@MOLECULE 50389062 39 42 1 SMALL USER_CHARGES @ATOM 1 F1 -3.0168 -1.5374 0.1201 F 1 noname -0.1633 2 C1 -2.1315 -0.5841 0.1058 C.2 1 noname 0.0439 3 C2 -0.7410 -0.9216 0.1224 C.2 1 noname 0.0516 4 C3 -2.5713 0.7778 0.0738 C.2 1 noname 0.0161 5 C4 0.1644 0.1688 0.1112 C.2 1 noname 0.0628 6 C5 -1.6471 1.8662 0.0568 C.2 1 noname 0.0234 7 N1 1.5036 0.1521 0.1303 N.2 1 noname -0.1821 8 C6 -0.2668 1.5137 0.0798 C.2 1 noname 0.0670 9 C7 1.8713 1.4451 0.1019 C.2 1 noname 0.1138 10 O1 0.8177 2.3051 0.0822 O.3 1 noname -0.3156 11 C8 3.2611 1.8477 0.0550 C.3 1 noname 0.0659 12 C9 3.4702 2.5991 -1.1797 C.2 1 noname -0.0085 13 N2 3.8182 3.8878 -1.0073 N.2 1 noname -0.2270 14 N3 3.3363 2.1174 -2.4461 N.3 1 noname 0.0398 15 C10 4.0582 4.6904 -2.0912 C.2 1 noname -0.0240 16 C11 3.5366 2.8792 -3.5694 C.2 1 noname 0.0582 17 N4 4.5457 5.8960 -1.7738 N.3 1 noname -0.1067 18 C12 3.9199 4.2313 -3.4302 C.2 1 noname 0.0684 19 O2 3.3813 2.3812 -4.7054 O.2 1 noname -0.2904 20 C13 3.6886 7.0531 -1.6195 C.3 1 noname 0.0281 21 C14 5.9147 5.9037 -1.3045 C.3 1 noname 0.0281 22 C15 4.0987 7.9730 -0.4094 C.3 1 noname 0.0599 23 C16 5.9313 6.3090 0.1829 C.3 1 noname 0.0599 24 O3 5.0135 7.3849 0.5810 O.3 1 noname -0.3786 25 H1 -0.3904 -1.9535 0.1425 H 1 noname 0.0677 26 H2 -3.6400 0.9921 0.0621 H 1 noname 0.0654 27 H3 -1.9758 2.9051 0.0279 H 1 noname 0.0652 28 H4 3.4205 2.5372 0.8840 H 1 noname 0.0431 29 H5 3.8539 0.9359 -0.0172 H 1 noname 0.0431 30 H6 3.0758 1.1480 -2.5576 H 1 noname 0.1386 31 H7 4.0960 4.8736 -4.2930 H 1 noname 0.0708 32 H8 3.8411 7.6265 -2.5339 H 1 noname 0.0459 33 H9 2.7072 6.6348 -1.3958 H 1 noname 0.0459 34 H10 6.2587 4.8718 -1.3754 H 1 noname 0.0459 35 H11 6.4185 6.6863 -1.8717 H 1 noname 0.0459 36 H12 4.6663 8.8041 -0.8278 H 1 noname 0.0580 37 H13 3.1884 8.1657 0.1583 H 1 noname 0.0580 38 H14 5.5823 5.4391 0.7393 H 1 noname 0.0580 39 H15 6.9233 6.7174 0.3760 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 2 10 8 10 1 11 9 11 1 12 9 10 1 13 11 12 1 14 12 13 2 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 16 18 1 22 17 20 1 23 17 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 24 1 28 3 25 1 29 4 26 1 30 6 27 1 31 11 28 1 32 11 29 1 33 14 30 1 34 18 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1