@MOLECULE 72710683 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 -4.1580 -0.0447 0.5754 O.3 1 noname -0.3889 2 O2 -2.2850 -7.7131 -1.7146 O.3 1 noname -0.2056 3 O3 -1.4305 4.5770 1.5555 O.3 1 noname -0.2063 4 O4 -3.6597 5.3588 2.0513 O.2 1 noname -0.2604 5 O5 -1.2461 -8.9482 -3.2856 O.2 1 noname -0.2551 6 C1 -3.1078 -0.8705 1.0982 C.3 1 noname 0.0739 7 C2 -3.2445 -2.3133 0.4302 C.3 1 noname -0.0085 8 C3 -2.0775 -3.3172 0.8154 C.3 1 noname -0.0301 9 C4 -1.6955 -0.1902 0.9019 C.3 1 noname 0.0033 10 C5 -2.2185 -4.7081 0.0258 C.3 1 noname -0.0263 11 C6 -3.7000 -5.2599 0.2787 C.3 1 noname -0.0332 12 C7 -0.6656 -2.6633 0.6501 C.3 1 noname -0.0489 13 C8 -0.5100 -1.1930 1.1065 C.3 1 noname -0.0442 14 C9 -1.6153 0.9300 2.0571 C.3 1 noname -0.0092 15 C10 -4.6619 -2.9404 0.6440 C.3 1 noname -0.0471 16 C11 -3.3241 -0.8609 2.6306 C.3 1 noname -0.0227 17 C12 -4.8441 -4.2851 -0.0909 C.3 1 noname -0.0494 18 C13 -2.4676 0.2819 3.1884 C.3 1 noname -0.0432 19 C14 -1.1629 -5.7766 0.5119 C.3 1 noname -0.0448 20 C15 -4.0079 -6.6316 -0.3848 C.3 1 noname -0.0227 21 C16 -1.4912 0.3510 -0.5415 C.3 1 noname -0.0563 22 C17 -1.8810 -4.5325 -1.5024 C.3 1 noname -0.0591 23 C18 -1.6387 -7.2604 0.5834 C.3 1 noname -0.0255 24 C19 -2.7986 -7.6103 -0.3923 C.3 1 noname 0.0676 25 C20 -1.9265 2.3718 1.8410 C.2 1 noname 0.0000 26 C21 -1.1225 3.2841 1.0493 C.3 1 noname 0.0786 27 C22 -2.8727 3.1057 2.3942 C.2 1 noname 0.0640 28 C23 -2.7795 4.4723 2.0069 C.2 1 noname 0.0973 29 C24 -1.6975 -8.8578 -2.1234 C.2 1 noname 0.1392 30 C25 -1.5892 -9.9901 -1.2082 C.3 1 noname 0.0220 31 H1 -3.1783 -2.1361 -0.6488 H 1 noname 0.0335 32 H2 -2.1786 -3.5410 1.8890 H 1 noname 0.0312 33 H3 -3.8086 -5.4507 1.3560 H 1 noname 0.0309 34 H4 -0.3401 -2.7586 -0.3858 H 1 noname 0.0270 35 H5 0.0593 -3.2699 1.1930 H 1 noname 0.0270 36 H6 -0.1885 -1.1678 2.1477 H 1 noname 0.0273 37 H7 0.3565 -0.7819 0.5886 H 1 noname 0.0273 38 H8 -0.6014 0.9495 2.4589 H 1 noname 0.0356 39 H9 -5.4246 -2.2372 0.3093 H 1 noname 0.0270 40 H10 -4.7615 -3.1242 1.7137 H 1 noname 0.0270 41 H11 -4.3745 -0.6673 2.8481 H 1 noname 0.0296 42 H12 -2.9582 -1.8025 3.0400 H 1 noname 0.0296 43 H13 -5.8012 -4.7253 0.1890 H 1 noname 0.0270 44 H14 -4.7867 -4.0965 -1.1629 H 1 noname 0.0270 45 H15 -3.1151 1.0374 3.6335 H 1 noname 0.0274 46 H16 -1.8265 -0.1401 3.9623 H 1 noname 0.0274 47 H17 -0.2683 -5.7114 -0.1075 H 1 noname 0.0273 48 H18 -0.8649 -5.5228 1.5292 H 1 noname 0.0273 49 H19 -4.3523 -6.4718 -1.4066 H 1 noname 0.0296 50 H20 -4.8284 -7.0698 0.1834 H 1 noname 0.0296 51 H21 -0.5050 0.8083 -0.6219 H 1 noname 0.0237 52 H22 -1.5693 -0.4716 -1.2524 H 1 noname 0.0237 53 H23 -2.2560 1.0956 -0.7620 H 1 noname 0.0237 54 H24 -1.9855 -5.4914 -2.0101 H 1 noname 0.0236 55 H25 -2.5669 -3.8103 -1.9453 H 1 noname 0.0236 56 H26 -0.8572 -4.1743 -1.6096 H 1 noname 0.0236 57 H27 -1.9387 -7.4969 1.6043 H 1 noname 0.0293 58 H28 -0.7935 -7.9225 0.3957 H 1 noname 0.0293 59 H29 -3.1899 -8.5855 -0.1183 H 1 noname 0.0609 60 H30 -4.0973 0.8501 0.9704 H 1 noname 0.2108 61 H31 -1.4251 3.2216 0.0040 H 1 noname 0.0621 62 H32 -0.0618 3.0333 1.0625 H 1 noname 0.0621 63 H33 -3.5648 2.7488 3.0056 H 1 noname 0.0687 64 H34 -2.1136 -10.8483 -1.6283 H 1 noname 0.0336 65 H35 -2.0347 -9.7259 -0.2491 H 1 noname 0.0336 66 H36 -0.5384 -10.2413 -1.0638 H 1 noname 0.0336 @BOND 1 6 1 1 2 1 60 1 3 24 2 1 4 2 29 1 5 3 26 1 6 3 28 1 7 4 28 2 8 5 29 2 9 6 7 1 10 6 9 1 11 6 16 1 12 7 8 1 13 7 15 1 14 7 31 1 15 8 10 1 16 8 12 1 17 8 32 1 18 9 13 1 19 9 14 1 20 9 21 1 21 10 11 1 22 10 19 1 23 10 22 1 24 11 17 1 25 11 20 1 26 11 33 1 27 12 13 1 28 12 34 1 29 12 35 1 30 13 36 1 31 13 37 1 32 14 18 1 33 14 25 1 34 14 38 1 35 15 17 1 36 15 39 1 37 15 40 1 38 16 18 1 39 16 41 1 40 16 42 1 41 17 43 1 42 17 44 1 43 18 45 1 44 18 46 1 45 19 23 1 46 19 47 1 47 19 48 1 48 20 24 1 49 20 49 1 50 20 50 1 51 21 51 1 52 21 52 1 53 21 53 1 54 22 54 1 55 22 55 1 56 22 56 1 57 23 24 1 58 23 57 1 59 23 58 1 60 24 59 1 61 25 26 1 62 25 27 2 63 26 61 1 64 26 62 1 65 27 28 1 66 27 63 1 67 29 30 1 68 30 64 1 69 30 65 1 70 30 66 1 @SUBSTRUCTURE 1 noname 1