@MOLECULE 1d3d-ligand.1d3d.001 38 43 SMALL USER_CHARGES @ATOM 1 C1 -24.1840 -30.0730 23.8750 C.ar 1 MOLE 0.0830 2 C2 -24.3430 -30.9720 22.7390 C.ar 1 MOLE -0.1500 3 C3 -23.2840 -31.2760 21.8330 C.ar 1 MOLE 0.0400 4 C4 -21.9930 -30.6820 22.0310 C.ar 1 MOLE 0.0000 5 C5 -21.8210 -29.7920 23.1420 C.ar 1 MOLE -0.1500 6 C6 -22.9060 -29.4900 24.0620 C.ar 1 MOLE -0.1500 7 S7 -23.2390 -32.2910 20.4480 S.3 1 MOLE -0.0800 8 C8 -21.6500 -32.0110 20.0890 C.2 1 MOLE -0.0130 9 C9 -21.0570 -31.1060 21.0490 C.2 1 MOLE -0.1810 10 C10 -19.5860 -30.9300 20.9790 C.3 1 MOLE 0.3240 11 C11 -20.9840 -32.6760 18.9110 C.ar 1 MOLE 0.0530 12 C12 -20.2020 -31.9720 17.8880 C.ar 1 MOLE -0.1500 13 C13 -19.5880 -32.6670 16.8300 C.ar 1 MOLE -0.1500 14 C14 -19.7000 -34.0750 16.7130 C.ar 1 MOLE 0.0830 15 C15 -20.4860 -34.7730 17.7320 C.ar 1 MOLE -0.1500 16 C16 -21.1260 -34.1020 18.8280 C.ar 1 MOLE -0.1500 17 O17 -19.0170 -34.6560 15.5930 O.3 1 MOLE -0.3630 18 C18 -19.8490 -35.1400 14.4580 C.3 1 MOLE 0.2800 19 C19 -19.0830 -33.0150 22.5880 C.ar 1 MOLE -0.1500 20 C20 -18.6010 -32.0300 21.6750 C.ar 1 MOLE -0.1440 21 C21 -17.2060 -32.0580 21.3620 C.ar 1 MOLE -0.1500 22 C22 -16.3260 -33.0510 21.9550 C.ar 1 MOLE 0.1110 23 C23 -16.8020 -34.0250 22.8680 C.ar 1 MOLE -0.1440 24 C24 -18.2000 -33.9550 23.1490 C.ar 1 MOLE -0.1500 25 B25 -14.6110 -32.8780 21.3860 Br 1 MOLE -0.1110 26 C26 -15.9690 -35.1160 23.5640 C.3 1 MOLE 0.4140 27 C27 -13.4160 -34.3200 26.2350 C.3 1 MOLE 0.0000 28 C28 -14.2260 -33.0060 26.2780 C.3 1 MOLE 0.0000 29 C29 -14.9530 -33.1620 24.8840 C.3 1 MOLE 0.2700 30 N30 -15.1720 -34.6670 24.6950 N.4 1 MOLE -0.8100 31 C31 -13.7360 -35.0680 24.9040 C.3 1 MOLE 0.2700 32 C32 -17.9000 -36.9510 13.0050 C.3 1 MOLE 0.2700 33 N33 -17.9490 -35.5190 12.7180 N.4 1 MOLE -0.8100 34 C34 -16.8120 -35.0370 13.5130 C.3 1 MOLE 0.2700 35 C35 -15.7120 -35.9360 12.9370 C.3 1 MOLE 0.0000 36 C36 -16.4340 -37.2660 12.5730 C.3 1 MOLE 0.0000 37 C37 -19.2700 -34.8480 13.0380 C.3 1 MOLE 0.2700 38 O38 -25.1940 -29.7830 24.7430 O.3 1 MOLE -0.5330 @BOND 1 1 2 ar 2 1 6 ar 3 1 38 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 9 1 9 5 6 ar 10 7 8 1 11 8 9 2 12 8 11 1 13 9 10 1 14 10 20 1 15 11 12 ar 16 11 16 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 14 17 1 21 15 16 ar 22 17 18 1 23 18 37 1 24 19 20 ar 25 19 24 ar 26 20 21 ar 27 21 22 ar 28 22 23 ar 29 22 25 1 30 23 24 ar 31 23 26 1 32 26 30 1 33 27 28 1 34 27 31 1 35 28 29 1 36 29 30 1 37 30 31 1 38 32 33 1 39 32 36 1 40 33 34 1 41 33 37 1 42 34 35 1 43 35 36 1 @MOLECULE 1d3d-ligand.1d3d.002 38 43 SMALL USER_CHARGES @ATOM 1 C1 -23.2780 -30.2550 23.5920 C.ar 1 MOLE 0.0830 2 C2 -23.5740 -31.3070 22.6280 C.ar 1 MOLE -0.1500 3 C3 -22.6560 -31.7160 21.6150 C.ar 1 MOLE 0.0400 4 C4 -21.3750 -31.0770 21.5250 C.ar 1 MOLE 0.0000 5 C5 -21.0690 -30.0380 22.4650 C.ar 1 MOLE -0.1500 6 C6 -22.0100 -29.6300 23.4950 C.ar 1 MOLE -0.1500 7 S7 -22.7850 -32.9120 20.3900 S.3 1 MOLE -0.0800 8 C8 -21.2830 -32.6580 19.7500 C.2 1 MOLE -0.0130 9 C9 -20.5840 -31.6180 20.4740 C.2 1 MOLE -0.1810 10 C10 -19.1510 -31.4270 20.1500 C.3 1 MOLE 0.3240 11 C11 -20.7800 -33.4690 18.5830 C.ar 1 MOLE 0.0530 12 C12 -20.1130 -32.9070 17.4030 C.ar 1 MOLE -0.1500 13 C13 -19.6480 -33.7330 16.3630 C.ar 1 MOLE -0.1500 14 C14 -19.8050 -35.1410 16.4160 C.ar 1 MOLE 0.0830 15 C15 -20.4780 -35.6970 17.5930 C.ar 1 MOLE -0.1500 16 C16 -20.9640 -34.8890 18.6760 C.ar 1 MOLE -0.1500 17 O17 -19.2780 -35.8630 15.2950 O.3 1 MOLE -0.3630 18 C18 -19.8350 -35.5480 13.9520 C.3 1 MOLE 0.2800 19 C19 -16.6160 -31.9560 20.8490 C.ar 1 MOLE -0.1500 20 C20 -18.0100 -32.2210 21.0080 C.ar 1 MOLE -0.1440 21 C21 -18.3810 -33.2020 21.9790 C.ar 1 MOLE -0.1500 22 C22 -17.3750 -33.8930 22.7660 C.ar 1 MOLE 0.1110 23 C23 -15.9900 -33.6370 22.6040 C.ar 1 MOLE -0.1440 24 C24 -15.6700 -32.6520 21.6220 C.ar 1 MOLE -0.1500 25 B25 -18.1060 -35.0750 23.9330 Br 1 MOLE -0.1110 26 C26 -14.8360 -34.3100 23.3700 C.3 1 MOLE 0.4140 27 C27 -14.8920 -34.4160 27.1480 C.3 1 MOLE 0.0000 28 C28 -14.0050 -33.1670 26.9560 C.3 1 MOLE 0.0000 29 C29 -13.6160 -33.4150 25.4450 C.3 1 MOLE 0.2700 30 N30 -14.8330 -34.0970 24.8090 N.4 1 MOLE -0.8100 31 C31 -14.9340 -35.2180 25.8090 C.3 1 MOLE 0.2700 32 C32 -19.6310 -32.0570 12.2440 C.3 1 MOLE 0.2700 33 N33 -20.1560 -33.3910 12.5280 N.4 1 MOLE -0.8100 34 C34 -21.3590 -33.0570 13.3010 C.3 1 MOLE 0.2700 35 C35 -22.0420 -32.1210 12.2980 C.3 1 MOLE 0.0000 36 C36 -20.8740 -31.4170 11.5490 C.3 1 MOLE 0.0000 37 C37 -19.1900 -34.3190 13.2370 C.3 1 MOLE 0.2700 38 O38 -24.1520 -29.8650 24.5620 O.3 1 MOLE -0.5330 @BOND 1 1 2 ar 2 1 6 ar 3 1 38 1 4 2 3 ar 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 9 1 9 5 6 ar 10 7 8 1 11 8 9 2 12 8 11 1 13 9 10 1 14 10 20 1 15 11 12 ar 16 11 16 ar 17 12 13 ar 18 13 14 ar 19 14 15 ar 20 14 17 1 21 15 16 ar 22 17 18 1 23 18 37 1 24 19 20 ar 25 19 24 ar 26 20 21 ar 27 21 22 ar 28 22 23 ar 29 22 25 1 30 23 24 ar 31 23 26 1 32 26 30 1 33 27 28 1 34 27 31 1 35 28 29 1 36 29 30 1 37 30 31 1 38 32 33 1 39 32 36 1 40 33 34 1 41 33 37 1 42 34 35 1 43 35 36 1