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- @<TRIPOS>MOLECULE
- ace2_r_r2.top2000.poses.plain/3_Z1137565832_1_T2.pdb
- 37 41 0 0 0
- SMALL
- GASTEIGER
- @<TRIPOS>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
- @<TRIPOS>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
|
