@MOLECULE 99574688 78 81 1 SMALL USER_CHARGES @ATOM 1 O1 0.8521 0.0104 2.1957 O.3 1 noname -0.3769 2 O2 -3.0110 -3.6510 -1.3167 O.3 1 noname -0.3927 3 C1 2.7971 2.3733 -0.9839 C.3 1 noname -0.0262 4 C2 2.1613 1.6591 0.2691 C.3 1 noname -0.0298 5 C3 0.6381 1.3160 0.0938 C.3 1 noname -0.0043 6 C4 0.5784 0.2989 -1.1061 C.3 1 noname -0.0263 7 C5 4.2759 2.5237 -0.4537 C.3 1 noname -0.0331 8 C6 2.6848 1.4399 -2.2243 C.3 1 noname -0.0470 9 C7 -0.8666 -0.3313 -1.3300 C.3 1 noname -0.0081 10 C8 2.7169 2.4552 1.4660 C.3 1 noname -0.0492 11 C9 1.2742 0.8248 -2.4196 C.3 1 noname -0.0487 12 C10 4.1899 2.7072 1.0772 C.3 1 noname -0.0493 13 C11 -0.0492 0.7662 1.3943 C.3 1 noname 0.0790 14 C12 5.2332 3.5984 -1.0051 C.3 1 noname -0.0409 15 C13 2.1407 3.7396 -1.4129 C.3 1 noname -0.0591 16 C14 -1.5149 -0.6608 -0.0245 C.2 1 noname -0.0603 17 C15 -0.6806 -1.6366 -2.2175 C.3 1 noname -0.0414 18 C16 -1.1491 -0.1347 1.1592 C.2 1 noname -0.0582 19 C17 -1.8303 0.6160 -2.1187 C.3 1 noname -0.0556 20 C18 -2.4703 -1.7595 0.1346 C.3 1 noname -0.0051 21 C19 -0.6694 -2.9867 -1.4350 C.3 1 noname -0.0258 22 C20 6.5845 3.4900 -0.2957 C.3 1 noname -0.0504 23 C21 -1.9587 -3.0758 -0.5562 C.3 1 noname 0.0579 24 C22 5.4276 3.3857 -2.5077 C.3 1 noname -0.0622 25 C23 7.5348 4.5568 -0.8430 C.3 1 noname -0.0528 26 C24 0.1767 -0.4589 3.3533 C.3 1 noname 0.0364 27 C25 8.8861 4.4484 -0.1336 C.3 1 noname -0.0509 28 C26 9.8365 5.5152 -0.6809 C.3 1 noname -0.0471 29 C27 11.1877 5.4069 0.0285 C.3 1 noname -0.0628 30 C28 10.0309 5.3026 -2.1835 C.3 1 noname -0.0628 31 H1 2.6415 0.6725 0.4181 H 1 noname 0.0312 32 H2 0.0597 2.2006 -0.1788 H 1 noname 0.0339 33 H3 1.1994 -0.5343 -0.7704 H 1 noname 0.0315 34 H4 4.8183 1.5941 -0.6287 H 1 noname 0.0311 35 H5 2.9680 1.9914 -3.1208 H 1 noname 0.0272 36 H6 3.3593 0.6039 -2.0391 H 1 noname 0.0272 37 H7 2.6785 1.8369 2.3628 H 1 noname 0.0270 38 H8 2.1923 3.4072 1.5468 H 1 noname 0.0270 39 H9 0.6254 1.5515 -2.9084 H 1 noname 0.0270 40 H10 1.3375 0.0095 -3.1403 H 1 noname 0.0270 41 H11 4.8262 1.9706 1.5677 H 1 noname 0.0270 42 H12 4.4627 3.7155 1.3885 H 1 noname 0.0270 43 H13 -0.3976 1.6009 2.0001 H 1 noname 0.0651 44 H14 4.8091 4.5871 -0.8299 H 1 noname 0.0303 45 H15 2.6620 4.1352 -2.2847 H 1 noname 0.0236 46 H16 1.0916 3.5771 -1.6597 H 1 noname 0.0236 47 H17 2.2146 4.4520 -0.5912 H 1 noname 0.0236 48 H18 -1.4543 -1.6677 -2.9846 H 1 noname 0.0276 49 H19 0.2439 -1.5492 -2.7883 H 1 noname 0.0276 50 H20 -1.6898 -0.3925 1.9474 H 1 noname 0.0602 51 H21 -2.7988 0.1305 -2.2392 H 1 noname 0.0239 52 H22 -1.9569 1.5471 -1.5665 H 1 noname 0.0239 53 H23 -1.4066 0.8301 -3.0999 H 1 noname 0.0239 54 H24 -3.4294 -1.4722 -0.2961 H 1 noname 0.0339 55 H25 -2.6821 -1.9322 1.1898 H 1 noname 0.0339 56 H26 -0.6534 -3.8162 -2.1418 H 1 noname 0.0293 57 H27 0.1919 -2.9798 -0.7669 H 1 noname 0.0293 58 H28 7.0085 2.5013 -0.4708 H 1 noname 0.0269 59 H29 6.4460 3.6415 0.7748 H 1 noname 0.0269 60 H30 -1.7129 -3.7909 0.2289 H 1 noname 0.0603 61 H31 6.1047 4.1457 -2.8976 H 1 noname 0.0233 62 H32 4.4649 3.4629 -3.0131 H 1 noname 0.0233 63 H33 5.8517 2.3970 -2.6829 H 1 noname 0.0233 64 H34 7.6733 4.4053 -1.9135 H 1 noname 0.0267 65 H35 7.1108 5.5455 -0.6678 H 1 noname 0.0267 66 H36 0.8669 -1.0378 3.9671 H 1 noname 0.0529 67 H37 -0.6606 -1.0897 3.0548 H 1 noname 0.0529 68 H38 -0.1946 0.3904 3.9267 H 1 noname 0.0529 69 H39 -3.7631 -3.8634 -0.7253 H 1 noname 0.2104 70 H40 8.7476 4.5999 0.9369 H 1 noname 0.0269 71 H41 9.3102 3.4597 -0.3087 H 1 noname 0.0269 72 H42 9.4124 6.5040 -0.5057 H 1 noname 0.0297 73 H43 11.8648 6.1669 -0.3614 H 1 noname 0.0233 74 H44 11.0492 5.5584 1.0990 H 1 noname 0.0233 75 H45 11.6118 4.4181 -0.1466 H 1 noname 0.0233 76 H46 10.7079 6.0626 -2.5735 H 1 noname 0.0233 77 H47 9.0682 5.3798 -2.6889 H 1 noname 0.0233 78 H48 10.4549 4.3138 -2.3587 H 1 noname 0.0233 @BOND 1 13 1 1 2 1 26 1 3 23 2 1 4 2 69 1 5 3 4 1 6 3 7 1 7 3 8 1 8 3 15 1 9 4 5 1 10 4 10 1 11 4 31 1 12 5 6 1 13 5 13 1 14 5 32 1 15 6 9 1 16 6 11 1 17 6 33 1 18 7 12 1 19 7 14 1 20 7 34 1 21 8 11 1 22 8 35 1 23 8 36 1 24 9 16 1 25 9 17 1 26 9 19 1 27 10 12 1 28 10 37 1 29 10 38 1 30 11 39 1 31 11 40 1 32 12 41 1 33 12 42 1 34 13 18 1 35 13 43 1 36 14 22 1 37 14 24 1 38 14 44 1 39 15 45 1 40 15 46 1 41 15 47 1 42 16 18 2 43 16 20 1 44 17 21 1 45 17 48 1 46 17 49 1 47 18 50 1 48 19 51 1 49 19 52 1 50 19 53 1 51 20 23 1 52 20 54 1 53 20 55 1 54 21 23 1 55 21 56 1 56 21 57 1 57 22 25 1 58 22 58 1 59 22 59 1 60 23 60 1 61 24 61 1 62 24 62 1 63 24 63 1 64 25 27 1 65 25 64 1 66 25 65 1 67 26 66 1 68 26 67 1 69 26 68 1 70 27 28 1 71 27 70 1 72 27 71 1 73 28 29 1 74 28 30 1 75 28 72 1 76 29 73 1 77 29 74 1 78 29 75 1 79 30 76 1 80 30 77 1 81 30 78 1 @SUBSTRUCTURE 1 noname 1