@MOLECULE 100609 63 67 1 SMALL USER_CHARGES @ATOM 1 F1 -18.1082 -0.3646 2.5981 F 1 noname -0.1631 2 C1 -17.4302 0.7331 2.6462 C.2 1 noname 0.0418 3 C2 -16.9763 1.1774 3.9097 C.2 1 noname 0.0139 4 C3 -17.1722 1.4353 1.4464 C.2 1 noname 0.0011 5 C4 -16.2343 2.4033 4.0216 C.2 1 noname 0.0163 6 C5 -16.4501 2.6332 1.4890 C.2 1 noname 0.0004 7 N1 -15.7768 2.9062 5.2557 N.3 1 noname 0.0891 8 C6 -15.9927 3.0909 2.7713 C.2 1 noname -0.0111 9 C7 -15.0896 4.1504 5.2590 C.2 1 noname 0.0788 10 C8 -16.1054 2.2026 6.4755 C.2 1 noname -0.0422 11 C9 -15.2520 4.2921 2.7581 C.2 1 noname 0.0809 12 C10 -14.7949 4.7959 4.0007 C.2 1 noname 0.0838 13 C11 -14.7780 4.9109 6.4901 C.2 1 noname 0.1065 14 C12 -15.0831 1.6121 7.3235 C.2 1 noname -0.0489 15 C13 -17.4788 2.1255 6.9379 C.2 1 noname -0.0489 16 O1 -14.9866 4.8742 1.6691 O.2 1 noname -0.2954 17 C14 -14.0231 6.0603 3.8706 C.3 1 noname 0.0328 18 O2 -14.6863 6.1688 6.4787 O.2 1 noname -0.2557 19 O3 -14.4641 4.3903 7.7296 O.3 1 noname -0.2082 20 C15 -15.3798 1.0742 8.6277 C.2 1 noname -0.0594 21 C16 -17.7974 1.5689 8.2202 C.2 1 noname -0.0594 22 N2 -12.6426 5.7826 3.9790 N.3 1 noname -0.0737 23 C17 -15.1534 4.6811 8.9692 C.3 1 noname 0.0457 24 C18 -16.7424 1.0718 9.0555 C.2 1 noname -0.0621 25 C19 -11.6547 6.7139 4.0225 C.2 1 noname 0.0143 26 O4 -11.9774 7.9332 4.0537 O.2 1 noname -0.2949 27 C20 -10.2747 6.3348 3.9982 C.2 1 noname -0.0129 28 C21 -9.2924 7.3694 4.0566 C.2 1 noname 0.0347 29 C22 -9.8450 4.9674 3.8889 C.2 1 noname -0.0017 30 N3 -7.9856 7.0138 3.9771 N.2 1 noname -0.2520 31 C23 -8.4737 4.6080 3.8067 C.2 1 noname -0.0191 32 C24 -7.5663 5.7125 3.8405 C.2 1 noname 0.0396 33 N4 -6.2304 5.5830 3.6649 N.3 1 noname -0.0937 34 C25 -5.3626 5.3399 4.8023 C.3 1 noname 0.0281 35 C26 -5.7237 5.9162 2.3512 C.3 1 noname 0.0281 36 C27 -4.0367 6.1606 4.7102 C.3 1 noname 0.0599 37 C28 -4.8064 7.1677 2.5001 C.3 1 noname 0.0599 38 O5 -4.1237 7.2964 3.7923 O.3 1 noname -0.3786 39 H1 -17.1972 0.5778 4.7928 H 1 noname 0.0660 40 H2 -17.5295 1.0536 0.4899 H 1 noname 0.0653 41 H3 -16.2536 3.1829 0.5685 H 1 noname 0.0631 42 H4 -14.0537 1.5711 6.9674 H 1 noname 0.0629 43 H5 -18.2888 2.4938 6.3082 H 1 noname 0.0629 44 H6 -14.1731 6.4366 2.8587 H 1 noname 0.0485 45 H7 -14.2692 6.6875 4.7274 H 1 noname 0.0485 46 H8 -14.5948 0.6800 9.2730 H 1 noname 0.0622 47 H9 -18.8330 1.5240 8.5572 H 1 noname 0.0622 48 H10 -12.3311 4.8232 4.0304 H 1 noname 0.1317 49 H11 -15.4267 3.7474 9.4608 H 1 noname 0.0536 50 H12 -14.4983 5.2575 9.6226 H 1 noname 0.0536 51 H13 -16.0540 5.2575 8.7576 H 1 noname 0.0536 52 H14 -16.9831 0.6808 10.0441 H 1 noname 0.0622 53 H15 -9.5391 8.4259 4.1614 H 1 noname 0.0848 54 H16 -10.5889 4.1710 3.8676 H 1 noname 0.0632 55 H17 -8.1454 3.5718 3.7246 H 1 noname 0.0656 56 H18 -5.9194 5.7095 5.6634 H 1 noname 0.0459 57 H19 -5.1015 4.2838 4.7347 H 1 noname 0.0459 58 H20 -5.1056 5.0718 2.0464 H 1 noname 0.0459 59 H21 -6.5939 6.1969 1.7578 H 1 noname 0.0459 60 H22 -3.8662 6.6083 5.6893 H 1 noname 0.0580 61 H23 -3.2830 5.5069 4.2712 H 1 noname 0.0580 62 H24 -3.9976 7.0506 1.7790 H 1 noname 0.0580 63 H25 -5.4575 8.0406 2.4519 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 38 1 43 3 39 1 44 4 40 1 45 6 41 1 46 14 42 1 47 15 43 1 48 17 44 1 49 17 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 28 53 1 58 29 54 1 59 31 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 36 60 1 65 36 61 1 66 37 62 1 67 37 63 1 @SUBSTRUCTURE 1 noname 1