@MOLECULE 76967621 59 60 1 SMALL USER_CHARGES @ATOM 1 S1 -2.7255 -0.6991 -6.4118 S.3 1 noname -0.1502 2 S2 -4.6690 1.3325 -6.2156 S.3 1 noname -0.1502 3 O1 -0.4861 -1.0668 -4.6831 O.2 1 noname -0.2932 4 O2 -6.3578 5.7482 -6.8533 O.2 1 noname -0.2932 5 O3 3.1719 -1.4166 -2.3692 O.3 1 noname -0.2138 6 O4 -10.5683 6.4577 -7.2896 O.3 1 noname -0.2138 7 O5 2.0064 -0.8196 -4.2016 O.2 1 noname -0.2493 8 O6 -10.4434 6.2069 -9.5243 O.2 1 noname -0.2493 9 N1 0.3896 -3.2337 -4.3002 N.3 1 noname -0.0598 10 N2 -8.3395 4.5617 -7.4846 N.3 1 noname -0.0598 11 C1 1.4242 -2.9801 -3.2642 C.3 1 noname 0.1028 12 C2 -8.4711 5.7786 -8.3219 C.3 1 noname 0.1028 13 C3 2.3433 -4.1692 -3.5669 C.3 1 noname -0.0263 14 C4 -7.9119 5.5306 -9.7468 C.3 1 noname -0.0263 15 C5 1.4391 -5.3068 -4.0837 C.3 1 noname -0.0379 16 C6 -8.0744 4.0054 -9.9036 C.3 1 noname -0.0379 17 C7 0.0771 -4.6702 -4.3686 C.3 1 noname 0.0067 18 C8 -8.3762 3.4680 -8.4823 C.3 1 noname 0.0067 19 C9 -0.2665 -2.2133 -5.1301 C.2 1 noname 0.0474 20 C10 -7.0156 4.6866 -6.7996 C.2 1 noname 0.0474 21 C11 -0.6813 -2.5987 -6.5825 C.3 1 noname 0.0392 22 C12 -6.4900 3.4619 -6.0251 C.3 1 noname 0.0392 23 C13 2.2289 -1.6605 -3.3040 C.2 1 noname 0.1441 24 C14 -9.8780 6.1586 -8.4105 C.2 1 noname 0.1441 25 C15 -1.2363 -1.3498 -7.2682 C.3 1 noname 0.0050 26 C16 -5.3085 2.9267 -6.8438 C.3 1 noname 0.0050 27 C17 0.4973 -3.0670 -7.4495 C.3 1 noname -0.0534 28 C18 -6.0482 3.9097 -4.6299 C.3 1 noname -0.0534 29 C19 -3.2314 0.8488 -7.2192 C.3 1 noname 0.0393 30 H1 0.9883 -3.0638 -2.2656 H 1 noname 0.0580 31 H2 -7.9384 6.6161 -7.8713 H 1 noname 0.0580 32 H3 2.8395 -4.4875 -2.6501 H 1 noname 0.0288 33 H4 3.0324 -3.8835 -4.3617 H 1 noname 0.0288 34 H5 -8.5402 6.0400 -10.4775 H 1 noname 0.0288 35 H6 -6.8555 5.7968 -9.7824 H 1 noname 0.0288 36 H7 1.3306 -6.0654 -3.3085 H 1 noname 0.0280 37 H8 1.8933 -5.7338 -4.9778 H 1 noname 0.0280 38 H9 -8.9201 3.7955 -10.5585 H 1 noname 0.0280 39 H10 -7.1533 3.5959 -10.3184 H 1 noname 0.0280 40 H11 -0.6190 -4.9290 -3.5707 H 1 noname 0.0436 41 H12 -0.3936 -4.9703 -5.3048 H 1 noname 0.0436 42 H13 -9.3605 2.9999 -8.4722 H 1 noname 0.0436 43 H14 -7.6493 2.6950 -8.2329 H 1 noname 0.0436 44 H15 -1.4490 -3.3780 -6.5670 H 1 noname 0.0403 45 H16 -7.2622 2.6846 -5.9342 H 1 noname 0.0403 46 H17 -1.4856 -1.5840 -8.3032 H 1 noname 0.0388 47 H18 -0.4801 -0.5652 -7.2936 H 1 noname 0.0388 48 H19 -5.6101 2.8122 -7.8850 H 1 noname 0.0388 49 H20 -4.5076 3.6656 -6.8701 H 1 noname 0.0388 50 H21 0.1371 -3.3191 -8.4469 H 1 noname 0.0238 51 H22 0.9554 -3.9459 -6.9958 H 1 noname 0.0238 52 H23 1.2357 -2.2684 -7.5210 H 1 noname 0.0238 53 H24 -5.6745 3.0499 -4.0738 H 1 noname 0.0238 54 H25 -6.8974 4.3430 -4.1015 H 1 noname 0.0238 55 H26 -5.2580 4.6550 -4.7208 H 1 noname 0.0238 56 H27 -3.5544 0.6382 -8.2387 H 1 noname 0.0495 57 H28 -2.4455 1.6034 -7.2509 H 1 noname 0.0495 58 H29 3.9514 -0.8658 -2.5916 H 1 noname 0.2213 59 H30 -11.5322 6.2858 -7.2472 H 1 noname 0.2213 @BOND 1 1 25 1 2 1 29 1 3 2 26 1 4 2 29 1 5 3 19 2 6 4 20 2 7 5 23 1 8 5 58 1 9 6 24 1 10 6 59 1 11 7 23 2 12 8 24 2 13 9 11 1 14 9 17 1 15 9 19 1 16 10 12 1 17 10 18 1 18 10 20 1 19 11 13 1 20 11 23 1 21 11 30 1 22 12 14 1 23 12 24 1 24 12 31 1 25 13 15 1 26 13 32 1 27 13 33 1 28 14 16 1 29 14 34 1 30 14 35 1 31 15 17 1 32 15 36 1 33 15 37 1 34 16 18 1 35 16 38 1 36 16 39 1 37 17 40 1 38 17 41 1 39 18 42 1 40 18 43 1 41 19 21 1 42 20 22 1 43 21 25 1 44 21 27 1 45 21 44 1 46 22 26 1 47 22 28 1 48 22 45 1 49 25 46 1 50 25 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1