@MOLECULE 1d3d-ligand.1d3d.001 73 78 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 39 H39 -25.3110 -31.4310 22.5760 H 1 MOLE 0.1500 40 H40 -20.8540 -29.3310 23.3010 H 1 MOLE 0.1500 41 H41 -22.7360 -28.8160 24.8940 H 1 MOLE 0.1500 42 H42 -19.3600 -29.9600 21.4470 H 1 MOLE 0.0000 43 H43 -19.3200 -30.8930 19.9120 H 1 MOLE 0.0000 44 H44 -20.0960 -30.8950 17.9490 H 1 MOLE 0.1500 45 H45 -19.0180 -32.1160 16.0910 H 1 MOLE 0.1500 46 H46 -20.5900 -35.8490 17.6550 H 1 MOLE 0.1500 47 H47 -21.6970 -34.6530 19.5670 H 1 MOLE 0.1500 48 H48 -20.8350 -34.6580 14.5290 H 1 MOLE 0.0000 49 H49 -19.9650 -36.2290 14.5610 H 1 MOLE 0.0000 50 H50 -20.1350 -33.0390 22.8500 H 1 MOLE 0.1500 51 H51 -16.7980 -31.3270 20.6730 H 1 MOLE 0.1500 52 H52 -18.6110 -34.6780 23.8450 H 1 MOLE 0.1500 53 H53 -15.2860 -35.5480 22.8180 H 1 MOLE 0.0000 54 H54 -16.6600 -35.8930 23.9220 H 1 MOLE 0.0000 55 H55 -13.6950 -34.9530 27.0900 H 1 MOLE 0.0000 56 H56 -12.3410 -34.0920 26.2820 H 1 MOLE 0.0000 57 H57 -14.9350 -32.9790 27.1190 H 1 MOLE 0.0000 58 H58 -13.5800 -32.1170 26.3150 H 1 MOLE 0.0000 59 H59 -15.9180 -32.6320 24.8940 H 1 MOLE 0.0000 60 H60 -14.3230 -32.7600 24.0770 H 1 MOLE 0.0000 61 H61 -13.0940 -34.7210 24.0800 H 1 MOLE 0.0000 62 H62 -13.6310 -36.1570 25.0160 H 1 MOLE 0.0000 63 H63 -18.6310 -37.5130 12.4060 H 1 MOLE 0.0000 64 H64 -18.0640 -37.1580 14.0730 H 1 MOLE 0.0000 65 H65 -16.9610 -35.2080 14.5890 H 1 MOLE 0.0000 66 H66 -16.6080 -33.9710 13.3350 H 1 MOLE 0.0000 67 H67 -15.2690 -35.4800 12.0400 H 1 MOLE 0.0000 68 H68 -14.9260 -36.1150 13.6850 H 1 MOLE 0.0000 69 H69 -16.3690 -37.4770 11.4950 H 1 MOLE 0.0000 70 H70 -16.0220 -38.1150 13.1380 H 1 MOLE 0.0000 71 H71 -19.1270 -33.7610 12.9480 H 1 MOLE 0.0000 72 H72 -20.0090 -35.1840 12.2960 H 1 MOLE 0.0000 73 H73 -25.9720 -30.2690 24.4970 H 1 MOLE 0.4500 @BOND 1 1 2 ar 2 1 6 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 40 1 12 6 41 1 13 7 8 1 14 8 9 2 15 8 11 1 16 9 10 1 17 10 20 1 18 10 42 1 19 10 43 1 20 11 12 ar 21 11 16 ar 22 12 13 ar 23 12 44 1 24 13 14 ar 25 13 45 1 26 14 15 ar 27 14 17 1 28 15 16 ar 29 15 46 1 30 16 47 1 31 17 18 1 32 18 37 1 33 18 48 1 34 18 49 1 35 19 20 ar 36 19 24 ar 37 19 50 1 38 20 21 ar 39 21 22 ar 40 21 51 1 41 22 23 ar 42 22 25 1 43 23 24 ar 44 23 26 1 45 24 52 1 46 26 30 1 47 26 53 1 48 26 54 1 49 27 28 1 50 27 31 1 51 27 55 1 52 27 56 1 53 28 29 1 54 28 57 1 55 28 58 1 56 29 30 1 57 29 59 1 58 29 60 1 59 30 31 1 60 31 61 1 61 31 62 1 62 32 33 1 63 32 36 1 64 32 63 1 65 32 64 1 66 33 34 1 67 33 37 1 68 34 35 1 69 34 65 1 70 34 66 1 71 35 36 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 78 38 73 1 @MOLECULE 1d3d-ligand.1d3d.002 73 79 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 39 H39 -24.5370 -31.8010 22.6830 H 1 MOLE 0.1500 40 H40 -20.1070 -29.5420 22.4050 H 1 MOLE 0.1500 41 H41 -21.7410 -28.8430 24.1910 H 1 MOLE 0.1500 42 H42 -18.9410 -30.3530 20.2590 H 1 MOLE 0.0000 43 H43 -19.0200 -31.7220 19.0980 H 1 MOLE 0.0000 44 H44 -19.9760 -31.8350 17.3310 H 1 MOLE 0.1500 45 H45 -19.1600 -33.2850 15.5050 H 1 MOLE 0.1500 46 H46 -20.6150 -36.7710 17.6490 H 1 MOLE 0.1500 47 H47 -21.4530 -35.3370 19.5330 H 1 MOLE 0.1500 48 H48 -20.9110 -35.3490 14.0680 H 1 MOLE 0.0000 49 H49 -19.6930 -36.4290 13.3090 H 1 MOLE 0.0000 50 H50 -16.2860 -31.2150 20.1300 H 1 MOLE 0.1500 51 H51 -19.4300 -33.4330 22.1300 H 1 MOLE 0.1500 52 H52 -14.6220 -32.4240 21.4600 H 1 MOLE 0.1500 53 H53 -13.8890 -33.9200 22.9680 H 1 MOLE 0.0000 54 H54 -14.8940 -35.3930 23.1870 H 1 MOLE 0.0000 55 H55 -15.9100 -34.1070 27.4250 H 1 MOLE 0.0000 56 H56 -14.4710 -35.0490 27.9440 H 1 MOLE 0.0000 57 H57 -14.5650 -32.2310 27.0950 H 1 MOLE 0.0000 58 H58 -13.1270 -33.1710 27.6190 H 1 MOLE 0.0000 59 H59 -13.4050 -32.4600 24.9420 H 1 MOLE 0.0000 60 H60 -12.7320 -34.0680 25.3790 H 1 MOLE 0.0000 61 H61 -14.0840 -35.9120 25.7260 H 1 MOLE 0.0000 62 H62 -15.8760 -35.7750 25.7010 H 1 MOLE 0.0000 63 H63 -18.7630 -32.0950 11.5710 H 1 MOLE 0.0000 64 H64 -19.3590 -31.5210 13.1650 H 1 MOLE 0.0000 65 H65 -21.1140 -32.5430 14.2420 H 1 MOLE 0.0000 66 H66 -21.9690 -33.9460 13.5170 H 1 MOLE 0.0000 67 H67 -22.6630 -32.6940 11.5940 H 1 MOLE 0.0000 68 H68 -22.6670 -31.3820 12.8210 H 1 MOLE 0.0000 69 H69 -20.8930 -31.6430 10.4720 H 1 MOLE 0.0000 70 H70 -20.9000 -30.3270 11.6960 H 1 MOLE 0.0000 71 H71 -18.4770 -34.6980 12.4910 H 1 MOLE 0.0000 72 H72 -18.6510 -33.7310 13.9960 H 1 MOLE 0.0000 73 H73 -24.6970 -30.6030 24.8120 H 1 MOLE 0.4500 @BOND 1 1 2 ar 2 1 6 ar 3 1 38 1 4 2 3 ar 5 2 39 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 40 1 12 6 41 1 13 7 8 1 14 8 9 2 15 8 11 1 16 9 10 1 17 10 20 1 18 10 42 1 19 10 43 1 20 11 12 ar 21 11 16 ar 22 12 13 ar 23 12 44 1 24 13 14 ar 25 13 45 1 26 14 15 ar 27 14 17 1 28 15 16 ar 29 15 46 1 30 16 47 1 31 17 18 1 32 18 37 1 33 18 48 1 34 18 49 1 35 19 20 ar 36 19 24 ar 37 19 50 1 38 20 21 ar 39 21 22 ar 40 21 51 1 41 22 23 ar 42 22 25 1 43 23 24 ar 44 23 26 1 45 24 52 1 46 26 30 1 47 26 53 1 48 26 54 1 49 27 28 1 50 27 31 1 51 27 55 1 52 27 56 1 53 28 29 1 54 28 57 1 55 28 58 1 56 29 30 1 57 29 59 1 58 29 60 1 59 30 31 1 60 31 61 1 61 31 62 1 62 32 33 1 63 32 36 1 64 32 63 1 65 32 64 1 66 33 34 1 67 33 37 1 68 34 35 1 69 34 65 1 70 34 66 1 71 35 36 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 78 38 73 1 79 38 73 1