 H25 -3.0573 -3.6577 1.3445 H 1 noname 0.0000 49 H26 0.5562 -2.3890 -1.7388 H 1 noname 0.0000 50 H27 -2.1723 -5.3059 -0.2289 H 1 noname 0.0000 51 H28 -0.3652 -4.6486 -1.7366 H 1 noname 0.0000 @BOND 1 6 1 1 2 1 17 1 3 10 2 1 4 2 46 1 5 3 17 2 6 4 5 1 7 4 7 1 8 4 15 1 9 4 16 1 10 5 6 1 11 5 24 1 12 5 25 1 13 6 8 1 14 6 26 1 15 7 8 1 16 7 27 1 17 7 28 1 18 8 30 1 19 8 31 1 20 9 10 1 21 9 11 1 22 9 12 1 23 9 29 1 24 10 17 1 25 10 18 1 26 11 13 1 27 11 32 1 28 11 33 1 29 12 14 1 30 12 34 1 31 12 35 1 32 13 14 1 33 13 36 1 34 13 37 1 35 14 38 1 36 14 39 1 37 15 41 1 38 15 42 1 39 15 43 1 40 16 40 1 41 16 44 1 42 16 45 1 43 18 19 2 44 18 20 1 45 19 21 1 46 19 47 1 47 20 22 2 48 20 48 1 49 21 23 2 50 21 49 1 51 22 23 1 52 22 50 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1