|
|
10 [AGLYSL01,10,10,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
3 2 1 5 1 6 1 8 1 0 0 0 0 -1.623410 1.696530 8.843110 1XA 0 0.33100 0.33100 AGLY C1 1
2 1 1 9 1 10 2 0 0 0 0 0 0 -1.543800 0.170997 8.896000 1XA 0 0.65900 0.65900 AGLY C2 2
43 8 1 0 0 0 0 0 0 0 0 0 0 -1.582700 1.764020 6.809410 1XA 0 0.36000 0.36000 AGLY H1 3
43 8 1 0 0 0 0 0 0 0 0 0 0 -0.127118 1.863000 7.473600 1XA 0 0.36000 0.36000 AGLY H3 4
41 1 1 0 0 0 0 0 0 0 0 0 0 -2.670680 1.998710 8.934300 1XA 0 0.00000 0.00000 AGLY H5 5
41 1 1 0 0 0 0 0 0 0 0 0 0 -1.046200 2.109180 9.675560 1XA 0 0.00000 0.00000 AGLY H6 6
42 9 1 0 0 0 0 0 0 0 0 0 0 -2.365490 0.328872 10.673200 1XA 0 0.50000 0.50000 AGLY H7 7
26 1 1 3 1 4 1 0 0 0 0 0 0 -1.081780 2.218210 7.578390 1XA 0 -0.99000 -0.99000 AGLY N1 8
16 2 1 7 1 0 0 0 0 0 0 0 0 -2.034380 -0.343708 10.047800 1XA 0 -0.65000 -0.65000 AGLY O5 9
15 2 2 0 0 0 0 0 0 0 0 0 0 -1.089300 -0.532622 8.004810 1XA 0 -0.57000 -0.57000 AGLY O6 10
15 [AMHTAR01,15,15,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
16 7 1 15 1 0 0 0 0 0 0 0 0 6.032920 4.150470 3.052100 1XA 0 -0.65000 -0.65000 CHGB O1 1
15 7 2 0 0 0 0 0 0 0 0 0 0 6.066310 6.345410 3.343420 1XA 0 -0.57000 -0.57000 CHGB O2 2
16 8 1 13 1 0 0 0 0 0 0 0 0 3.362790 6.580910 2.485780 1XA 0 -0.68000 -0.68000 CHGB O3 3
16 9 1 14 1 0 0 0 0 0 0 0 0 3.091690 4.769010 4.831030 1XA 0 -0.68000 -0.68000 CHGB O4 4
15 10 2 0 0 0 0 0 0 0 0 0 0 1.477870 4.596710 1.756070 1XA 0 -0.90000 -0.90000 CHGB O5 5
18 10 1 0 0 0 0 0 0 0 0 0 0 0.923206 3.651370 3.769620 1XA 0 -0.90000 -0.90000 CHGB O6 6
2 1 1 2 2 8 1 0 0 0 0 0 0 5.411370 5.355710 3.046670 1XA 0 0.65900 0.65900 CHGB C1 7
3 3 1 7 1 9 1 11 1 0 0 0 0 3.963710 5.282730 2.565920 1XA 0 0.34100 0.34100 CHGB C2 8
3 4 1 8 1 10 1 12 1 0 0 0 0 3.157420 4.330130 3.449400 1XA 0 0.17400 0.17400 CHGB C3 9
2 5 2 6 1 9 1 0 0 0 0 0 0 1.712400 4.162590 2.917600 1XA 0 0.90600 0.90600 CHGB C4 10
41 8 1 0 0 0 0 0 0 0 0 0 0 4.014080 4.906030 1.536190 1XA 0 0.00000 0.00000 CHGB H1 11
41 9 1 0 0 0 0 0 0 0 0 0 0 3.614630 3.333950 3.462000 1XA 0 0.00000 0.00000 CHGB H2 12
42 3 1 0 0 0 0 0 0 0 0 0 0 2.471550 6.396650 2.113000 1XA 0 0.40000 0.40000 CHGB H3 13
42 4 1 0 0 0 0 0 0 0 0 0 0 2.196190 4.458120 5.104680 1XA 0 0.40000 0.40000 CHGB H4 14
42 1 1 0 0 0 0 0 0 0 0 0 0 6.914400 4.382490 3.406800 1XA 0 0.50000 0.50000 CHGB H5 15
25 [AMPTRB10,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
25 15 1 14 2 2 1 0 0 0 0 0 0 -8.191940 -2.599580 15.520800 1XA 0 -0.17900 -0.17900 AMPT N1 1
2 1 1 4 2 3 1 0 0 0 0 0 0 -7.347330 -2.948070 16.474400 1XA 0 0.77100 0.77100 AMPT C2 2
25 2 1 17 1 16 1 0 0 0 0 0 0 -7.028000 -2.031430 17.449699 1XA 0 -0.90000 -0.90000 AMPT N2 3
25 2 2 5 1 0 0 0 0 0 0 0 0 -6.803010 -4.163530 16.553301 1XA 0 -0.62000 -0.62000 AMPT N3 4
2 4 1 7 2 6 1 0 0 0 0 0 0 -7.151010 -5.041370 15.593200 1XA 0 0.41000 0.41000 AMPT C4 5
25 5 1 19 1 18 1 0 0 0 0 0 0 -6.486080 -6.264890 15.629800 1XA 0 -0.90000 -0.90000 AMPT N4 6
2 5 2 14 1 8 1 0 0 0 0 0 0 -8.037280 -4.745960 14.549600 1XA 0 0.31000 0.31000 AMPT C41 7
25 7 1 9 2 0 0 0 0 0 0 0 0 -8.398840 -5.636370 13.589000 1XA 0 -0.62000 -0.62000 AMPT N5 8
2 8 2 11 1 10 1 0 0 0 0 0 0 -9.272340 -5.228740 12.632300 1XA 0 0.16650 0.16650 AMPT C6 9
3 9 1 22 1 21 1 20 1 0 0 0 0 -9.640700 -6.235140 11.582800 1XA 0 0.14350 0.14350 AMPT C61 10
2 9 1 13 2 12 1 0 0 0 0 0 0 -9.791360 -3.934730 12.641400 1XA 0 0.16650 0.16650 AMPT C7 11
3 11 1 25 1 24 1 23 1 0 0 0 0 -10.759200 -3.460500 11.596800 1XA 0 0.14350 0.14350 AMPT C71 12
25 11 2 14 1 0 0 0 0 0 0 0 0 -9.441690 -3.037180 13.605300 1XA 0 -0.62000 -0.62000 AMPT N8 13
2 1 2 7 1 13 1 0 0 0 0 0 0 -8.562990 -3.445780 14.557200 1XA 0 0.67100 0.67100 AMPT C81 14
43 1 1 0 0 0 0 0 0 0 0 0 0 -8.612520 -1.681820 15.517000 1XA 0 0.45700 0.45700 AMPT H1 15
43 3 1 0 0 0 0 0 0 0 0 0 0 -6.878750 -1.065270 17.187901 1XA 0 0.40000 0.40000 AMPT H21 16
43 3 1 0 0 0 0 0 0 0 0 0 0 -6.292370 -2.398700 18.054199 1XA 0 0.40000 0.40000 AMPT H22 17
43 6 1 0 0 0 0 0 0 0 0 0 0 -5.952780 -6.403620 16.482401 1XA 0 0.40000 0.40000 AMPT H41 18
43 6 1 0 0 0 0 0 0 0 0 0 0 -7.059360 -7.061190 15.359900 1XA 0 0.40000 0.40000 AMPT H42 19
41 10 1 0 0 0 0 0 0 0 0 0 0 -10.717200 -6.430270 11.601800 1XA 0 0.00000 0.00000 AMPT H61 20
41 10 1 0 0 0 0 0 0 0 0 0 0 -9.124100 -7.184500 11.758700 1XA 0 0.00000 0.00000 AMPT H62 21
41 10 1 0 0 0 0 0 0 0 0 0 0 -9.352580 -5.875160 10.590500 1XA 0 0.00000 0.00000 AMPT H63 22
41 12 1 0 0 0 0 0 0 0 0 0 0 -11.046100 -2.419740 11.780100 1XA 0 0.00000 0.00000 AMPT H71 23
41 12 1 0 0 0 0 0 0 0 0 0 0 -11.669300 -4.067720 11.615300 1XA 0 0.00000 0.00000 AMPT H72 24
41 12 1 0 0 0 0 0 0 0 0 0 0 -10.304800 -3.513290 10.602800 1XA 0 0.00000 0.00000 AMPT H73 25
26 [ARGIND11,26,26,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
2 26 1 25 2 2 1 0 0 0 0 0 0 -9.423620 -3.913400 16.152599 1XA 0 0.90600 0.90600 ARGI C1 1
3 1 1 21 1 8 1 3 1 0 0 0 0 -7.870460 -3.861950 16.124701 1XA 0 0.16400 0.16400 ARGI C2 2
3 2 1 11 1 10 1 4 1 0 0 0 0 -7.358650 -3.440970 14.736100 1XA 0 0.00000 0.00000 ARGI C3 3
3 3 1 13 1 12 1 5 1 0 0 0 0 -7.572880 -4.415670 13.557900 1XA 0 0.00000 0.00000 ARGI C4 4
3 4 1 23 1 15 1 14 1 0 0 0 0 -8.885960 -4.225140 12.789000 1XA 0 0.32760 0.32760 ARGI C5 5
2 24 1 23 2 22 1 0 0 0 0 0 0 -11.250100 -4.162290 13.598800 1XA 0 1.20000 1.20000 ARGI C6 6
43 21 1 0 0 0 0 0 0 0 0 0 0 -7.964660 -5.879430 16.166599 1XA 0 0.36000 0.36000 ARGI H1 7
41 2 1 0 0 0 0 0 0 0 0 0 0 -7.545600 -3.115900 16.859800 1XA 0 0.00000 0.00000 ARGI H3 8
43 21 1 0 0 0 0 0 0 0 0 0 0 -7.455430 -5.263810 17.540701 1XA 0 0.36000 0.36000 ARGI H4 9
41 3 1 0 0 0 0 0 0 0 0 0 0 -7.773560 -2.459540 14.474000 1XA 0 0.00000 0.00000 ARGI H6 10
41 3 1 0 0 0 0 0 0 0 0 0 0 -6.274230 -3.288570 14.830400 1XA 0 0.00000 0.00000 ARGI H7 11
41 4 1 0 0 0 0 0 0 0 0 0 0 -6.761090 -4.234820 12.841200 1XA 0 0.00000 0.00000 ARGI H9 12
41 4 1 0 0 0 0 0 0 0 0 0 0 -7.471630 -5.456980 13.880800 1XA 0 0.00000 0.00000 ARGI H10 13
41 5 1 0 0 0 0 0 0 0 0 0 0 -9.017300 -3.165540 12.547700 1XA 0 0.00000 0.00000 ARGI H12 14
41 5 1 0 0 0 0 0 0 0 0 0 0 -8.845360 -4.798030 11.857100 1XA 0 0.00000 0.00000 ARGI H13 15
44 23 1 0 0 0 0 0 0 0 0 0 0 -9.856580 -5.305320 14.371900 1XA 0 0.45000 0.45000 ARGI H14 16
43 22 1 0 0 0 0 0 0 0 0 0 0 -11.081900 -3.049110 11.899000 1XA 0 0.45000 0.45000 ARGI H15 17
43 22 1 0 0 0 0 0 0 0 0 0 0 -12.578900 -2.860380 12.763300 1XA 0 0.45000 0.45000 ARGI H16 18
43 24 1 0 0 0 0 0 0 0 0 0 0 -11.579300 -4.898920 15.416700 1XA 0 0.45000 0.45000 ARGI H17 19
43 24 1 0 0 0 0 0 0 0 0 0 0 -12.922200 -4.005510 14.789100 1XA 0 0.45000 0.45000 ARGI H18 20
26 2 1 7 1 9 1 0 0 0 0 0 0 -7.304600 -5.179970 16.532600 1XA 0 -0.99000 -0.99000 ARGI N1 21
25 6 1 17 1 18 1 0 0 0 0 0 0 -11.682300 -3.308720 12.664400 1XA 0 -0.96667 -0.96667 ARGI N2 22
31 5 1 6 2 16 1 0 0 0 0 0 0 -10.032400 -4.711160 13.546000 1XA 0 -0.84427 -0.84427 ARGI N3 23
25 6 1 19 1 20 1 0 0 0 0 0 0 -12.065800 -4.493260 14.597800 1XA 0 -0.96667 -0.96667 ARGI N4 24
15 1 2 0 0 0 0 0 0 0 0 0 0 -9.939180 -5.080390 16.032000 1XA 0 -0.90000 -0.90000 ARGI O1 25
18 1 1 0 0 0 0 0 0 0 0 0 0 -10.047400 -2.820780 16.112700 1XA 0 -0.90000 -0.90000 ARGI O3 26
6 [BAOXLM01,6,6,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
15 3 2 0 0 0 0 0 0 0 0 0 0 -8.447500 -5.593070 13.307600 1XA 0 -0.90000 -0.90000 CHGB O1 1
18 3 1 0 0 0 0 0 0 0 0 0 0 -9.354090 -5.593070 15.409600 1XA 0 -0.90000 -0.90000 CHGB O2 2
2 1 2 2 1 4 1 0 0 0 0 0 0 -8.900800 -5.013350 14.358600 1XA 0 0.80000 0.80000 CHGB C1 3
2 3 1 5 2 6 1 0 0 0 0 0 0 -8.900800 -3.454050 14.358600 1XA 0 0.80000 0.80000 CHGB C1F 4
15 4 2 0 0 0 0 0 0 0 0 0 0 -8.447500 -2.874330 13.307600 1XA 0 -0.90000 -0.90000 CHGB O1F 5
18 4 1 0 0 0 0 0 0 0 0 0 0 -9.354090 -2.874330 15.409600 1XA 0 -0.90000 -0.90000 CHGB O2F 6
24 [BBSPRT10,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
58 14 1 0 0 0 0 0 0 0 0 0 0 -11.720600 -8.100740 15.055100 1XA 0 -0.11100 -0.11100 BBSP BR1 1
49 10 1 8 1 0 0 0 0 0 0 0 0 -9.236220 -1.611520 11.704100 1XA 0 -0.35800 -0.35800 BBSP S1 2
49 11 1 7 1 6 2 5 2 0 0 0 0 -7.342110 -3.506070 16.155701 1XA 0 1.44700 1.44700 BBSP S2 3
15 8 2 0 0 0 0 0 0 0 0 0 0 -9.129550 -4.150880 12.437900 1XA 0 -0.57000 -0.57000 BBSP O1 4
15 3 2 0 0 0 0 0 0 0 0 0 0 -7.895770 -2.561870 17.099501 1XA 0 -0.65000 -0.65000 BBSP O2 5
15 3 2 0 0 0 0 0 0 0 0 0 0 -6.066340 -4.150980 16.365900 1XA 0 -0.65000 -0.65000 BBSP O3 6
25 3 1 17 1 9 1 0 0 0 0 0 0 -7.230390 -2.717120 14.676200 1XA 0 -0.86500 -0.86500 BBSP N1 7
2 2 1 4 2 9 1 0 0 0 0 0 0 -8.951000 -2.983410 12.705000 1XA 0 0.65800 0.65800 BBSP C1 8
3 7 1 8 1 18 1 10 1 0 0 0 0 -8.396150 -2.151050 13.908700 1XA 0 0.36000 0.36000 BBSP C2 9
3 2 1 9 1 20 1 19 1 0 0 0 0 -8.075120 -0.977142 12.946400 1XA 0 0.21700 0.21700 BBSP C3 10
2 3 1 16 1 12 2 0 0 0 0 0 0 -8.553720 -4.762720 15.844200 1XA 0 -0.00900 -0.00900 BBSP C4 11
2 11 2 21 1 13 1 0 0 0 0 0 0 -8.167520 -5.943470 15.201800 1XA 0 -0.15000 -0.15000 BBSP C5 12
2 12 1 22 1 14 2 0 0 0 0 0 0 -9.117680 -6.938340 14.963400 1XA 0 -0.15000 -0.15000 BBSP C6 13
2 1 1 13 2 15 1 0 0 0 0 0 0 -10.436900 -6.751000 15.378400 1XA 0 0.11100 0.11100 BBSP C7 14
2 14 1 23 1 16 2 0 0 0 0 0 0 -10.817200 -5.580320 16.036600 1XA 0 -0.15000 -0.15000 BBSP C8 15
2 11 1 15 2 24 1 0 0 0 0 0 0 -9.871780 -4.581470 16.276600 1XA 0 -0.15000 -0.15000 BBSP C9 16
43 7 1 0 0 0 0 0 0 0 0 0 0 -6.425060 -3.046390 14.140700 1XA 0 0.42000 0.42000 BBSP H1 17
41 9 1 0 0 0 0 0 0 0 0 0 0 -9.200740 -1.890440 14.612000 1XA 0 0.00000 0.00000 BBSP H2 18
41 10 1 0 0 0 0 0 0 0 0 0 0 -7.036500 -0.949276 12.597400 1XA 0 0.00000 0.00000 BBSP H31 19
41 10 1 0 0 0 0 0 0 0 0 0 0 -8.322970 0.010634 13.347500 1XA 0 0.00000 0.00000 BBSP H32 20
41 12 1 0 0 0 0 0 0 0 0 0 0 -7.139140 -6.095820 14.882100 1XA 0 0.15000 0.15000 BBSP H5 21
41 13 1 0 0 0 0 0 0 0 0 0 0 -8.822150 -7.852130 14.453600 1XA 0 0.15000 0.15000 BBSP H6 22
41 15 1 0 0 0 0 0 0 0 0 0 0 -11.843300 -5.441020 16.368299 1XA 0 0.15000 0.15000 BBSP H8 23
41 16 1 0 0 0 0 0 0 0 0 0 0 -10.169800 -3.676020 16.801100 1XA 0 0.15000 0.15000 BBSP H9 24
24 [BEVJER10,24,24,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
2 2 1 3 2 13 1 0 0 0 0 0 0 -8.562580 -3.401790 13.699200 1XA 0 -0.03100 -0.03100 CHGB C1 1
2 1 1 8 2 14 1 0 0 0 0 0 0 -8.286990 -4.816810 13.934300 1XA 0 -0.03100 -0.03100 CHGB C2 2
2 1 2 4 1 6 1 0 0 0 0 0 0 -8.400630 -2.521300 12.680000 1XA 0 0.16100 0.16100 CHGB C3 3
1 3 1 5 3 0 0 0 0 0 0 0 0 -7.842010 -2.893770 11.418400 1XA 0 0.49210 0.49210 CHGB C4 4
24 4 3 0 0 0 0 0 0 0 0 0 0 -7.441010 -3.248670 10.390700 1XA 0 -0.55710 -0.55710 CHGB N5 5
1 3 1 7 3 0 0 0 0 0 0 0 0 -8.941930 -1.198960 12.707800 1XA 0 0.49210 0.49210 CHGB C6 6
24 6 3 0 0 0 0 0 0 0 0 0 0 -9.447590 -0.156833 12.743000 1XA 0 -0.55710 -0.55710 CHGB N7 7
2 2 2 9 1 11 1 0 0 0 0 0 0 -7.306080 -5.697290 13.613700 1XA 0 0.16100 0.16100 CHGB C8 8
1 8 1 10 3 0 0 0 0 0 0 0 0 -6.148310 -5.324820 12.863200 1XA 0 0.49210 0.49210 CHGB C9 9
24 9 3 0 0 0 0 0 0 0 0 0 0 -5.196650 -4.969930 12.305300 1XA 0 -0.55710 -0.55710 CHGB N10 10
1 8 1 12 3 0 0 0 0 0 0 0 0 -7.248230 -7.019630 14.152600 1XA 0 0.49210 0.49210 CHGB C11 11
24 11 3 0 0 0 0 0 0 0 0 0 0 -7.203230 -8.061760 14.657500 1XA 0 -0.55710 -0.55710 CHGB N12 12
2 1 1 14 1 15 2 0 0 0 0 0 0 -9.205330 -3.401790 15.010800 1XA 0 -0.03100 -0.03100 CHGB C1B 13
2 2 1 13 1 16 2 0 0 0 0 0 0 -9.480910 -4.816810 14.775700 1XA 0 -0.03100 -0.03100 CHGB C2B 14
2 13 2 17 1 18 1 0 0 0 0 0 0 -9.367270 -2.521300 16.030001 1XA 0 0.16100 0.16100 CHGB C3B 15
2 14 2 19 1 20 1 0 0 0 0 0 0 -10.461800 -5.697290 15.096300 1XA 0 0.16100 0.16100 CHGB C8B 16
1 15 1 21 3 0 0 0 0 0 0 0 0 -9.925890 -2.893770 17.291599 1XA 0 0.49210 0.49210 CHGB C4B 17
1 15 1 22 3 0 0 0 0 0 0 0 0 -8.825970 -1.198960 16.002199 1XA 0 0.49210 0.49210 CHGB C6B 18
1 16 1 23 3 0 0 0 0 0 0 0 0 -11.619600 -5.324820 15.846800 1XA 0 0.49210 0.49210 CHGB C9B 19
1 16 1 24 3 0 0 0 0 0 0 0 0 -10.519700 -7.019630 14.557400 1XA 0 0.49210 0.49210 CHGB C11B 20
24 17 3 0 0 0 0 0 0 0 0 0 0 -10.326900 -3.248670 18.319300 1XA 0 -0.55710 -0.55710 CHGB N5B 21
24 18 3 0 0 0 0 0 0 0 0 0 0 -8.320310 -0.156833 15.967000 1XA 0 -0.55710 -0.55710 CHGB N7B 22
24 19 3 0 0 0 0 0 0 0 0 0 0 -12.571300 -4.969930 16.404699 1XA 0 -0.55710 -0.55710 CHGB N10B 23
24 20 3 0 0 0 0 0 0 0 0 0 0 -10.564700 -8.061760 14.052500 1XA 0 -0.55710 -0.55710 CHGB N12B 24
59 [BEWCUB,59,59,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
25 2 1 5 1 7 1 0 0 0 0 0 0 -9.460050 -4.542510 14.521300 1XA 0 -0.39400 -0.39400 BEWC N1 1
2 1 1 3 2 24 1 0 0 0 0 0 0 -8.147290 -4.446650 14.082800 1XA 0 0.12340 0.12340 BEWC C2 2
2 2 2 4 1 9 1 0 0 0 0 0 0 -7.961840 -5.083000 12.915900 1XA 0 -0.08220 -0.08220 BEWC C3 3
3 3 1 5 1 37 1 38 1 0 0 0 0 -9.245520 -5.672190 12.410700 1XA 0 0.13820 0.13820 BEWC C4 4
3 1 1 4 1 6 1 39 1 0 0 0 0 -10.204000 -5.403720 13.571000 1XA 0 0.36300 0.36300 BEWC C5 5
2 5 1 7 1 8 2 0 0 0 0 0 0 -11.203300 -4.268820 13.489800 1XA 0 -0.24000 -0.24000 BEWC C6 6
2 1 1 6 1 23 2 0 0 0 0 0 0 -10.312900 -3.483900 14.348600 1XA 0 0.70100 0.70100 BEWC C7 7
2 6 2 17 1 18 1 0 0 0 0 0 0 -12.386000 -4.044960 12.886900 1XA 0 -0.24540 -0.24540 BEWC C8 8
49 3 1 10 1 16 2 0 0 0 0 0 0 -6.438740 -5.171500 12.025900 1XA 0 0.38800 0.38800 BEWC S9 9
2 9 1 11 2 40 1 0 0 0 0 0 0 -5.554350 -6.343150 13.055800 1XA 0 -0.09400 -0.09400 BEWC C10 10
2 10 2 12 1 41 1 0 0 0 0 0 0 -5.914690 -7.633010 13.050600 1XA 0 -0.04100 -0.04100 BEWC C11 11
25 11 1 13 1 42 1 0 0 0 0 0 0 -5.287950 -8.577840 13.827600 1XA 0 -0.53900 -0.53900 BEWC N12 12
2 12 1 14 2 15 1 0 0 0 0 0 0 -5.698830 -9.898140 13.883700 1XA 0 0.56900 0.56900 BEWC C13 13
15 13 2 0 0 0 0 0 0 0 0 0 0 -6.687500 -10.345100 13.309300 1XA 0 -0.57000 -0.57000 BEWC O14 14
3 13 1 43 1 44 1 45 1 0 0 0 0 -4.836530 -10.760900 14.767000 1XA 0 0.06100 0.06100 BEWC C15 15
15 9 2 0 0 0 0 0 0 0 0 0 0 -6.778580 -5.909300 10.764400 1XA 0 -0.50000 -0.50000 BEWC O16 16
3 8 1 46 1 47 1 48 1 0 0 0 0 -13.135000 -2.742070 13.026900 1XA 0 0.13820 0.13820 BEWC C17 17
3 8 1 19 1 49 1 50 1 0 0 0 0 -13.109100 -5.048040 12.007200 1XA 0 0.41820 0.41820 BEWC C18 18
16 18 1 20 1 0 0 0 0 0 0 0 0 -12.338100 -6.244100 11.853200 1XA 0 -0.43000 -0.43000 BEWC O19 19
2 19 1 21 2 22 1 0 0 0 0 0 0 -12.933500 -7.178210 11.061800 1XA 0 0.65900 0.65900 BEWC C20 20
15 20 2 0 0 0 0 0 0 0 0 0 0 -14.026400 -7.060040 10.527800 1XA 0 -0.57000 -0.57000 BEWC O21 21
3 20 1 51 1 52 1 53 1 0 0 0 0 -12.049600 -8.381080 10.936600 1XA 0 0.06100 0.06100 BEWC C22 22
15 7 2 0 0 0 0 0 0 0 0 0 0 -10.270000 -2.323090 14.695300 1XA 0 -0.57000 -0.57000 BEWC O23 23
2 2 1 25 2 26 1 0 0 0 0 0 0 -7.126620 -3.690370 14.864200 1XA 0 0.70560 0.70560 BEWC C24 24
15 24 2 0 0 0 0 0 0 0 0 0 0 -5.963900 -3.541240 14.518200 1XA 0 -0.57000 -0.57000 BEWC O25 25
16 24 1 27 1 0 0 0 0 0 0 0 0 -7.669900 -3.232650 16.018499 1XA 0 -0.43000 -0.43000 BEWC O26 26
3 26 1 28 1 54 1 55 1 0 0 0 0 -6.810220 -2.424300 16.830099 1XA 0 0.42350 0.42350 BEWC C27 27
2 27 1 29 2 33 1 0 0 0 0 0 0 -6.819270 -0.989577 16.359699 1XA 0 -0.14350 -0.14350 BEWC C28 28
2 28 2 30 1 58 1 0 0 0 0 0 0 -5.622800 -0.347840 16.007401 1XA 0 -0.15000 -0.15000 BEWC C29 29
2 29 1 31 2 59 1 0 0 0 0 0 0 -5.630790 0.979542 15.570600 1XA 0 -0.15000 -0.15000 BEWC C30 30
2 30 2 32 1 34 1 0 0 0 0 0 0 -6.845650 1.671380 15.484300 1XA 0 0.13300 0.13300 BEWC C31 31
2 31 1 33 2 56 1 0 0 0 0 0 0 -8.047490 1.044080 15.831200 1XA 0 -0.15000 -0.15000 BEWC C32 32
2 28 1 32 2 57 1 0 0 0 0 0 0 -8.028330 -0.282299 16.268499 1XA 0 -0.15000 -0.15000 BEWC C33 33
31 31 1 35 1 36 2 0 0 0 0 0 0 -6.857870 3.065140 15.024200 1XA 0 0.90700 0.90700 BEWC N34 34
18 34 1 0 0 0 0 0 0 0 0 0 0 -5.774620 3.576450 14.704500 1XA 0 -0.52000 -0.52000 BEWC O35 35
15 34 2 0 0 0 0 0 0 0 0 0 0 -7.948730 3.652380 14.985800 1XA 0 -0.52000 -0.52000 BEWC O36 36
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43 5 1 0 0 0 0 0 0 0 0 0 0 -6.497880 -4.610510 10.887800 1XA 0 0.27000 0.27000 UNCH H1 17
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22 [CEWYIM30,22,22,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
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16 16 1 10 1 0 0 0 0 0 0 0 0 -7.692910 -5.114910 17.258400 1XA 0 -0.53250 -0.53250 CEWY O2 2
2 9 1 8 1 4 2 0 0 0 0 0 0 -8.593480 -4.908530 14.080600 1XA 0 0.00000 0.00000 CEWY C1 3
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2 11 2 21 1 13 1 0 0 0 0 0 0 -9.769660 -2.125760 16.691299 1XA 0 -0.15000 -0.15000 CEWY C10 12
2 12 1 22 1 14 2 0 0 0 0 0 0 -10.002100 -2.167660 15.309100 1XA 0 -0.15000 -0.15000 CEWY C11 13
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42 1 1 0 0 0 0 0 0 0 0 0 0 -7.845780 -7.067030 14.956500 1XA 0 0.45000 0.45000 CEWY H1 15
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41 5 1 0 0 0 0 0 0 0 0 0 0 -7.943700 -6.871910 11.464900 1XA 0 0.15000 0.15000 CEWY H3 17
41 6 1 0 0 0 0 0 0 0 0 0 0 -9.150060 -5.035910 10.306200 1XA 0 0.15000 0.15000 CEWY H4 18
41 7 1 0 0 0 0 0 0 0 0 0 0 -10.061600 -3.084290 11.602000 1XA 0 0.15000 0.15000 CEWY H5 19
41 11 1 0 0 0 0 0 0 0 0 0 0 -8.832720 -3.058090 18.416201 1XA 0 0.15000 0.15000 CEWY H6 20
41 12 1 0 0 0 0 0 0 0 0 0 0 -10.170200 -1.301540 17.278400 1XA 0 0.15000 0.15000 CEWY H7 21
41 13 1 0 0 0 0 0 0 0 0 0 0 -10.570200 -1.401030 14.798700 1XA 0 0.15000 0.15000 CEWY H8 22
17 [CIHWUL10,17,17,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
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16 6 1 7 1 0 0 0 0 0 0 0 0 -7.138580 -4.202390 14.641200 1XA 0 -0.29600 -0.29600 UNCH O2 2
16 8 1 9 1 0 0 0 0 0 0 0 0 -9.700640 -2.121880 12.831900 1XA 0 -0.29600 -0.29600 UNCH O3 3
3 1 1 5 1 10 1 11 1 0 0 0 0 -9.830250 -5.178500 16.888399 1XA 0 -0.05200 -0.05200 UNCH C1 4
3 1 1 4 1 6 1 12 1 0 0 0 0 -8.676110 -5.592600 16.008600 1XA 0 0.04800 0.04800 UNCH C2 5
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3 2 1 6 1 8 1 14 1 0 0 0 0 -8.349920 -3.463650 14.424600 1XA 0 0.04800 0.04800 UNCH C4 7
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3 3 1 8 1 16 1 17 1 0 0 0 0 -9.468470 -3.265410 12.006600 1XA 0 -0.05200 -0.05200 UNCH C6 9
41 4 1 0 0 0 0 0 0 0 0 0 0 -10.411900 -4.307730 16.614401 1XA 0 0.10000 0.10000 UNCH H1 10
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25 [CIJXOI10,25,25,S,k] FF=mmff EM=default DC=1.000000 CC=0.001000 #
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3 1 1 15 1 14 1 3 1 0 0 0 0 -10.445700 -5.142520 15.399000 1XA 0 0.00000 0.00000 CIJX C8 2
3 2 1 16 1 8 1 4 1 0 0 0 0 -10.029500 -3.662260 15.650200 1XA 0 0.00000 0.00000 CIJX C9 3
3 3 1 17 1 6 1 5 1 0 0 0 0 -9.165810 -3.180950 14.457500 1XA 0 0.12200 0.12200 CIJX C10 4
2 4 1 10 2 9 1 0 0 0 0 0 0 -8.005300 -4.144730 14.357100 1XA 0 0.27800 0.27800 CIJX C11 5
2 4 1 11 2 7 1 0 0 0 0 0 0 -9.996790 -3.352490 13.189200 1XA 0 0.44800 0.44800 CIJX C12 6
3 1 1 6 1 19 1 18 1 0 0 0 0 -10.387200 -4.794800 12.902100 1XA 0 0.06100 0.06100 CIJX C13 7
3 3 1 22 1 21 1 20 1 0 0 0 0 -11.237700 -2.764860 15.906100 1XA 0 0.00000 0.00000 CIJX C14 8
3 5 1 25 1 24 1 23 1 0 0 0 0 -6.574460 -3.771550 14.469100 1XA 0 0.06100 0.06100 CIJX C15 9
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43 10 1 0 0 0 0 0 0 0 0 0 0 -7.674500 -6.115570 14.069400 1XA 0 0.40000 0.40000 CIJX H1 12
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41 9 1 |
