@MOLECULE 67003900 49 49 1 SMALL USER_CHARGES @ATOM 1 O1 0.4045 -0.0307 0.2389 O.3 1 noname -0.3780 2 C1 1.5027 -0.1447 -0.7227 C.3 1 noname 0.0576 3 C2 2.5787 -1.0755 -0.1599 C.3 1 noname -0.0267 4 C3 2.1591 1.1908 -1.1795 C.3 1 noname -0.0266 5 C4 1.9755 -2.4589 0.0919 C.3 1 noname -0.0508 6 C5 1.1012 2.2967 -1.4856 C.3 1 noname -0.0486 7 C6 3.0515 -3.3897 0.6547 C.3 1 noname -0.0532 8 C7 -0.3331 2.1547 -0.8870 C.3 1 noname -0.0295 9 C8 2.4483 -4.7730 0.9065 C.3 1 noname -0.0533 10 C9 -0.3614 1.2122 0.3520 C.3 1 noname 0.0471 11 C10 3.5243 -5.7038 1.4693 C.3 1 noname -0.0533 12 C11 2.9212 -7.0872 1.7210 C.3 1 noname -0.0533 13 C12 3.9972 -8.0180 2.2838 C.3 1 noname -0.0533 14 C13 3.3940 -9.4014 2.5356 C.3 1 noname -0.0533 15 C14 4.4700 -10.3321 3.0984 C.3 1 noname -0.0535 16 C15 3.8668 -11.7155 3.3502 C.3 1 noname -0.0561 17 C16 4.9428 -12.6463 3.9129 C.3 1 noname -0.0654 18 H1 1.0559 -0.5689 -1.6219 H 1 noname 0.0602 19 H2 2.9574 -0.6682 0.7775 H 1 noname 0.0293 20 H3 3.3963 -1.1604 -0.8757 H 1 noname 0.0293 21 H4 2.7656 1.0125 -2.0674 H 1 noname 0.0293 22 H5 2.7571 1.5503 -0.3421 H 1 noname 0.0293 23 H6 1.1579 -2.3740 0.8078 H 1 noname 0.0267 24 H7 1.5968 -2.8662 -0.8455 H 1 noname 0.0267 25 H8 1.0322 2.4452 -2.5632 H 1 noname 0.0268 26 H9 1.5356 3.2094 -1.0775 H 1 noname 0.0268 27 H10 3.4302 -2.9823 1.5921 H 1 noname 0.0266 28 H11 3.8691 -3.4746 -0.0612 H 1 noname 0.0266 29 H12 -1.0092 1.7709 -1.6510 H 1 noname 0.0290 30 H13 -0.7332 3.1345 -0.6264 H 1 noname 0.0290 31 H14 1.6308 -4.6881 1.6223 H 1 noname 0.0266 32 H15 2.0696 -5.1804 -0.0310 H 1 noname 0.0266 33 H16 -1.3951 0.9799 0.6083 H 1 noname 0.0566 34 H17 0.1184 1.7746 1.1530 H 1 noname 0.0566 35 H18 3.9030 -5.2965 2.4067 H 1 noname 0.0266 36 H19 4.3419 -5.7888 0.7534 H 1 noname 0.0266 37 H20 2.1036 -7.0023 2.4369 H 1 noname 0.0266 38 H21 2.5425 -7.4945 0.7836 H 1 noname 0.0266 39 H22 4.3759 -7.6106 3.2212 H 1 noname 0.0266 40 H23 4.8148 -8.1029 1.5680 H 1 noname 0.0266 41 H24 2.5764 -9.3164 3.2514 H 1 noname 0.0266 42 H25 3.0153 -9.8087 1.5982 H 1 noname 0.0266 43 H26 4.8487 -9.9248 4.0358 H 1 noname 0.0266 44 H27 5.2876 -10.4171 2.3825 H 1 noname 0.0266 45 H28 3.0492 -11.6306 4.0660 H 1 noname 0.0264 46 H29 3.4881 -12.1228 2.4127 H 1 noname 0.0264 47 H30 4.5131 -13.6318 4.0923 H 1 noname 0.0230 48 H31 5.3215 -12.2390 4.8504 H 1 noname 0.0230 49 H32 5.7604 -12.7312 3.1971 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 2 4 1 5 2 18 1 6 3 5 1 7 3 19 1 8 3 20 1 9 4 6 1 10 4 21 1 11 4 22 1 12 5 7 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 25 1 17 6 26 1 18 7 9 1 19 7 27 1 20 7 28 1 21 8 10 1 22 8 29 1 23 8 30 1 24 9 11 1 25 9 31 1 26 9 32 1 27 10 33 1 28 10 34 1 29 11 12 1 30 11 35 1 31 11 36 1 32 12 13 1 33 12 37 1 34 12 38 1 35 13 14 1 36 13 39 1 37 13 40 1 38 14 15 1 39 14 41 1 40 14 42 1 41 15 16 1 42 15 43 1 43 15 44 1 44 16 17 1 45 16 45 1 46 16 46 1 47 17 47 1 48 17 48 1 49 17 49 1 @SUBSTRUCTURE 1 noname 1