@MOLECULE 101288424 52 57 1 SMALL USER_CHARGES @ATOM 1 S1 -0.4970 -1.3913 1.2042 S.3 1 noname -0.0658 2 S2 -2.4391 -0.6140 0.9737 S.3 1 noname -0.0731 3 O1 0.9338 -2.4919 -1.4127 O.3 1 noname -0.3583 4 O2 -0.3924 0.6673 -1.3522 O.3 1 noname -0.2860 5 O3 1.0494 1.5167 -3.8648 O.3 1 noname -0.3860 6 O4 2.1425 0.6694 2.6039 O.2 1 noname -0.2841 7 O5 -1.2520 3.1559 -0.3009 O.2 1 noname -0.2716 8 O6 -5.0902 -0.0721 2.2181 O.3 1 noname -0.2722 9 O7 -7.3129 1.3424 1.4653 O.3 1 noname -0.2574 10 O8 -7.0420 3.8395 0.3707 O.3 1 noname -0.2656 11 N1 0.0818 1.1044 -0.1506 N.3 1 noname 0.0441 12 N2 -0.1697 1.3804 2.7437 N.3 1 noname -0.0598 13 C1 1.3606 -1.1398 -1.2575 C.3 1 noname 0.1330 14 C2 2.2149 -2.1690 -1.9752 C.3 1 noname 0.1087 15 C3 0.5207 -0.1600 -2.1253 C.3 1 noname 0.1413 16 C4 1.8353 -0.6260 0.1196 C.3 1 noname 0.0221 17 C5 0.6040 0.0251 0.7743 C.3 1 noname 0.1852 18 C6 1.5956 0.4990 -3.0412 C.3 1 noname 0.1035 19 C7 2.4606 -1.7837 -3.3554 C.2 1 noname -0.0544 20 C8 2.1906 -0.5555 -3.8615 C.2 1 noname -0.0546 21 C9 0.9933 0.6970 2.1128 C.2 1 noname 0.0582 22 C10 -1.2610 1.8760 1.8417 C.3 1 noname 0.1070 23 C11 -0.8566 2.1737 0.3634 C.2 1 noname 0.1065 24 C12 -2.5073 0.9539 1.9064 C.3 1 noname 0.0671 25 C13 -3.6917 1.7076 1.5053 C.2 1 noname -0.0238 26 C14 -4.9567 1.1583 1.6787 C.2 1 noname 0.0398 27 C15 -3.5542 2.9744 0.9500 C.2 1 noname -0.0466 28 C16 -6.0843 1.8758 1.2969 C.2 1 noname 0.0492 29 C17 -4.6818 3.6919 0.5681 C.2 1 noname -0.0329 30 C18 -5.9468 3.1427 0.7416 C.2 1 noname 0.0330 31 C19 -7.6755 0.6123 0.3026 C.3 1 noname 0.0425 32 C20 -7.4942 4.6269 1.4625 C.3 1 noname 0.0424 33 H1 3.0280 -2.6457 -1.4386 H 1 noname 0.0680 34 H2 -0.1370 -0.7364 -2.7946 H 1 noname 0.0688 35 H3 2.1670 -1.4682 0.7269 H 1 noname 0.0332 36 H4 2.5986 0.1370 -0.0327 H 1 noname 0.0332 37 H5 2.3713 0.9666 -2.4219 H 1 noname 0.0675 38 H6 2.8496 -2.4608 -3.9639 H 1 noname 0.0601 39 H7 2.4014 -0.3677 -4.8104 H 1 noname 0.0601 40 H8 -1.6392 2.8048 2.2688 H 1 noname 0.0583 41 H9 -0.2198 1.5010 3.7049 H 1 noname 0.1319 42 H10 -2.6278 0.7140 2.9628 H 1 noname 0.0498 43 H11 0.6587 2.2176 -3.3023 H 1 noname 0.2110 44 H12 -2.6259 3.3775 0.8227 H 1 noname 0.0627 45 H13 -4.5809 4.6215 0.1606 H 1 noname 0.0651 46 H14 -6.0408 -0.3052 2.2686 H 1 noname 0.2183 47 H15 -8.6675 0.1816 0.4386 H 1 noname 0.0535 48 H16 -7.6846 1.2810 -0.5581 H 1 noname 0.0535 49 H17 -6.9526 -0.1860 0.1348 H 1 noname 0.0535 50 H18 -8.3784 5.1896 1.1630 H 1 noname 0.0535 51 H19 -7.7441 3.9764 2.3006 H 1 noname 0.0535 52 H20 -6.7072 5.3191 1.7618 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 17 1 3 2 24 1 4 13 3 1 5 3 14 1 6 4 11 1 7 4 15 1 8 18 5 1 9 5 43 1 10 6 21 2 11 7 23 2 12 8 26 1 13 8 46 1 14 9 28 1 15 9 31 1 16 10 30 1 17 10 32 1 18 11 17 1 19 11 23 1 20 12 21 1 21 12 22 1 22 12 41 1 23 13 14 1 24 13 15 1 25 13 16 1 26 14 19 1 27 14 33 1 28 15 18 1 29 15 34 1 30 17 16 1 31 16 35 1 32 16 36 1 33 17 21 1 34 18 20 1 35 18 37 1 36 19 20 2 37 19 38 1 38 20 39 1 39 22 23 1 40 22 24 1 41 22 40 1 42 24 25 1 43 24 42 1 44 25 26 2 45 25 27 1 46 26 28 1 47 27 29 2 48 27 44 1 49 28 30 2 50 29 30 1 51 29 45 1 52 31 47 1 53 31 48 1 54 31 49 1 55 32 50 1 56 32 51 1 57 32 52 1 @SUBSTRUCTURE 1 noname 1