@MOLECULE FDBD02001 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C 0.1074 -0.0009 -0.2588 C.3 1 UNK -0.0598 2 C1 0.2849 -1.5159 -0.1397 C.3 1 UNK -0.0144 3 C2 1.2044 -1.8303 1.0420 C.3 1 UNK -0.0277 4 C3 1.5875 -3.3376 1.0568 C.3 1 UNK -0.0464 5 C4 3.0676 -3.4059 1.5151 C.3 1 UNK -0.0193 6 C5 3.4487 -1.9692 1.8434 C.3 1 UNK 0.0933 7 C6 4.8632 -1.5487 1.5734 C.2 1 UNK -0.0310 8 C7 5.7791 -2.4594 1.2633 C.2 1 UNK -0.0167 9 C8 7.1655 -2.0514 1.0094 C.2 1 UNK 0.1598 10 O 7.9313 -2.7527 0.3820 O.2 1 UNK -0.2924 11 C9 7.5922 -0.7109 1.5692 C.3 1 UNK 0.0299 12 C10 7.7107 -0.8133 3.0909 C.3 1 UNK -0.0141 13 C11 8.0981 0.5524 3.6622 C.3 1 UNK 0.0817 14 C12 7.0268 1.5819 3.2973 C.3 1 UNK 0.0816 15 C13 6.9083 1.6792 1.7747 C.3 1 UNK -0.0178 16 C14 6.5295 0.3170 1.1858 C.3 1 UNK -0.0132 17 C15 6.4475 0.4444 -0.3366 C.3 1 UNK -0.0583 18 C16 5.1525 -0.0760 1.6906 C.3 1 UNK -0.0107 19 C17 4.0928 0.7834 1.0030 C.3 1 UNK -0.0453 20 C18 2.6645 0.3161 1.3222 C.3 1 UNK -0.0439 21 C19 2.5574 -1.1374 0.8757 C.3 1 UNK 0.0038 22 C20 3.0417 -1.2779 -0.5688 C.3 1 UNK -0.0564 23 O1 7.3915 2.8573 3.8288 O.3 1 UNK -0.3892 24 O2 9.3542 0.9584 3.1152 O.3 1 UNK -0.3892 25 O3 3.0984 -1.6715 3.1964 O.3 1 UNK -0.3837 26 C21 -1.0783 -2.1729 0.0859 C.3 1 UNK 0.0582 27 C22 -1.9979 -1.8584 -1.0958 C.3 1 UNK -0.0240 28 C23 -3.3972 -2.4090 -0.8137 C.3 1 UNK -0.0222 29 C24 -4.3168 -2.0945 -1.9955 C.3 1 UNK 0.0606 30 C25 -3.7588 -2.7448 -3.2630 C.3 1 UNK -0.0363 31 C26 -5.7161 -2.6450 -1.7134 C.3 1 UNK -0.0363 32 O4 -4.3897 -0.6792 -2.1788 O.3 1 UNK -0.3891 33 O5 -0.9126 -3.5879 0.1971 O.3 1 UNK -0.3915 34 H 1.0608 0.4586 -0.4166 H 1 UNK 0.0233 35 H1 -0.3270 0.3792 0.6421 H 1 UNK 0.0233 36 H2 -0.5357 0.2190 -1.0852 H 1 UNK 0.0233 37 H3 0.7193 -1.8960 -1.0406 H 1 UNK 0.0326 38 H4 0.6725 -1.5187 1.9166 H 1 UNK 0.0310 39 H5 1.4832 -3.7560 0.0776 H 1 UNK 0.0269 40 H6 0.9512 -3.8942 1.7126 H 1 UNK 0.0269 41 H7 3.6864 -3.7886 0.7305 H 1 UNK 0.0296 42 H8 3.1974 -4.0566 2.3546 H 1 UNK 0.0296 43 H9 5.5153 -3.4552 1.2009 H 1 UNK 0.0653 44 H10 8.5421 -0.4161 1.1745 H 1 UNK 0.0387 45 H11 8.4620 -1.5322 3.3431 H 1 UNK 0.0298 46 H12 6.7724 -1.1207 3.5031 H 1 UNK 0.0298 47 H13 8.1777 0.4833 4.7270 H 1 UNK 0.0619 48 H14 6.0868 1.2787 3.7090 H 1 UNK 0.0619 49 H15 7.8465 1.9923 1.3664 H 1 UNK 0.0297 50 H16 6.1474 2.3900 1.5283 H 1 UNK 0.0297 51 H17 7.4059 0.7214 -0.7235 H 1 UNK 0.0235 52 H18 5.7288 1.1943 -0.5936 H 1 UNK 0.0235 53 H19 6.1504 -0.4934 -0.7575 H 1 UNK 0.0235 54 H20 5.1266 0.1160 2.7429 H 1 UNK 0.0352 55 H21 4.2427 0.7329 -0.0552 H 1 UNK 0.0271 56 H22 4.1980 1.7845 1.3658 H 1 UNK 0.0271 57 H23 1.9550 0.9161 0.7917 H 1 UNK 0.0272 58 H24 2.4585 0.4091 2.3680 H 1 UNK 0.0272 59 H25 2.9630 -2.3006 -0.8735 H 1 UNK 0.0236 60 H26 4.0623 -0.9636 -0.6350 H 1 UNK 0.0236 61 H27 2.4385 -0.6678 -1.2082 H 1 UNK 0.0236 62 H28 8.2436 3.1316 3.4553 H 1 UNK 0.2099 63 H29 9.2815 1.0209 2.1499 H 1 UNK 0.2099 64 H30 2.1830 -1.9467 3.3614 H 1 UNK 0.2106 65 H31 -1.5127 -1.7928 0.9869 H 1 UNK 0.0596 66 H32 -1.6077 -2.3132 -1.9823 H 1 UNK 0.0291 67 H33 -2.0526 -0.7986 -1.2330 H 1 UNK 0.0291 68 H34 -3.7874 -1.9542 0.0728 H 1 UNK 0.0293 69 H35 -3.3425 -3.4688 -0.6764 H 1 UNK 0.0293 70 H36 -3.7042 -3.8046 -3.1258 H 1 UNK 0.0257 71 H37 -2.7801 -2.3598 -3.4602 H 1 UNK 0.0257 72 H38 -4.4018 -2.5248 -4.0895 H 1 UNK 0.0257 73 H39 -5.6615 -3.7048 -1.5762 H 1 UNK 0.0257 74 H40 -6.3592 -2.4251 -2.5398 H 1 UNK 0.0257 75 H41 -6.1063 -2.1902 -0.8269 H 1 UNK 0.0257 76 H42 -3.5025 -0.3302 -2.3577 H 1 UNK 0.2101 77 H43 -0.5188 -3.9325 -0.6197 H 1 UNK 0.2098 @BOND 1 1 2 1 2 2 3 1 3 2 26 1 4 3 21 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 21 1 9 6 7 1 10 6 25 1 11 7 18 1 12 7 8 2 13 8 9 1 14 9 10 2 15 9 11 1 16 11 16 1 17 11 12 1 18 12 13 1 19 13 14 1 20 13 24 1 21 14 15 1 22 14 23 1 23 15 16 1 24 16 17 1 25 16 18 1 26 18 19 1 27 19 20 1 28 20 21 1 29 21 22 1 30 26 27 1 31 26 33 1 32 27 28 1 33 28 29 1 34 29 30 1 35 29 31 1 36 29 32 1 37 1 34 1 38 1 35 1 39 1 36 1 40 2 37 1 41 3 38 1 42 4 39 1 43 4 40 1 44 5 41 1 45 5 42 1 46 8 43 1 47 11 44 1 48 12 45 1 49 12 46 1 50 13 47 1 51 14 48 1 52 15 49 1 53 15 50 1 54 17 51 1 55 17 52 1 56 17 53 1 57 18 54 1 58 19 55 1 59 19 56 1 60 20 57 1 61 20 58 1 62 22 59 1 63 22 60 1 64 22 61 1 65 23 62 1 66 24 63 1 67 25 64 1 68 26 65 1 69 27 66 1 70 27 67 1 71 28 68 1 72 28 69 1 73 30 70 1 74 30 71 1 75 30 72 1 76 31 73 1 77 31 74 1 78 31 75 1 79 32 76 1 80 33 77 1