@MOLECULE 76958970 67 69 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9261 2.9438 -2.6016 O.3 1 noname -0.3654 2 O2 -3.1512 5.2431 -2.1719 O.3 1 noname -0.3689 3 O3 -3.9079 3.2343 -6.1126 O.3 1 noname -0.3780 4 O4 -4.2503 0.7701 -5.0960 O.3 1 noname -0.2053 5 O5 -4.8298 -0.7660 -6.5603 O.2 1 noname -0.2606 6 O6 5.1704 1.6596 -12.8898 O.3 1 noname -0.2212 7 O7 5.0820 -0.2509 -11.7006 O.2 1 noname -0.2624 8 C1 -2.4329 4.0764 -4.3282 C.3 1 noname 0.0504 9 C2 -3.5699 4.4820 -3.3084 C.3 1 noname 0.1000 10 C3 -0.9901 3.8888 -3.6854 C.3 1 noname 0.1006 11 C4 -0.2162 2.5542 -3.7816 C.3 1 noname 0.0911 12 C5 -2.9156 2.8398 -5.1578 C.3 1 noname 0.0925 13 C6 -3.8794 5.9611 -3.1721 C.3 1 noname 0.0771 14 C7 -4.7627 3.5469 -2.9696 C.3 1 noname -0.0185 15 C8 -3.4881 1.6622 -4.2842 C.3 1 noname 0.0943 16 C9 -4.2909 2.0742 -3.0116 C.3 1 noname -0.0207 17 C10 -0.1786 5.1646 -3.3432 C.3 1 noname -0.0327 18 C11 1.2967 2.3516 -3.5235 C.3 1 noname -0.0054 19 C12 1.9789 2.0408 -4.7700 C.2 1 noname -0.0821 20 C13 -3.3562 4.1976 -6.9980 C.3 1 noname 0.0361 21 C14 -3.8881 -0.0822 -6.1066 C.2 1 noname 0.0960 22 C15 2.8893 2.8103 -5.4287 C.2 1 noname -0.0813 23 C16 3.4724 2.3960 -6.6760 C.3 1 noname -0.0442 24 C17 3.3905 4.1026 -5.0400 C.3 1 noname -0.0442 25 C18 -2.6715 -0.3165 -6.7301 C.2 1 noname 0.0563 26 C19 -1.5155 0.3375 -6.7103 C.2 1 noname -0.0216 27 C20 -0.4833 -0.1150 -7.4165 C.2 1 noname -0.0551 28 C21 0.4178 0.7367 -7.8977 C.2 1 noname -0.0614 29 C22 1.4500 0.2842 -8.6038 C.2 1 noname -0.0614 30 C23 1.9915 1.0439 -9.5517 C.2 1 noname -0.0551 31 C24 3.0238 0.5914 -10.2578 C.2 1 noname -0.0219 32 C25 3.5653 1.3512 -11.2056 C.2 1 noname 0.0545 33 C26 4.6208 0.8884 -11.9277 C.2 1 noname 0.0906 34 H1 -2.3356 4.8846 -5.0668 H 1 noname 0.0391 35 H2 -0.6959 1.6785 -4.1913 H 1 noname 0.0637 36 H3 -2.0822 2.5194 -5.7877 H 1 noname 0.0635 37 H4 -4.9126 6.0877 -2.8486 H 1 noname 0.0597 38 H5 -3.3108 6.6561 -3.7899 H 1 noname 0.0597 39 H6 -5.5587 3.6944 -3.6994 H 1 noname 0.0298 40 H7 -5.1973 3.7954 -2.0014 H 1 noname 0.0298 41 H8 -2.7005 1.0497 -3.8768 H 1 noname 0.0637 42 H9 -5.1503 1.4140 -2.8945 H 1 noname 0.0295 43 H10 -3.5974 1.9639 -2.1780 H 1 noname 0.0295 44 H11 -0.2387 5.8672 -4.1743 H 1 noname 0.0261 45 H12 -0.5899 5.6270 -2.4459 H 1 noname 0.0261 46 H13 0.8634 4.8965 -3.1687 H 1 noname 0.0261 47 H14 1.4385 1.5330 -2.8178 H 1 noname 0.0337 48 H15 1.6626 3.2993 -3.1285 H 1 noname 0.0337 49 H16 1.7160 1.1637 -5.1652 H 1 noname 0.0576 50 H17 -4.1113 4.4978 -7.7246 H 1 noname 0.0529 51 H18 -2.5022 3.7651 -7.5193 H 1 noname 0.0529 52 H19 -3.0317 5.0695 -6.4300 H 1 noname 0.0529 53 H20 2.8581 2.7556 -7.5015 H 1 noname 0.0276 54 H21 3.5244 1.3077 -6.7091 H 1 noname 0.0276 55 H22 4.4767 2.8105 -6.7631 H 1 noname 0.0276 56 H23 2.7566 4.8809 -5.4646 H 1 noname 0.0276 57 H24 3.3851 4.1824 -3.9529 H 1 noname 0.0276 58 H25 4.4094 4.2228 -5.4081 H 1 noname 0.0276 59 H26 -2.6630 -1.1267 -7.2990 H 1 noname 0.0686 60 H27 -1.4222 1.1618 -6.1700 H 1 noname 0.0624 61 H28 -0.3856 -1.0859 -7.5839 H 1 noname 0.0622 62 H29 0.3202 1.7075 -7.7302 H 1 noname 0.0622 63 H30 1.8153 -0.6182 -8.4239 H 1 noname 0.0622 64 H31 1.6263 1.9463 -9.7316 H 1 noname 0.0622 65 H32 3.3890 -0.3110 -10.0779 H 1 noname 0.0624 66 H33 3.2000 2.2536 -11.3855 H 1 noname 0.0686 67 H34 6.1233 1.5735 -13.1021 H 1 noname 0.2216 @BOND 1 1 10 1 2 1 11 1 3 9 2 1 4 2 13 1 5 12 3 1 6 3 20 1 7 15 4 1 8 4 21 1 9 5 21 2 10 6 33 1 11 6 67 1 12 7 33 2 13 8 9 1 14 8 10 1 15 8 12 1 16 8 34 1 17 9 13 1 18 9 14 1 19 10 11 1 20 10 17 1 21 11 18 1 22 11 35 1 23 12 15 1 24 12 36 1 25 13 37 1 26 13 38 1 27 14 16 1 28 14 39 1 29 14 40 1 30 15 16 1 31 15 41 1 32 16 42 1 33 16 43 1 34 17 44 1 35 17 45 1 36 17 46 1 37 18 19 1 38 18 47 1 39 18 48 1 40 19 22 2 41 19 49 1 42 20 50 1 43 20 51 1 44 20 52 1 45 21 25 1 46 22 23 1 47 22 24 1 48 23 53 1 49 23 54 1 50 23 55 1 51 24 56 1 52 24 57 1 53 24 58 1 54 25 26 2 55 25 59 1 56 26 27 1 57 26 60 1 58 27 28 2 59 27 61 1 60 28 29 1 61 28 62 1 62 29 30 2 63 29 63 1 64 30 31 1 65 30 64 1 66 31 32 2 67 31 65 1 68 32 33 1 69 32 66 1 @SUBSTRUCTURE 1 noname 1