@MOLECULE ace2_r_r2.top2000.poses.plain/3_Z1137565832_1_T2.pdb 37 41 0 0 0 SMALL GASTEIGER @ATOM 1 C 64.7720 85.9180 38.1090 C.3 1 LIG1 0.0799 2 C 64.6440 84.6900 37.1570 C.3 1 LIG1 0.0306 3 C 65.2660 83.4260 37.8080 C.3 1 LIG1 0.0927 4 N 66.6560 83.6710 38.1790 N.pl3 1 LIG1 -0.2919 5 C 67.7080 82.9280 37.6260 C.ar 1 LIG1 0.1520 6 C 69.0970 83.1860 37.8250 C.ar 1 LIG1 0.0393 7 C 70.0830 82.4100 37.1810 C.ar 1 LIG1 0.0436 8 C 69.6450 81.3740 36.3510 C.ar 1 LIG1 0.1867 9 N 70.3370 80.5030 35.6050 N.ar 1 LIG1 -0.1270 10 N 69.4700 79.7480 35.0040 N.ar 1 LIG1 -0.1228 11 C 68.2200 80.1120 35.3570 C.ar 1 LIG1 0.2583 12 N 68.3350 81.1470 36.2040 N.ar 1 LIG1 -0.1866 13 N 67.4230 81.8700 36.8030 N.ar 1 LIG1 -0.1473 14 C 66.8190 84.7600 39.1350 C.3 1 LIG1 0.0927 15 C 66.2560 86.0870 38.5570 C.3 1 LIG1 0.0306 16 N 64.4520 87.4670 36.2150 N.am 1 LIG1 -0.2979 17 H 64.9740 86.7650 35.7110 H 1 LIG1 0.1498 18 C 64.2290 87.1720 37.5220 C.2 1 LIG1 0.2224 19 O 63.5690 87.9550 38.2480 O.2 1 LIG1 -0.2751 20 C 64.0160 88.6470 35.5420 C.3 1 LIG1 0.1559 21 C 65.9650 88.2170 32.5700 C.ar 1 LIG1 0.1629 22 N 65.8040 88.0390 33.8860 N.ar 1 LIG1 -0.3232 23 H 66.4190 87.5270 34.5040 H 1 LIG1 0.1686 24 C 64.6770 88.6690 34.2330 C.ar 1 LIG1 0.1601 25 N 64.1890 89.2810 33.1430 N.ar 1 LIG1 -0.1318 26 N 64.9640 89.0070 32.1450 N.ar 1 LIG1 -0.1293 27 F 69.9260 86.0280 29.3520 F 1 LIG1 -0.2042 28 C 68.9880 86.5420 30.0990 C.ar 1 LIG1 0.1401 29 C 67.6590 86.0900 29.9830 C.ar 1 LIG1 0.0297 30 C 66.6500 86.6450 30.7950 C.ar 1 LIG1 0.0053 31 C 66.9590 87.6470 31.7450 C.ar 1 LIG1 0.0359 32 C 68.2970 88.0990 31.8400 C.ar 1 LIG1 0.0053 33 C 69.3030 87.5560 31.0230 C.ar 1 LIG1 0.0297 34 C 66.9850 79.4910 34.8440 C.3 1 LIG1 0.4541 35 F 67.3150 78.4110 34.0640 F 1 LIG1 -0.1631 36 F 66.2460 80.3690 34.0910 F 1 LIG1 -0.1631 37 F 66.1920 79.0650 35.8800 F 1 LIG1 -0.1631 @BOND 1 1 2 1 2 1 18 1 3 1 15 1 4 2 3 1 5 3 4 1 6 4 5 1 7 4 14 1 8 5 13 ar 9 5 6 ar 10 6 7 ar 11 7 8 ar 12 8 9 ar 13 8 12 ar 14 9 10 ar 15 10 11 ar 16 11 34 1 17 11 12 ar 18 12 13 ar 19 14 15 1 20 16 20 1 21 16 17 1 22 16 18 am 23 18 19 2 24 20 24 1 25 21 31 1 26 21 26 ar 27 21 22 ar 28 22 24 ar 29 22 23 1 30 24 25 ar 31 25 26 ar 32 27 28 1 33 28 29 ar 34 28 33 ar 35 29 30 ar 36 30 31 ar 37 31 32 ar 38 32 33 ar 39 34 35 1 40 34 36 1 41 34 37 1