@MOLECULE FDBD02002 78 81 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.1875 3.1798 1.0114 C.3 1 UNK -0.0363 2 C1 -1.0976 1.6714 1.2513 C.3 1 UNK 0.0606 3 C2 -0.5282 1.4100 2.6471 C.3 1 UNK -0.0363 4 C3 -2.4936 1.0542 1.1461 C.3 1 UNK -0.0221 5 C4 -3.0629 1.3156 -0.2497 C.3 1 UNK -0.0216 6 C5 -4.4589 0.6983 -0.3549 C.3 1 UNK 0.0840 7 C6 -4.9773 0.8504 -1.7864 C.3 1 UNK 0.0924 8 C7 -4.0292 0.1347 -2.7508 C.3 1 UNK -0.0334 9 C8 -6.3733 0.2331 -1.8916 C.3 1 UNK -0.0015 10 C9 -7.3680 0.9909 -0.9739 C.3 1 UNK -0.0440 11 C10 -8.5191 1.4877 -1.8938 C.3 1 UNK -0.0192 12 C11 -8.4576 0.5094 -3.0693 C.3 1 UNK 0.0934 13 C12 -9.0353 0.9866 -4.3711 C.2 1 UNK -0.0310 14 C13 -9.7925 2.0774 -4.3976 C.2 1 UNK -0.0167 15 C14 -10.3700 2.5399 -5.6648 C.2 1 UNK 0.1598 16 O -10.7397 3.6856 -5.8161 O.2 1 UNK -0.2924 17 C15 -10.4808 1.5152 -6.7742 C.3 1 UNK 0.0299 18 C16 -11.5822 0.5117 -6.4283 C.3 1 UNK -0.0141 19 C17 -11.6643 -0.5500 -7.5275 C.3 1 UNK 0.0817 20 C18 -10.3223 -1.2762 -7.6378 C.3 1 UNK 0.0816 21 C19 -9.2218 -0.2699 -7.9804 C.3 1 UNK -0.0178 22 C20 -9.1335 0.8061 -6.8938 C.3 1 UNK -0.0132 23 C21 -8.0465 1.8099 -7.2833 C.3 1 UNK -0.0583 24 C22 -8.7146 0.1580 -5.5859 C.3 1 UNK -0.0107 25 C23 -7.2370 -0.2247 -5.6584 C.3 1 UNK -0.0453 26 C24 -6.6968 -0.7161 -4.3062 C.3 1 UNK -0.0438 27 C25 -6.9224 0.4052 -3.2996 C.3 1 UNK 0.0061 28 C26 -6.4231 1.7272 -3.8860 C.3 1 UNK -0.0563 29 O1 -10.3995 -2.2652 -8.6664 O.3 1 UNK -0.3892 30 O2 -11.9695 0.0780 -8.7743 O.3 1 UNK -0.3892 31 O3 -8.9980 -0.7595 -2.6953 O.3 1 UNK -0.3837 32 O4 -5.0429 2.2373 -2.1244 O.3 1 UNK -0.3860 33 O5 -5.3444 1.3667 0.5458 O.3 1 UNK -0.3890 34 O6 -0.2415 1.0832 0.2698 O.3 1 UNK -0.3891 35 H -1.8285 3.6202 1.7463 H 1 UNK 0.0257 36 H1 -1.5857 3.3626 0.0352 H 1 UNK 0.0257 37 H2 -0.2112 3.6115 1.0849 H 1 UNK 0.0257 38 H3 -1.1692 1.8504 3.3820 H 1 UNK 0.0257 39 H4 0.4481 1.8417 2.7206 H 1 UNK 0.0257 40 H5 -0.4653 0.3551 2.8148 H 1 UNK 0.0257 41 H6 -3.1346 1.4946 1.8810 H 1 UNK 0.0293 42 H7 -2.4307 -0.0007 1.3139 H 1 UNK 0.0293 43 H8 -2.4219 0.8752 -0.9846 H 1 UNK 0.0292 44 H9 -3.1258 2.3705 -0.4174 H 1 UNK 0.0292 45 H10 -4.4096 -0.3402 -0.1018 H 1 UNK 0.0622 46 H11 -3.9801 -0.9038 -2.4977 H 1 UNK 0.0258 47 H12 -3.0529 0.5663 -2.6772 H 1 UNK 0.0258 48 H13 -4.3916 0.2411 -3.7519 H 1 UNK 0.0258 49 H14 -6.2811 -0.7976 -1.6196 H 1 UNK 0.0336 50 H15 -6.8819 1.8220 -0.5071 H 1 UNK 0.0270 51 H16 -7.7385 0.3574 -0.1952 H 1 UNK 0.0270 52 H17 -8.3468 2.4925 -2.2188 H 1 UNK 0.0296 53 H18 -9.4721 1.5076 -1.4077 H 1 UNK 0.0296 54 H19 -9.9748 2.6000 -3.5266 H 1 UNK 0.0653 55 H20 -10.7292 1.9836 -7.7036 H 1 UNK 0.0387 56 H21 -12.5198 1.0219 -6.3538 H 1 UNK 0.0298 57 H22 -11.3579 0.0423 -5.4933 H 1 UNK 0.0298 58 H23 -12.4320 -1.2548 -7.2852 H 1 UNK 0.0619 59 H24 -10.0953 -1.7477 -6.7045 H 1 UNK 0.0619 60 H25 -9.4454 0.1928 -8.9189 H 1 UNK 0.0297 61 H26 -8.2850 -0.7834 -8.0408 H 1 UNK 0.0297 62 H27 -8.3132 2.2851 -8.2041 H 1 UNK 0.0235 63 H28 -7.1146 1.2979 -7.4030 H 1 UNK 0.0235 64 H29 -7.9515 2.5487 -6.5152 H 1 UNK 0.0235 65 H30 -9.2986 -0.7300 -5.4618 H 1 UNK 0.0352 66 H31 -6.6738 0.6324 -5.9634 H 1 UNK 0.0271 67 H32 -7.1395 -1.0255 -6.3613 H 1 UNK 0.0271 68 H33 -5.6521 -0.9336 -4.3854 H 1 UNK 0.0272 69 H34 -7.1970 -1.6105 -3.9985 H 1 UNK 0.0272 70 H35 -6.5820 2.5139 -3.1783 H 1 UNK 0.0236 71 H36 -6.9597 1.9434 -4.7861 H 1 UNK 0.0236 72 H37 -5.3784 1.6489 -4.1036 H 1 UNK 0.0236 73 H38 -10.6053 -1.8368 -9.5120 H 1 UNK 0.2099 74 H39 -11.2733 0.7169 -8.9935 H 1 UNK 0.2099 75 H40 -8.6078 -1.0416 -1.8533 H 1 UNK 0.2106 76 H41 -4.1578 2.6286 -2.0577 H 1 UNK 0.2103 77 H42 -5.3890 2.3081 0.3163 H 1 UNK 0.2099 78 H43 0.6436 1.4745 0.3365 H 1 UNK 0.2101 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 34 1 5 4 5 1 6 5 6 1 7 6 7 1 8 6 33 1 9 7 8 1 10 7 9 1 11 7 32 1 12 9 27 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 27 1 17 12 13 1 18 12 31 1 19 13 24 1 20 13 14 2 21 14 15 1 22 15 16 2 23 15 17 1 24 17 22 1 25 17 18 1 26 18 19 1 27 19 20 1 28 19 30 1 29 20 21 1 30 20 29 1 31 21 22 1 32 22 23 1 33 22 24 1 34 24 25 1 35 25 26 1 36 26 27 1 37 27 28 1 38 1 35 1 39 1 36 1 40 1 37 1 41 3 38 1 42 3 39 1 43 3 40 1 44 4 41 1 45 4 42 1 46 5 43 1 47 5 44 1 48 6 45 1 49 8 46 1 50 8 47 1 51 8 48 1 52 9 49 1 53 10 50 1 54 10 51 1 55 11 52 1 56 11 53 1 57 14 54 1 58 17 55 1 59 18 56 1 60 18 57 1 61 19 58 1 62 20 59 1 63 21 60 1 64 21 61 1 65 23 62 1 66 23 63 1 67 23 64 1 68 24 65 1 69 25 66 1 70 25 67 1 71 26 68 1 72 26 69 1 73 28 70 1 74 28 71 1 75 28 72 1 76 29 73 1 77 30 74 1 78 31 75 1 79 32 76 1 80 33 77 1 81 34 78 1