@MOLECULE 76970798 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7643 -1.0970 1.5972 O.2 1 noname -0.2967 2 O2 -0.8672 -5.9082 -5.4422 O.3 1 noname -0.2855 3 C1 -0.5253 0.8402 -1.2581 C.3 1 noname -0.0157 4 C2 -0.1951 0.4864 0.2806 C.3 1 noname 0.0362 5 C3 -0.0926 -0.6371 -1.5116 C.3 1 noname -0.0065 6 C4 1.3819 0.1552 0.2091 C.3 1 noname -0.0394 7 C5 1.4102 -0.7228 -1.0880 C.3 1 noname -0.0447 8 C6 -0.8736 -1.5446 -0.5750 C.2 1 noname 0.0373 9 C7 -1.0378 -0.8255 0.6181 C.2 1 noname 0.1032 10 C8 -2.0718 1.0619 -1.5239 C.3 1 noname -0.0584 11 C9 0.3029 1.9768 -1.9894 C.3 1 noname -0.0584 12 C10 -0.4847 1.7566 1.1491 C.3 1 noname -0.0518 13 C11 -1.3555 -2.8019 -0.8188 C.2 1 noname -0.0213 14 C12 -1.1661 -3.6599 -1.9458 C.2 1 noname -0.0582 15 C13 -1.8817 -4.8754 -2.0925 C.2 1 noname -0.0496 16 C14 -0.1969 -3.4178 -2.9445 C.2 1 noname -0.0496 17 C15 -1.6941 -5.7693 -3.1903 C.2 1 noname -0.0248 18 C16 -0.1193 -4.0742 -4.1798 C.2 1 noname -0.0248 19 C17 -2.3060 -7.1670 -3.2763 C.3 1 noname 0.0269 20 C18 0.7024 -3.5199 -5.3552 C.3 1 noname 0.0269 21 C19 -0.9034 -5.2585 -4.2727 C.2 1 noname -0.0074 22 C20 -3.7075 -7.0218 -3.9342 C.3 1 noname -0.0560 23 C21 -2.4266 -7.7858 -1.8468 C.3 1 noname -0.0560 24 C22 -1.4835 -8.2629 -4.0918 C.3 1 noname -0.0560 25 C23 -0.2652 -2.6100 -6.1803 C.3 1 noname -0.0560 26 C24 1.9173 -2.6746 -4.8305 C.3 1 noname -0.0560 27 C25 1.3421 -4.5605 -6.3540 C.3 1 noname -0.0560 28 H1 -0.2658 -0.8153 -2.5704 H 1 noname 0.0359 29 H2 1.7077 -0.4321 1.0734 H 1 noname 0.0277 30 H3 2.0233 1.0330 0.1437 H 1 noname 0.0277 31 H4 1.7489 -1.7483 -0.8935 H 1 noname 0.0273 32 H5 2.0774 -0.3258 -1.8652 H 1 noname 0.0273 33 H6 0.0496 2.0204 -3.0539 H 1 noname 0.0236 34 H7 0.0878 2.9524 -1.5582 H 1 noname 0.0236 35 H8 1.3923 1.8705 -1.9546 H 1 noname 0.0236 36 H9 -2.2867 1.1399 -2.5899 H 1 noname 0.0236 37 H10 -2.7074 0.2463 -1.1530 H 1 noname 0.0236 38 H11 -2.4299 1.9585 -1.0317 H 1 noname 0.0236 39 H12 -0.2300 1.6324 2.2046 H 1 noname 0.0241 40 H13 -1.5334 2.0732 1.0819 H 1 noname 0.0241 41 H14 0.1073 2.6068 0.7828 H 1 noname 0.0241 42 H15 -1.9351 -3.1901 -0.0917 H 1 noname 0.0633 43 H16 -2.5253 -5.1048 -1.3409 H 1 noname 0.0632 44 H17 0.5043 -2.7637 -2.7250 H 1 noname 0.0632 45 H18 -1.8593 -9.2752 -3.9321 H 1 noname 0.0239 46 H19 -1.4954 -8.1290 -5.1779 H 1 noname 0.0239 47 H20 -0.4313 -8.2505 -3.7973 H 1 noname 0.0239 48 H21 -2.8224 -8.8028 -1.8814 H 1 noname 0.0239 49 H22 -3.1014 -7.2256 -1.2003 H 1 noname 0.0239 50 H23 -1.4402 -7.8175 -1.3669 H 1 noname 0.0239 51 H24 -4.2008 -7.9902 -3.9904 H 1 noname 0.0239 52 H25 -4.3447 -6.3515 -3.3560 H 1 noname 0.0239 53 H26 -3.6381 -6.6238 -4.9488 H 1 noname 0.0239 54 H27 0.2602 -2.1612 -7.0242 H 1 noname 0.0239 55 H28 -1.1054 -3.1853 -6.5806 H 1 noname 0.0239 56 H29 -0.6814 -1.7983 -5.5743 H 1 noname 0.0239 57 H30 2.1085 -4.1028 -7.0007 H 1 noname 0.0239 58 H31 0.6032 -5.0463 -6.9927 H 1 noname 0.0239 59 H32 1.8257 -5.3696 -5.8084 H 1 noname 0.0239 60 H33 2.5539 -2.3168 -5.6346 H 1 noname 0.0239 61 H34 1.6020 -1.7800 -4.2879 H 1 noname 0.0239 62 H35 2.5188 -3.2907 -4.1559 H 1 noname 0.0239 63 H36 0.0396 -6.3311 -5.4208 H 1 noname 0.2182 @BOND 1 1 9 2 2 2 21 1 3 2 63 1 4 3 4 1 5 3 5 1 6 3 10 1 7 3 11 1 8 4 6 1 9 4 9 1 10 4 12 1 11 5 7 1 12 5 8 1 13 5 28 1 14 6 7 1 15 6 29 1 16 6 30 1 17 7 31 1 18 7 32 1 19 8 9 1 20 8 13 2 21 10 36 1 22 10 37 1 23 10 38 1 24 11 33 1 25 11 34 1 26 11 35 1 27 12 39 1 28 12 40 1 29 12 41 1 30 13 14 1 31 13 42 1 32 14 15 2 33 14 16 1 34 15 17 1 35 15 43 1 36 16 18 2 37 16 44 1 38 17 19 1 39 17 21 2 40 18 20 1 41 18 21 1 42 19 22 1 43 19 23 1 44 19 24 1 45 20 25 1 46 20 26 1 47 20 27 1 48 22 51 1 49 22 52 1 50 22 53 1 51 23 48 1 52 23 49 1 53 23 50 1 54 24 45 1 55 24 46 1 56 24 47 1 57 25 54 1 58 25 55 1 59 25 56 1 60 26 60 1 61 26 61 1 62 26 62 1 63 27 57 1 64 27 58 1 65 27 59 1 @SUBSTRUCTURE 1 noname 1