@MOLECULE 119025776 70 69 1 SMALL USER_CHARGES @ATOM 1 O1 4.0421 -4.1856 -2.6620 O.3 1 noname -0.2051 2 O2 4.6683 -2.0249 -2.5542 O.2 1 noname -0.2540 3 O3 6.4040 -6.6603 -1.3971 O.3 1 noname -0.3881 4 O4 4.1020 -8.2494 -1.7159 O.3 1 noname -0.2060 5 O5 3.1760 -10.2830 -1.4338 O.2 1 noname -0.2552 6 C1 0.8068 1.0948 -2.8524 C.3 1 noname -0.0533 7 C2 -7.7272 4.6745 -1.0748 C.3 1 noname -0.0533 8 C3 -0.6459 1.5576 -2.9804 C.3 1 noname -0.0530 9 C4 -6.7979 4.3589 -2.2485 C.3 1 noname -0.0530 10 C5 -9.0192 3.8672 -1.2158 C.3 1 noname -0.0533 11 C6 0.8595 -0.4340 -2.8815 C.3 1 noname -0.0528 12 C7 -0.6985 3.0864 -2.9513 C.3 1 noname -0.0498 13 C8 -5.5060 5.1663 -2.1075 C.3 1 noname -0.0498 14 C9 -9.9485 4.1828 -0.0421 C.3 1 noname -0.0535 15 C10 2.3121 -0.8969 -2.7534 C.3 1 noname -0.0439 16 C11 -2.1512 3.5493 -3.0793 C.3 1 noname -0.0350 17 C12 -4.5767 4.8507 -3.2813 C.3 1 noname -0.0350 18 C13 -11.2405 3.3754 -0.1831 C.3 1 noname -0.0561 19 C14 -2.2003 4.9782 -3.0522 C.2 1 noname -0.0885 20 C15 2.3648 -2.4257 -2.7825 C.3 1 noname 0.0337 21 C16 -3.3692 5.6053 -3.1495 C.2 1 noname -0.0885 22 C17 -12.1698 3.6910 0.9907 C.3 1 noname -0.0654 23 C18 3.7510 -2.8673 -2.6604 C.2 1 noname 0.1406 24 C19 5.1719 -4.6641 -1.9473 C.3 1 noname 0.0847 25 C20 5.2742 -6.1818 -2.1118 C.3 1 noname 0.1020 26 C21 4.0071 -6.8408 -1.5632 C.3 1 noname 0.0846 27 C22 3.0925 -9.0430 -1.2994 C.2 1 noname 0.1390 28 C23 1.9031 -8.4531 -0.6919 C.3 1 noname 0.0220 29 H1 1.2212 1.4548 -1.9107 H 1 noname 0.0266 30 H2 1.3899 1.4942 -3.6822 H 1 noname 0.0266 31 H3 -7.9623 5.7389 -1.0735 H 1 noname 0.0266 32 H4 -7.2339 4.4102 -0.1395 H 1 noname 0.0266 33 H5 -1.2289 1.1582 -2.1506 H 1 noname 0.0267 34 H6 -1.0602 1.1976 -3.9221 H 1 noname 0.0267 35 H7 -7.2913 4.6233 -3.1839 H 1 noname 0.0267 36 H8 -6.5629 3.2946 -2.2499 H 1 noname 0.0267 37 H9 -9.5126 4.1315 -2.1511 H 1 noname 0.0266 38 H10 -8.7842 2.8028 -1.2172 H 1 noname 0.0266 39 H11 0.2764 -0.8335 -2.0516 H 1 noname 0.0267 40 H12 0.4451 -0.7940 -3.8232 H 1 noname 0.0267 41 H13 -0.2841 3.4464 -2.0096 H 1 noname 0.0270 42 H14 -0.1154 3.4859 -3.7811 H 1 noname 0.0270 43 H15 -5.7410 6.2307 -2.1062 H 1 noname 0.0270 44 H16 -5.0126 4.9020 -1.1722 H 1 noname 0.0270 45 H17 -10.1835 5.2471 -0.0407 H 1 noname 0.0266 46 H18 -9.4551 3.9184 0.8932 H 1 noname 0.0266 47 H19 2.7265 -0.5369 -1.8117 H 1 noname 0.0272 48 H20 2.8952 -0.4974 -3.5833 H 1 noname 0.0272 49 H21 -2.7342 3.1498 -2.2495 H 1 noname 0.0309 50 H22 -2.5655 3.1893 -4.0210 H 1 noname 0.0309 51 H23 -5.0700 5.1150 -4.2166 H 1 noname 0.0309 52 H24 -4.3417 3.7863 -3.2826 H 1 noname 0.0309 53 H25 -11.7338 3.6397 -1.1184 H 1 noname 0.0264 54 H26 -11.0055 2.3110 -0.1844 H 1 noname 0.0264 55 H27 1.7817 -2.8251 -1.9527 H 1 noname 0.0372 56 H28 1.9504 -2.7856 -3.7242 H 1 noname 0.0372 57 H29 -1.3644 5.5006 -2.9609 H 1 noname 0.0572 58 H30 -3.4032 6.5945 -3.1307 H 1 noname 0.0572 59 H31 -13.0902 3.1158 0.8902 H 1 noname 0.0230 60 H32 -12.4048 4.7554 0.9920 H 1 noname 0.0230 61 H33 -11.6764 3.4267 1.9260 H 1 noname 0.0230 62 H34 5.0636 -4.4197 -0.8906 H 1 noname 0.0601 63 H35 6.0746 -4.1946 -2.3382 H 1 noname 0.0601 64 H36 5.3825 -6.4262 -3.1685 H 1 noname 0.0649 65 H37 3.1398 -6.4735 -2.1118 H 1 noname 0.0601 66 H38 3.8988 -6.5964 -0.5065 H 1 noname 0.0601 67 H39 7.2157 -6.2382 -1.7485 H 1 noname 0.2106 68 H40 1.0256 -8.7135 -1.2838 H 1 noname 0.0336 69 H41 1.7846 -8.8364 0.3215 H 1 noname 0.0336 70 H42 2.0111 -7.3689 -0.6600 H 1 noname 0.0336 @BOND 1 1 23 1 2 1 24 1 3 2 23 2 4 25 3 1 5 3 67 1 6 4 26 1 7 4 27 1 8 5 27 2 9 6 8 1 10 6 11 1 11 6 29 1 12 6 30 1 13 7 9 1 14 7 10 1 15 7 31 1 16 7 32 1 17 8 12 1 18 8 33 1 19 8 34 1 20 9 13 1 21 9 35 1 22 9 36 1 23 10 14 1 24 10 37 1 25 10 38 1 26 11 15 1 27 11 39 1 28 11 40 1 29 12 16 1 30 12 41 1 31 12 42 1 32 13 17 1 33 13 43 1 34 13 44 1 35 14 18 1 36 14 45 1 37 14 46 1 38 15 20 1 39 15 47 1 40 15 48 1 41 16 19 1 42 16 49 1 43 16 50 1 44 17 21 1 45 17 51 1 46 17 52 1 47 18 22 1 48 18 53 1 49 18 54 1 50 19 21 2 51 19 57 1 52 20 23 1 53 20 55 1 54 20 56 1 55 21 58 1 56 22 59 1 57 22 60 1 58 22 61 1 59 24 25 1 60 24 62 1 61 24 63 1 62 25 26 1 63 25 64 1 64 26 65 1 65 26 66 1 66 27 28 1 67 28 68 1 68 28 69 1 69 28 70 1 @SUBSTRUCTURE 1 noname 1