@MOLECULE 236557 46 50 1 SMALL USER_CHARGES @ATOM 1 F1 1.0517 -5.7010 5.5242 F 1 noname -0.1661 2 C1 1.3203 -5.2724 4.2477 C.3 1 noname 0.4161 3 F2 2.4195 -5.9345 3.7651 F 1 noname -0.1661 4 F3 0.1829 -5.5012 3.5172 F 1 noname -0.1661 5 C2 1.6038 -3.8305 4.3077 C.2 1 noname -0.0002 6 C3 0.5743 -2.8401 4.1383 C.2 1 noname 0.0068 7 C4 2.9296 -3.4228 4.6478 C.2 1 noname -0.0210 8 C5 0.7888 -1.4347 4.3765 C.2 1 noname -0.0069 9 C6 3.2525 -2.0741 4.9077 C.2 1 noname -0.0423 10 N1 -0.2219 -0.3636 4.2657 N.3 1 noname -0.0969 11 C7 2.1641 -1.1739 4.7800 C.2 1 noname -0.0248 12 C8 0.2837 0.9484 4.3694 C.2 1 noname 0.0923 13 C9 -1.6518 -0.4401 4.0602 C.2 1 noname 0.0834 14 O1 1.4463 1.3845 4.5354 O.2 1 noname -0.2627 15 N2 -0.4225 2.0686 4.2868 N.3 1 noname 0.0942 16 C10 -2.5510 -1.5953 3.9234 C.2 1 noname 0.0624 17 C11 -2.3777 0.8348 3.9658 C.2 1 noname 0.0648 18 C12 -1.7257 2.0780 4.0897 C.2 1 noname 0.0734 19 N3 -2.2698 -2.9483 3.9642 N.2 1 noname -0.2172 20 C13 -3.9664 -1.3597 3.7232 C.2 1 noname 0.0388 21 C14 -3.7653 0.9701 3.7484 C.2 1 noname 0.0545 22 O2 -2.2085 3.2369 4.0438 O.2 1 noname -0.2844 23 C15 -3.1790 -3.9971 3.8363 C.2 1 noname 0.0258 24 N4 -4.5100 -0.1271 3.6385 N.2 1 noname -0.2228 25 C16 -4.9441 -2.3618 3.5846 C.2 1 noname 0.0086 26 C17 -2.7664 -5.3631 3.9218 C.2 1 noname -0.0327 27 C18 -4.5502 -3.7011 3.6413 C.2 1 noname -0.0026 28 C19 -1.9119 -5.7000 5.0052 C.2 1 noname 0.0177 29 C20 -3.1630 -6.3999 3.0079 C.2 1 noname -0.0196 30 N5 -1.4159 -6.9675 5.0573 N.2 1 noname -0.2621 31 C21 -2.6340 -7.7120 3.0545 C.2 1 noname -0.0298 32 C22 -1.7023 -7.9188 4.1081 C.2 1 noname 0.0300 33 N6 -1.0576 -9.0915 4.1722 N.3 1 noname -0.1185 34 H1 -0.4131 -3.1694 3.8148 H 1 noname 0.0645 35 H2 3.7230 -4.1675 4.7113 H 1 noname 0.0628 36 H3 4.2574 -1.7547 5.1837 H 1 noname 0.0623 37 H4 2.4188 -0.1427 5.0249 H 1 noname 0.0639 38 H5 0.0538 2.9546 4.3781 H 1 noname 0.1418 39 H6 -4.2680 1.9336 3.6644 H 1 noname 0.0848 40 H7 -5.9927 -2.1041 3.4354 H 1 noname 0.0646 41 H8 -5.2920 -4.4928 3.5362 H 1 noname 0.0646 42 H9 -1.6396 -4.9930 5.7888 H 1 noname 0.0847 43 H10 -3.9038 -6.1796 2.2393 H 1 noname 0.0631 44 H11 -2.9174 -8.4900 2.3456 H 1 noname 0.0656 45 H12 -1.5810 -9.9549 4.1964 H 1 noname 0.1257 46 H13 -0.0481 -9.1121 4.1964 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 1 22 17 18 1 23 18 22 2 24 19 23 1 25 20 24 1 26 20 25 2 27 21 24 2 28 23 26 1 29 23 27 2 30 25 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 6 34 1 39 7 35 1 40 9 36 1 41 11 37 1 42 15 38 1 43 21 39 1 44 25 40 1 45 27 41 1 46 28 42 1 47 29 43 1 48 31 44 1 49 33 45 1 50 33 46 1 @SUBSTRUCTURE 1 noname 1