@MOLECULE 76959488 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 -0.3445 1.9094 -5.3063 S.3 1 noname 0.5646 2 O1 -0.0997 -0.3542 -2.0184 O.3 1 noname -0.2021 3 O2 -0.6629 0.8969 -0.2323 O.2 1 noname -0.2511 4 C1 1.3465 -0.0210 1.5938 C.3 1 noname -0.0251 5 C2 2.5746 -0.5480 2.4499 C.3 1 noname -0.0493 6 C3 -0.0096 -0.1350 2.3843 C.3 1 noname -0.0493 7 C4 1.2558 -0.5863 0.1084 C.3 1 noname 0.0729 8 C5 2.3583 -0.9969 3.9485 C.3 1 noname -0.0530 9 C6 -0.1805 -1.4623 3.1858 C.3 1 noname -0.0530 10 C7 0.9773 -1.6826 4.2143 C.3 1 noname -0.0533 11 C8 2.5868 -0.5391 -0.6220 C.2 1 noname -0.0493 12 C9 0.0895 0.0377 -0.7405 C.2 1 noname 0.1450 13 C10 3.4353 -1.7103 -0.5944 C.2 1 noname -0.0536 14 C11 3.0613 0.6574 -1.2863 C.2 1 noname -0.0536 15 C12 -0.6474 0.5515 -2.9651 C.3 1 noname 0.0852 16 C13 4.7274 -1.6863 -1.2067 C.2 1 noname -0.0596 17 C14 4.3402 0.6968 -1.9175 C.2 1 noname -0.0596 18 C15 5.1499 -0.4817 -1.8549 C.2 1 noname -0.0614 19 C16 0.3498 0.7614 -4.1063 C.3 1 noname -0.0071 20 C17 0.8288 2.1563 -6.6489 C.3 1 noname -0.0421 21 C18 -0.6792 3.4858 -4.5045 C.3 1 noname -0.0421 22 H1 1.5191 1.0490 1.4774 H 1 noname 0.0314 23 H2 3.0851 -1.3408 1.9032 H 1 noname 0.0270 24 H3 3.3245 0.2431 2.4566 H 1 noname 0.0270 25 H4 -0.8441 -0.0180 1.6929 H 1 noname 0.0270 26 H5 0.0063 0.6641 3.1255 H 1 noname 0.0270 27 H6 0.9186 -1.6247 0.1909 H 1 noname 0.0462 28 H7 2.4681 -0.1343 4.6057 H 1 noname 0.0266 29 H8 3.1636 -1.6668 4.2498 H 1 noname 0.0266 30 H9 -1.1355 -1.4491 3.7110 H 1 noname 0.0266 31 H10 -0.1750 -2.2737 2.4580 H 1 noname 0.0266 32 H11 0.6293 -1.4232 5.2142 H 1 noname 0.0266 33 H12 1.1413 -2.7602 4.2160 H 1 noname 0.0266 34 H13 3.1094 -2.5603 -0.1343 H 1 noname 0.0625 35 H14 2.4696 1.4880 -1.3031 H 1 noname 0.0625 36 H15 -1.5756 0.1426 -3.3643 H 1 noname 0.0613 37 H16 -0.8501 1.5061 -2.4795 H 1 noname 0.0613 38 H17 5.3328 -2.5068 -1.1823 H 1 noname 0.0622 39 H18 4.6662 1.5360 -2.3969 H 1 noname 0.0622 40 H19 6.0710 -0.4625 -2.2925 H 1 noname 0.0622 41 H20 0.5525 -0.1932 -4.5918 H 1 noname 0.0692 42 H21 1.2780 1.1703 -3.7071 H 1 noname 0.0692 43 H22 -1.0997 4.1810 -5.2312 H 1 noname 0.0632 44 H23 -1.3897 3.3363 -3.6915 H 1 noname 0.0632 45 H24 0.4083 2.8515 -7.3756 H 1 noname 0.0632 46 H25 1.0315 1.2017 -7.1344 H 1 noname 0.0632 47 H26 1.7569 2.5652 -6.2497 H 1 noname 0.0632 48 H27 0.2490 3.8947 -4.1053 H 1 noname 0.0632 @BOND 1 1 19 1 2 1 20 1 3 1 21 1 4 2 12 1 5 2 15 1 6 3 12 2 7 4 5 1 8 4 6 1 9 4 7 1 10 4 22 1 11 5 8 1 12 5 23 1 13 5 24 1 14 6 9 1 15 6 25 1 16 6 26 1 17 7 11 1 18 7 12 1 19 7 27 1 20 8 10 1 21 8 28 1 22 8 29 1 23 9 10 1 24 9 30 1 25 9 31 1 26 10 32 1 27 10 33 1 28 11 13 2 29 11 14 1 30 13 16 1 31 13 34 1 32 14 17 2 33 14 35 1 34 15 19 1 35 15 36 1 36 15 37 1 37 16 18 2 38 16 38 1 39 17 18 1 40 17 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 20 45 1 45 20 46 1 46 20 47 1 47 21 43 1 48 21 44 1 49 21 48 1 @SUBSTRUCTURE 1 noname 1