@MOLECULE 76969982 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 -3.5736 8.1869 -4.3048 O.3 1 noname -0.3328 2 O2 -5.8729 8.1962 -4.2931 O.3 1 noname -0.2420 3 O3 -3.3349 7.0237 -0.3036 O.3 1 noname -0.3873 4 O4 -8.5501 6.7705 -0.1512 O.3 1 noname -0.2640 5 O5 -5.0376 9.2302 -1.1633 O.3 1 noname -0.3849 6 O6 -1.2089 6.6198 -2.5228 O.3 1 noname -0.3869 7 O7 -10.8079 8.8773 0.0903 O.3 1 noname -0.3896 8 O8 -4.5177 5.8671 -5.8002 O.3 1 noname -0.2098 9 O9 -4.5802 4.9534 -3.7869 O.2 1 noname -0.2442 10 O10 -6.9200 10.7636 -4.8133 O.3 1 noname -0.2754 11 O11 -12.0733 4.9948 2.6794 O.3 1 noname -0.2824 12 O12 -7.6950 3.1262 2.8817 O.3 1 noname -0.2838 13 C1 -3.2429 7.6373 -1.5976 C.3 1 noname 0.1139 14 C2 -4.6528 8.1358 -2.0147 C.3 1 noname 0.1338 15 C3 -2.6326 6.6239 -2.6049 C.3 1 noname 0.1186 16 C4 -4.7131 8.6054 -3.5140 C.3 1 noname 0.1929 17 C5 -3.0838 6.8340 -4.0914 C.3 1 noname 0.1743 18 C6 -9.4951 7.1186 -1.1952 C.3 1 noname 0.1155 19 C7 -10.8704 7.5881 -0.5614 C.3 1 noname 0.0892 20 C8 -11.3782 6.7295 0.6321 C.3 1 noname 0.0431 21 C9 -8.8629 8.1079 -2.1882 C.2 1 noname -0.0434 22 C10 -10.3558 5.8580 1.2282 C.2 1 noname -0.0107 23 C11 -7.0455 8.5803 -3.7698 C.2 1 noname 0.0293 24 C12 -4.0716 5.8206 -4.5370 C.2 1 noname 0.1515 25 C13 -9.0031 5.8656 0.7947 C.2 1 noname 0.0142 26 C14 -7.7681 7.6587 -2.9667 C.2 1 noname -0.0063 27 C15 -9.2905 9.4469 -2.4153 C.2 1 noname -0.0483 28 C16 -7.5090 9.8984 -3.9673 C.2 1 noname 0.0282 29 C17 -10.7840 4.9796 2.2433 C.2 1 noname 0.0127 30 C18 -8.6241 10.3384 -3.2567 C.2 1 noname -0.0192 31 C19 -8.1018 4.9345 1.3606 C.2 1 noname -0.0160 32 C20 -9.8793 4.0628 2.7942 C.2 1 noname -0.0171 33 C21 -8.5459 4.0317 2.3481 C.2 1 noname 0.0081 34 H1 -2.5750 8.4973 -1.5332 H 1 noname 0.0658 35 H2 -5.3526 7.3101 -1.8656 H 1 noname 0.0682 36 H3 -2.9258 5.6372 -2.2483 H 1 noname 0.0662 37 H4 -4.6663 9.6997 -3.4994 H 1 noname 0.0956 38 H5 -2.2123 6.7191 -4.7501 H 1 noname 0.0743 39 H6 -9.7044 6.2013 -1.7488 H 1 noname 0.0688 40 H7 -11.6330 7.5477 -1.3689 H 1 noname 0.0635 41 H8 -12.2173 6.1348 0.2913 H 1 noname 0.0345 42 H9 -11.7888 7.3526 1.4426 H 1 noname 0.0345 43 H10 -7.4629 6.6868 -2.9342 H 1 noname 0.0655 44 H11 -2.4345 6.6941 -0.0944 H 1 noname 0.2106 45 H12 -5.0183 8.9106 -0.2354 H 1 noname 0.2108 46 H13 -1.0135 6.3480 -1.6013 H 1 noname 0.2107 47 H14 -10.1256 9.8380 -1.9734 H 1 noname 0.0627 48 H15 -8.9910 11.3127 -3.3381 H 1 noname 0.0651 49 H16 -7.1240 4.9040 1.0547 H 1 noname 0.0677 50 H17 -10.9199 9.5780 -0.5576 H 1 noname 0.2105 51 H18 -10.2016 3.4167 3.5164 H 1 noname 0.0677 52 H19 -5.3660 5.4206 -5.9945 H 1 noname 0.2214 53 H20 -6.1525 10.3303 -5.2417 H 1 noname 0.2183 54 H21 -12.1883 4.3218 3.3825 H 1 noname 0.2182 55 H22 -6.8098 3.2300 2.4742 H 1 noname 0.2181 @BOND 1 1 16 1 2 1 17 1 3 16 2 1 4 2 23 1 5 13 3 1 6 3 44 1 7 4 18 1 8 4 25 1 9 14 5 1 10 5 45 1 11 15 6 1 12 6 46 1 13 19 7 1 14 7 50 1 15 8 24 1 16 8 52 1 17 9 24 2 18 10 28 1 19 10 53 1 20 11 29 1 21 11 54 1 22 12 33 1 23 12 55 1 24 13 14 1 25 13 15 1 26 13 34 1 27 14 16 1 28 14 35 1 29 15 17 1 30 15 36 1 31 16 37 1 32 17 24 1 33 17 38 1 34 18 19 1 35 18 21 1 36 18 39 1 37 19 20 1 38 19 40 1 39 20 22 1 40 20 41 1 41 20 42 1 42 21 26 2 43 21 27 1 44 22 25 1 45 22 29 2 46 23 26 1 47 23 28 2 48 25 31 2 49 26 43 1 50 27 30 2 51 27 47 1 52 28 30 1 53 29 32 1 54 30 48 1 55 31 33 1 56 31 49 1 57 32 33 2 58 32 51 1 @SUBSTRUCTURE 1 noname 1