mirror of
https://github.com/schrodinger/pymol-open-source.git
synced 2026-06-05 20:14:24 +08:00
797 lines
18 KiB
Plaintext
797 lines
18 KiB
Plaintext
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD02681585
|
|
36 39 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
1 O 52.512 32.181 21.016 O.2 0.000
|
|
2 C 53.172 32.377 20.020 C.2 0.000
|
|
3 C 54.452 31.715 19.817 C.ar 0.000
|
|
4 N 54.730 30.376 20.024 N.ar 0.000
|
|
5 N 56.023 30.043 19.781 N.ar 0.000
|
|
6 C 56.595 31.189 19.374 C.ar 0.000
|
|
7 C 55.654 32.249 19.361 C.ar 0.000
|
|
8 C 58.058 31.222 18.991 C.3 0.000
|
|
9 C 58.898 30.213 19.756 C.3 0.000
|
|
10 C 58.195 30.899 17.476 C.3 0.000
|
|
11 C 58.610 32.642 19.242 C.3 0.000
|
|
12 C 53.826 29.323 20.432 C.3 0.000
|
|
13 C 54.092 28.851 21.875 C.ar 0.000
|
|
14 C 53.281 29.285 22.930 C.ar 0.000
|
|
15 C 53.467 28.857 24.226 C.ar 0.000
|
|
16 C 52.555 29.327 25.334 C.3 0.000
|
|
17 C 54.528 27.953 24.478 C.ar 0.000
|
|
18 C 55.335 27.533 23.444 C.ar 0.000
|
|
19 C 55.125 27.985 22.155 C.ar 0.000
|
|
20 N 52.816 33.237 18.977 N.am 0.000
|
|
21 C 51.546 33.865 18.806 C.ar 0.000
|
|
22 C 50.729 34.355 19.820 C.ar 0.000
|
|
23 C 49.478 34.947 19.531 C.ar 0.000
|
|
24 C 48.617 35.367 20.653 C.2 0.000
|
|
25 O 49.027 35.853 21.716 O.2 0.000
|
|
26 O 47.313 35.106 20.312 O.3 0.000
|
|
27 C 46.361 35.539 21.271 C.3 0.000
|
|
28 C 49.039 35.075 18.195 C.ar 0.000
|
|
29 C 49.857 34.542 17.186 C.ar 0.000
|
|
30 C 51.085 33.956 17.468 C.ar 0.000
|
|
31 N 47.777 35.706 17.864 N.2 0.000
|
|
32 C 46.926 35.128 16.802 C.3 0.000
|
|
33 C 45.530 35.679 16.943 C.3 0.000
|
|
34 O 45.511 37.103 16.979 O.3 0.000
|
|
35 C 46.259 37.598 18.084 C.3 0.000
|
|
36 C 47.735 37.166 17.983 C.3 0.000
|
|
@<TRIPOS>BOND
|
|
0 1 2 2
|
|
1 2 3 1
|
|
2 2 20 1
|
|
3 3 4 ar
|
|
4 3 7 ar
|
|
5 4 5 ar
|
|
6 4 12 1
|
|
7 5 6 ar
|
|
8 6 7 ar
|
|
9 6 8 1
|
|
10 8 9 1
|
|
11 8 10 1
|
|
12 8 11 1
|
|
13 12 13 1
|
|
14 13 14 ar
|
|
15 13 19 ar
|
|
16 14 15 ar
|
|
17 15 16 1
|
|
18 15 17 ar
|
|
19 17 18 ar
|
|
20 18 19 ar
|
|
21 20 21 1
|
|
22 21 22 ar
|
|
23 21 30 ar
|
|
24 22 23 ar
|
|
25 23 24 1
|
|
26 23 28 ar
|
|
27 24 25 2
|
|
28 24 26 1
|
|
29 26 27 1
|
|
30 28 29 ar
|
|
31 28 31 1
|
|
32 29 30 ar
|
|
33 31 32 1
|
|
34 31 36 1
|
|
35 32 33 1
|
|
36 33 34 1
|
|
37 34 35 1
|
|
38 35 36 1
|
|
|
|
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD01567969
|
|
33 37 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
37 N 52.879 30.253 22.622 N.ar 0.000
|
|
38 N 55.868 31.211 19.159 N.4 0.000
|
|
39 N 57.987 32.968 19.994 N.am 0.000
|
|
40 C 53.218 30.563 21.313 C.ar 0.000
|
|
41 C 53.583 29.230 23.359 C.ar 0.000
|
|
42 C 54.610 28.518 22.747 C.ar 0.000
|
|
43 C 55.276 27.521 23.455 C.ar 0.000
|
|
44 C 54.901 27.187 24.747 C.ar 0.000
|
|
45 C 53.895 27.917 25.361 C.ar 0.000
|
|
46 C 53.222 28.952 24.683 C.ar 0.000
|
|
47 C 52.108 29.687 25.391 C.3 0.000
|
|
48 C 51.921 31.057 24.783 C.3 0.000
|
|
49 C 51.796 30.931 23.259 C.3 0.000
|
|
50 C 54.993 28.844 21.358 C.ar 0.000
|
|
51 C 54.353 29.787 20.687 C.ar 0.000
|
|
52 C 54.724 30.183 19.277 C.3 0.000
|
|
53 C 55.562 32.469 19.911 C.3 0.000
|
|
54 C 56.649 33.508 19.669 C.3 0.000
|
|
55 C 58.817 33.698 20.826 C.2 0.000
|
|
56 C 60.245 33.288 20.976 C.ar 0.000
|
|
57 C 60.789 33.016 22.238 C.ar 0.000
|
|
58 C 62.123 32.659 22.331 C.ar 0.000
|
|
59 C 62.974 32.562 21.203 C.ar 0.000
|
|
60 C 62.380 32.885 19.977 C.ar 0.000
|
|
61 C 61.064 33.252 19.832 C.ar 0.000
|
|
62 C 64.439 32.153 21.311 C.3 0.000
|
|
63 C 64.851 31.626 22.705 C.3 0.000
|
|
64 C 64.757 31.044 20.285 C.3 0.000
|
|
65 C 65.352 33.370 21.013 C.3 0.000
|
|
66 C 58.319 31.700 19.330 C.3 0.000
|
|
67 C 57.226 30.642 19.557 C.3 0.000
|
|
68 O 52.617 31.383 20.612 O.2 0.000
|
|
69 O 58.500 34.687 21.472 O.2 0.000
|
|
@<TRIPOS>BOND
|
|
0 32 4 2
|
|
1 4 1 1
|
|
2 4 15 1
|
|
3 1 5 1
|
|
4 1 13 1
|
|
5 5 6 ar
|
|
6 5 10 ar
|
|
7 6 7 ar
|
|
8 6 14 1
|
|
9 7 8 ar
|
|
10 8 9 ar
|
|
11 9 10 ar
|
|
12 10 11 1
|
|
13 11 12 1
|
|
14 12 13 1
|
|
15 14 15 2
|
|
16 15 16 1
|
|
17 16 2 1
|
|
18 2 17 1
|
|
19 2 31 1
|
|
20 17 18 1
|
|
21 18 3 1
|
|
22 3 19 1
|
|
23 3 30 1
|
|
24 19 33 2
|
|
25 19 20 1
|
|
26 20 21 ar
|
|
27 20 25 ar
|
|
28 21 22 ar
|
|
29 22 23 ar
|
|
30 23 24 ar
|
|
31 23 26 1
|
|
32 24 25 ar
|
|
33 26 27 1
|
|
34 26 28 1
|
|
35 26 29 1
|
|
36 30 31 1
|
|
|
|
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD00023789
|
|
33 36 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
70 N 64.998 31.972 21.967 N.am 0.000
|
|
71 N 62.968 32.356 20.843 N.am 0.000
|
|
72 N 53.720 30.032 21.791 N.am 0.000
|
|
73 N 51.839 30.145 23.208 N.am 0.000
|
|
74 C 64.054 31.556 21.006 C.2 0.000
|
|
75 C 66.351 31.438 21.906 C.3 0.000
|
|
76 C 66.794 30.887 23.262 C.3 0.000
|
|
77 C 66.605 31.863 24.392 C.3 0.000
|
|
78 C 66.999 31.273 25.738 C.3 0.000
|
|
79 C 65.185 32.381 24.398 C.3 0.000
|
|
80 C 64.722 32.940 23.048 C.3 0.000
|
|
81 C 61.732 32.078 20.173 C.ar 0.000
|
|
82 C 61.023 33.122 19.599 C.ar 0.000
|
|
83 C 59.825 32.933 18.951 C.ar 0.000
|
|
84 C 59.273 31.624 18.854 C.ar 0.000
|
|
85 C 59.986 30.586 19.427 C.ar 0.000
|
|
86 C 61.179 30.784 20.091 C.ar 0.000
|
|
87 C 57.957 31.405 18.142 C.3 0.000
|
|
88 C 56.821 31.045 19.087 C.ar 0.000
|
|
89 C 56.648 29.742 19.553 C.ar 0.000
|
|
90 C 55.608 29.438 20.448 C.ar 0.000
|
|
91 C 54.740 30.417 20.870 C.ar 0.000
|
|
92 C 52.562 30.694 22.144 C.2 0.000
|
|
93 C 50.403 30.438 23.338 C.3 0.000
|
|
94 C 50.050 30.989 24.722 C.3 0.000
|
|
95 C 50.542 30.036 25.836 C.3 0.000
|
|
96 C 50.228 30.616 27.191 C.3 0.000
|
|
97 C 52.045 29.759 25.660 C.3 0.000
|
|
98 C 52.381 29.256 24.256 C.3 0.000
|
|
99 C 54.888 31.727 20.436 C.ar 0.000
|
|
100 C 55.944 32.037 19.545 C.ar 0.000
|
|
101 O 64.233 30.520 20.358 O.2 0.000
|
|
102 O 52.195 31.695 21.565 O.2 0.000
|
|
@<TRIPOS>BOND
|
|
0 32 5 2
|
|
1 5 1 1
|
|
2 5 2 1
|
|
3 1 6 1
|
|
4 1 11 1
|
|
5 6 7 1
|
|
6 7 8 1
|
|
7 8 9 1
|
|
8 8 10 1
|
|
9 10 11 1
|
|
10 2 12 1
|
|
11 12 13 ar
|
|
12 12 17 ar
|
|
13 13 14 ar
|
|
14 14 15 ar
|
|
15 15 16 ar
|
|
16 15 18 1
|
|
17 16 17 ar
|
|
18 18 19 1
|
|
19 19 20 ar
|
|
20 19 31 ar
|
|
21 20 21 ar
|
|
22 21 22 ar
|
|
23 22 3 1
|
|
24 22 30 ar
|
|
25 3 23 1
|
|
26 23 33 2
|
|
27 23 4 1
|
|
28 4 24 1
|
|
29 4 29 1
|
|
30 24 25 1
|
|
31 25 26 1
|
|
32 26 27 1
|
|
33 26 28 1
|
|
34 28 29 1
|
|
35 30 31 ar
|
|
|
|
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD02579443
|
|
34 38 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
103 N 54.646 32.037 19.504 N.am 0.000
|
|
104 N 58.025 30.507 18.511 N.am 0.000
|
|
105 N 53.548 34.026 18.872 N.am 0.000
|
|
106 N 49.408 35.000 18.111 N.4 0.000
|
|
107 C 53.493 32.806 19.529 C.2 0.000
|
|
108 C 54.978 30.845 20.214 C.ar 0.000
|
|
109 C 54.347 30.506 21.437 C.ar 0.000
|
|
110 C 54.724 29.316 22.111 C.ar 0.000
|
|
111 C 55.693 28.477 21.585 C.ar 0.000
|
|
112 C 56.320 28.812 20.411 C.ar 0.000
|
|
113 C 55.946 29.958 19.722 C.ar 0.000
|
|
114 C 56.660 30.250 18.447 C.2 0.000
|
|
115 C 58.763 30.802 17.283 C.3 0.000
|
|
116 C 59.582 32.093 17.427 C.3 0.000
|
|
117 C 60.438 32.031 18.665 C.ar 0.000
|
|
118 C 61.581 32.846 18.734 C.ar 0.000
|
|
119 C 62.392 32.830 19.878 C.ar 0.000
|
|
120 C 62.043 32.036 20.954 C.ar 0.000
|
|
121 C 60.898 31.264 20.900 C.ar 0.000
|
|
122 C 60.086 31.270 19.760 C.ar 0.000
|
|
123 C 58.843 30.387 19.722 C.3 0.000
|
|
124 C 54.802 34.722 18.637 C.3 0.000
|
|
125 C 55.066 36.085 19.207 C.3 0.000
|
|
126 C 55.824 34.939 19.760 C.3 0.000
|
|
127 C 52.331 34.706 18.414 C.3 0.000
|
|
128 C 51.514 33.828 17.422 C.3 0.000
|
|
129 C 50.263 34.592 16.904 C.3 0.000
|
|
130 C 48.105 35.653 17.690 C.3 0.000
|
|
131 C 47.042 34.610 17.399 C.3 0.000
|
|
132 C 45.904 35.212 16.571 C.3 0.000
|
|
133 C 50.190 35.910 19.032 C.3 0.000
|
|
134 C 51.428 35.208 19.567 C.3 0.000
|
|
135 O 52.466 32.415 20.136 O.2 0.000
|
|
136 O 55.998 30.209 17.421 O.2 0.000
|
|
@<TRIPOS>BOND
|
|
0 33 5 2
|
|
1 5 1 1
|
|
2 5 3 1
|
|
3 1 6 1
|
|
4 6 7 ar
|
|
5 6 11 ar
|
|
6 7 8 ar
|
|
7 8 9 ar
|
|
8 9 10 ar
|
|
9 10 11 ar
|
|
10 11 12 1
|
|
11 12 34 2
|
|
12 12 2 1
|
|
13 2 13 1
|
|
14 2 21 1
|
|
15 13 14 1
|
|
16 14 15 1
|
|
17 15 16 ar
|
|
18 15 20 ar
|
|
19 16 17 ar
|
|
20 17 18 ar
|
|
21 18 19 ar
|
|
22 19 20 ar
|
|
23 20 21 1
|
|
24 3 22 1
|
|
25 3 25 1
|
|
26 22 23 1
|
|
27 22 24 1
|
|
28 23 24 1
|
|
29 25 26 1
|
|
30 25 32 1
|
|
31 26 27 1
|
|
32 27 4 1
|
|
33 4 28 1
|
|
34 4 31 1
|
|
35 28 29 1
|
|
36 29 30 1
|
|
37 31 32 1
|
|
|
|
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD02579410
|
|
32 35 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
137 N 54.506 29.621 20.853 N.am 0.000
|
|
138 N 59.161 32.583 17.384 N.am 0.000
|
|
139 N 63.021 32.524 17.887 N.4 0.000
|
|
140 C 58.055 33.092 18.070 C.2 0.000
|
|
141 C 57.108 32.177 18.784 C.ar 0.000
|
|
142 C 57.597 31.126 19.514 C.ar 0.000
|
|
143 C 56.711 30.272 20.201 C.ar 0.000
|
|
144 C 55.319 30.534 20.143 C.ar 0.000
|
|
145 C 54.846 31.652 19.432 C.ar 0.000
|
|
146 C 55.731 32.482 18.750 C.ar 0.000
|
|
147 C 53.208 29.840 21.349 C.2 0.000
|
|
148 C 52.673 28.619 22.067 C.3 0.000
|
|
149 C 53.288 28.408 23.440 C.ar 0.000
|
|
150 C 52.825 29.083 24.559 C.ar 0.000
|
|
151 C 53.392 28.889 25.786 C.ar 0.000
|
|
152 C 54.470 28.001 25.927 C.ar 0.000
|
|
153 C 54.940 27.280 24.847 C.ar 0.000
|
|
154 C 54.382 27.492 23.595 C.ar 0.000
|
|
155 C 60.305 33.513 17.160 C.3 0.000
|
|
156 C 60.996 33.840 18.487 C.3 0.000
|
|
157 C 61.966 32.756 18.951 C.3 0.000
|
|
158 C 62.368 32.106 16.558 C.3 0.000
|
|
159 C 61.340 33.134 16.110 C.3 0.000
|
|
160 C 64.086 31.538 18.353 C.3 0.000
|
|
161 C 65.238 32.238 19.059 C.3 0.000
|
|
162 C 66.130 31.251 19.785 C.3 0.000
|
|
163 C 59.274 31.201 17.004 C.3 0.000
|
|
164 C 58.081 30.372 16.479 C.3 0.000
|
|
165 C 59.212 30.715 15.560 C.3 0.000
|
|
166 O 57.771 34.320 18.156 O.2 0.000
|
|
167 O 52.562 30.875 21.194 O.2 0.000
|
|
168 Cl 55.172 27.774 27.502 Cl 0.000
|
|
@<TRIPOS>BOND
|
|
0 30 4 2
|
|
1 4 5 1
|
|
2 4 2 1
|
|
3 5 6 ar
|
|
4 5 10 ar
|
|
5 6 7 ar
|
|
6 7 8 ar
|
|
7 8 9 ar
|
|
8 8 1 1
|
|
9 9 10 ar
|
|
10 1 11 1
|
|
11 11 31 2
|
|
12 11 12 1
|
|
13 12 13 1
|
|
14 13 14 ar
|
|
15 13 18 ar
|
|
16 14 15 ar
|
|
17 15 16 ar
|
|
18 16 32 1
|
|
19 16 17 ar
|
|
20 17 18 ar
|
|
21 2 19 1
|
|
22 2 27 1
|
|
23 19 20 1
|
|
24 19 23 1
|
|
25 20 21 1
|
|
26 21 3 1
|
|
27 3 22 1
|
|
28 3 24 1
|
|
29 22 23 1
|
|
30 24 25 1
|
|
31 25 26 1
|
|
32 27 28 1
|
|
33 27 29 1
|
|
34 28 29 1
|
|
|
|
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD02579135
|
|
34 36 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
169 N 54.449 28.324 23.357 N.ar 0.000
|
|
170 N 54.280 30.391 20.561 N.ar 0.000
|
|
171 N 55.605 28.759 21.270 N.ar 0.000
|
|
172 N 56.176 29.836 19.178 N.2 0.000
|
|
173 N 59.731 30.917 18.989 N.4 0.000
|
|
174 N 52.555 29.757 23.766 N.ar 0.000
|
|
175 C 53.389 28.682 24.197 C.ar 0.000
|
|
176 C 55.361 27.240 23.765 C.3 0.000
|
|
177 C 54.627 29.003 22.184 C.ar 0.000
|
|
178 C 53.825 29.986 21.780 C.ar 0.000
|
|
179 C 55.410 29.643 20.293 C.ar 0.000
|
|
180 C 57.586 29.555 19.174 C.3 0.000
|
|
181 C 58.400 30.745 19.734 C.3 0.000
|
|
182 C 60.749 31.657 19.843 C.3 0.000
|
|
183 C 61.544 30.721 20.681 C.3 0.000
|
|
184 C 59.546 31.545 17.630 C.3 0.000
|
|
185 C 58.923 32.954 17.756 C.3 0.000
|
|
186 C 53.726 31.462 19.706 C.3 0.000
|
|
187 C 54.237 32.852 20.136 C.3 0.000
|
|
188 C 53.197 33.965 19.891 C.3 0.000
|
|
189 C 51.457 34.136 18.236 C.ar 0.000
|
|
190 C 50.971 33.508 17.094 C.ar 0.000
|
|
191 C 49.631 33.678 16.697 C.ar 0.000
|
|
192 C 48.779 34.447 17.448 C.ar 0.000
|
|
193 C 46.549 35.359 17.724 C.3 0.000
|
|
194 C 49.238 35.075 18.618 C.ar 0.000
|
|
195 C 50.565 34.913 19.014 C.ar 0.000
|
|
196 C 52.699 30.471 22.562 C.ar 0.000
|
|
197 C 51.403 30.140 24.604 C.3 0.000
|
|
198 O 53.165 28.144 25.261 O.2 0.000
|
|
199 O 55.419 33.156 19.373 O.3 0.000
|
|
200 O 52.811 33.928 18.512 O.3 0.000
|
|
201 O 47.474 34.515 16.991 O.3 0.000
|
|
202 O 51.977 31.385 22.223 O.2 0.000
|
|
@<TRIPOS>BOND
|
|
0 30 7 2
|
|
1 7 1 1
|
|
2 7 6 1
|
|
3 1 8 1
|
|
4 1 9 1
|
|
5 9 10 ar
|
|
6 9 3 ar
|
|
7 10 2 ar
|
|
8 10 28 1
|
|
9 2 11 ar
|
|
10 2 18 1
|
|
11 11 3 ar
|
|
12 11 4 1
|
|
13 4 12 1
|
|
14 12 13 1
|
|
15 13 5 1
|
|
16 5 14 1
|
|
17 5 16 1
|
|
18 14 15 1
|
|
19 16 17 1
|
|
20 18 19 1
|
|
21 19 31 1
|
|
22 19 20 1
|
|
23 20 32 1
|
|
24 32 21 1
|
|
25 21 22 ar
|
|
26 21 27 ar
|
|
27 22 23 ar
|
|
28 23 24 ar
|
|
29 24 33 1
|
|
30 24 26 ar
|
|
31 33 25 1
|
|
32 26 27 ar
|
|
33 28 34 2
|
|
34 28 6 1
|
|
35 6 29 1
|
|
|
|
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD02681468
|
|
34 38 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
203 N 54.262 31.510 20.265 N.4 0.000
|
|
204 N 55.934 33.458 18.937 N.am 0.000
|
|
205 N 52.686 29.774 23.270 N.am 0.000
|
|
206 C 52.763 30.550 22.079 C.2 0.000
|
|
207 C 53.944 30.292 21.116 C.3 0.000
|
|
208 C 55.047 31.163 19.037 C.3 0.000
|
|
209 C 55.321 32.362 18.164 C.3 0.000
|
|
210 C 55.188 33.811 20.149 C.3 0.000
|
|
211 C 54.957 32.625 21.063 C.3 0.000
|
|
212 C 57.094 34.167 18.599 C.2 0.000
|
|
213 C 57.689 33.900 17.199 C.3 0.000
|
|
214 C 58.821 34.871 16.933 C.3 0.000
|
|
215 C 59.532 33.366 15.295 C.ar 0.000
|
|
216 C 60.298 33.054 14.194 C.ar 0.000
|
|
217 C 60.596 31.737 13.876 C.ar 0.000
|
|
218 C 60.114 30.715 14.667 C.ar 0.000
|
|
219 C 59.312 30.982 15.788 C.ar 0.000
|
|
220 C 59.021 32.310 16.091 C.ar 0.000
|
|
221 C 51.653 30.180 24.241 C.3 0.000
|
|
222 C 50.236 29.969 23.696 C.3 0.000
|
|
223 C 49.164 30.274 24.759 C.3 0.000
|
|
224 C 49.360 31.674 25.367 C.3 0.000
|
|
225 C 50.740 31.889 25.872 C.3 0.000
|
|
226 C 51.826 31.604 24.849 C.3 0.000
|
|
227 C 53.532 28.654 23.491 C.ar 0.000
|
|
228 C 53.731 27.659 22.517 C.ar 0.000
|
|
229 C 54.519 26.572 22.743 C.ar 0.000
|
|
230 C 55.191 26.406 23.934 C.ar 0.000
|
|
231 C 55.009 27.367 24.948 C.ar 0.000
|
|
232 C 54.202 28.463 24.735 C.ar 0.000
|
|
233 O 51.981 31.437 21.803 O.2 0.000
|
|
234 O 57.658 34.906 19.352 O.2 0.000
|
|
235 O 59.333 34.694 15.597 O.3 0.000
|
|
236 O 58.220 32.558 17.223 O.3 0.000
|
|
@<TRIPOS>BOND
|
|
0 31 4 2
|
|
1 4 5 1
|
|
2 4 3 1
|
|
3 5 1 1
|
|
4 1 6 1
|
|
5 1 9 1
|
|
6 6 7 1
|
|
7 7 2 1
|
|
8 2 8 1
|
|
9 2 10 1
|
|
10 8 9 1
|
|
11 10 32 2
|
|
12 10 11 1
|
|
13 11 12 1
|
|
14 11 34 1
|
|
15 12 33 1
|
|
16 33 13 1
|
|
17 13 14 ar
|
|
18 13 18 ar
|
|
19 14 15 ar
|
|
20 15 16 ar
|
|
21 16 17 ar
|
|
22 17 18 ar
|
|
23 18 34 1
|
|
24 3 19 1
|
|
25 3 25 1
|
|
26 19 20 1
|
|
27 19 24 1
|
|
28 20 21 1
|
|
29 21 22 1
|
|
30 22 23 1
|
|
31 23 24 1
|
|
32 25 26 ar
|
|
33 25 30 ar
|
|
34 26 27 ar
|
|
35 27 28 ar
|
|
36 28 29 ar
|
|
37 29 30 ar
|
|
|
|
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD00141070
|
|
36 39 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
237 N 52.873 32.572 20.651 N.2 0.000
|
|
238 N 51.807 34.012 18.496 N.4 0.000
|
|
239 N 49.296 35.244 17.801 N.2 0.000
|
|
240 C 52.412 31.451 22.587 C.2 0.000
|
|
241 C 52.806 30.312 23.480 C.ar 0.000
|
|
242 C 53.727 29.353 23.010 C.ar 0.000
|
|
243 C 54.094 28.294 23.762 C.ar 0.000
|
|
244 C 55.109 27.293 23.231 C.3 0.000
|
|
245 C 53.617 28.189 25.085 C.ar 0.000
|
|
246 C 52.735 29.113 25.590 C.ar 0.000
|
|
247 C 52.322 30.201 24.800 C.ar 0.000
|
|
248 C 53.664 32.737 19.648 C.2 0.000
|
|
249 C 53.327 33.804 18.630 C.3 0.000
|
|
250 C 51.385 34.106 17.038 C.3 0.000
|
|
251 C 49.870 34.164 16.928 C.3 0.000
|
|
252 C 49.764 35.263 19.191 C.3 0.000
|
|
253 C 51.290 35.206 19.257 C.3 0.000
|
|
254 C 48.012 35.785 17.512 C.ar 0.000
|
|
255 C 46.994 35.050 16.909 C.ar 0.000
|
|
256 C 45.753 35.557 16.631 C.ar 0.000
|
|
257 C 45.457 36.869 16.953 C.ar 0.000
|
|
258 C 46.449 37.667 17.577 C.ar 0.000
|
|
259 C 47.683 37.115 17.854 C.ar 0.000
|
|
260 C 43.853 38.656 16.878 C.3 0.000
|
|
261 C 54.930 31.941 19.421 C.ar 0.000
|
|
262 C 54.912 30.559 19.547 C.ar 0.000
|
|
263 C 56.086 29.858 19.340 C.ar 0.000
|
|
264 C 57.288 30.556 19.042 C.ar 0.000
|
|
265 C 57.292 31.935 18.966 C.ar 0.000
|
|
266 C 56.105 32.653 19.150 C.ar 0.000
|
|
267 O 51.485 32.190 22.831 O.2 0.000
|
|
268 O 53.246 31.520 21.480 O.3 0.000
|
|
269 O 44.141 37.294 16.625 O.3 0.000
|
|
270 F 56.019 27.884 22.382 F 0.000
|
|
271 F 55.847 26.733 24.212 F 0.000
|
|
272 F 54.551 26.283 22.519 F 0.000
|
|
@<TRIPOS>BOND
|
|
0 31 4 2
|
|
1 4 5 1
|
|
2 4 32 1
|
|
3 5 6 ar
|
|
4 5 11 ar
|
|
5 6 7 ar
|
|
6 7 8 1
|
|
7 7 9 ar
|
|
8 8 34 1
|
|
9 8 35 1
|
|
10 8 36 1
|
|
11 9 10 ar
|
|
12 10 11 ar
|
|
13 32 1 1
|
|
14 1 12 2
|
|
15 12 13 1
|
|
16 12 25 1
|
|
17 13 2 1
|
|
18 2 14 1
|
|
19 2 17 1
|
|
20 14 15 1
|
|
21 15 3 1
|
|
22 3 16 1
|
|
23 3 18 1
|
|
24 16 17 1
|
|
25 18 19 ar
|
|
26 18 23 ar
|
|
27 19 20 ar
|
|
28 20 21 ar
|
|
29 21 22 ar
|
|
30 21 33 1
|
|
31 22 23 ar
|
|
32 33 24 1
|
|
33 25 26 ar
|
|
34 25 30 ar
|
|
35 26 27 ar
|
|
36 27 28 ar
|
|
37 28 29 ar
|
|
38 29 30 ar
|
|
|
|
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD02983625
|
|
34 38 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
273 N 54.557 28.715 22.588 N.ar 0.000
|
|
274 N 52.526 29.979 22.811 N.ar 0.000
|
|
275 N 54.742 31.132 20.081 N.ar 0.000
|
|
276 N 56.039 29.498 20.769 N.ar 0.000
|
|
277 N 56.891 30.872 19.018 N.2 0.000
|
|
278 N 58.779 31.608 17.025 N.2 0.000
|
|
279 C 53.348 28.904 23.239 C.ar 0.000
|
|
280 C 55.472 27.589 22.938 C.3 0.000
|
|
281 C 54.893 29.558 21.529 C.ar 0.000
|
|
282 C 54.097 30.582 21.153 C.ar 0.000
|
|
283 C 52.878 30.907 21.822 C.ar 0.000
|
|
284 C 51.277 30.162 23.542 C.3 0.000
|
|
285 C 54.166 32.136 19.151 C.3 0.000
|
|
286 C 54.070 33.545 19.691 C.3 0.000
|
|
287 C 52.886 34.395 19.185 C.3 0.000
|
|
288 C 52.736 34.434 17.701 C.ar 0.000
|
|
289 C 53.723 35.015 16.854 C.ar 0.000
|
|
290 C 53.572 35.021 15.483 C.ar 0.000
|
|
291 C 52.401 34.445 14.897 C.ar 0.000
|
|
292 C 51.480 33.856 15.712 C.ar 0.000
|
|
293 C 51.616 33.838 17.096 C.ar 0.000
|
|
294 C 55.956 30.512 19.960 C.ar 0.000
|
|
295 C 57.707 29.825 18.389 C.3 0.000
|
|
296 C 58.184 30.234 17.002 C.3 0.000
|
|
297 C 57.993 32.652 17.708 C.3 0.000
|
|
298 C 57.548 32.166 19.113 C.3 0.000
|
|
299 C 59.669 31.987 15.951 C.ar 0.000
|
|
300 C 59.663 31.342 14.714 C.ar 0.000
|
|
301 C 60.542 31.729 13.703 C.ar 0.000
|
|
302 C 61.445 32.765 13.902 C.ar 0.000
|
|
303 C 61.451 33.429 15.116 C.ar 0.000
|
|
304 C 60.575 33.034 16.145 C.ar 0.000
|
|
305 O 52.998 28.154 24.164 O.2 0.000
|
|
306 O 52.186 31.874 21.554 O.2 0.000
|
|
@<TRIPOS>BOND
|
|
0 33 7 2
|
|
1 7 1 1
|
|
2 7 2 1
|
|
3 1 8 1
|
|
4 1 9 1
|
|
5 9 10 ar
|
|
6 9 4 ar
|
|
7 10 11 1
|
|
8 10 3 ar
|
|
9 11 34 2
|
|
10 11 2 1
|
|
11 2 12 1
|
|
12 3 13 1
|
|
13 3 22 ar
|
|
14 13 14 1
|
|
15 14 15 1
|
|
16 15 16 1
|
|
17 16 17 ar
|
|
18 16 21 ar
|
|
19 17 18 ar
|
|
20 18 19 ar
|
|
21 19 20 ar
|
|
22 20 21 ar
|
|
23 22 4 ar
|
|
24 22 5 1
|
|
25 5 23 1
|
|
26 5 26 1
|
|
27 23 24 1
|
|
28 24 6 1
|
|
29 6 25 1
|
|
30 6 27 1
|
|
31 25 26 1
|
|
32 27 28 ar
|
|
33 27 32 ar
|
|
34 28 29 ar
|
|
35 29 30 ar
|
|
36 30 31 ar
|
|
37 31 32 ar
|
|
|
|
# created with PyMOL
|
|
@<TRIPOS>MOLECULE
|
|
MFCD00115818
|
|
31 33 0 0 0
|
|
PROTEIN
|
|
USER_CHARGES
|
|
@<TRIPOS>ATOM
|
|
307 N 53.894 30.150 20.565 N.am 0.000
|
|
308 N 59.429 31.495 17.487 N.am 0.000
|
|
309 N 62.119 31.975 18.791 N.4 0.000
|
|
310 C 53.030 30.780 21.479 C.2 0.000
|
|
311 C 54.964 30.748 19.843 C.ar 0.000
|
|
312 C 55.886 29.864 19.246 C.ar 0.000
|
|
313 C 56.979 30.343 18.531 C.ar 0.000
|
|
314 C 57.140 31.697 18.365 C.ar 0.000
|
|
315 C 56.250 32.618 18.910 C.ar 0.000
|
|
316 C 55.150 32.131 19.660 C.ar 0.000
|
|
317 C 58.285 32.283 17.571 C.2 0.000
|
|
318 C 60.627 31.937 16.763 C.3 0.000
|
|
319 C 61.532 32.790 17.646 C.3 0.000
|
|
320 C 63.592 32.332 19.064 C.3 0.000
|
|
321 C 64.513 31.626 18.102 C.3 0.000
|
|
322 C 61.280 32.085 20.045 C.3 0.000
|
|
323 C 61.312 30.757 20.816 C.3 0.000
|
|
324 C 52.484 29.815 22.528 C.3 0.000
|
|
325 C 53.630 29.178 23.342 C.3 0.000
|
|
326 C 53.212 28.703 24.713 C.3 0.000
|
|
327 C 54.301 27.741 25.157 C.3 0.000
|
|
328 C 54.924 27.218 23.896 C.3 0.000
|
|
329 C 54.196 27.902 22.753 C.3 0.000
|
|
330 C 51.445 30.472 23.390 C.ar 0.000
|
|
331 C 51.769 31.595 24.180 C.ar 0.000
|
|
332 C 50.818 32.218 24.944 C.ar 0.000
|
|
333 C 49.528 31.740 24.966 C.ar 0.000
|
|
334 C 49.166 30.656 24.208 C.ar 0.000
|
|
335 C 50.132 29.999 23.404 C.ar 0.000
|
|
336 O 52.691 31.955 21.461 O.2 0.000
|
|
337 O 58.178 33.405 17.063 O.2 0.000
|
|
@<TRIPOS>BOND
|
|
0 30 4 2
|
|
1 4 1 1
|
|
2 4 18 1
|
|
3 1 5 1
|
|
4 5 6 ar
|
|
5 5 10 ar
|
|
6 6 7 ar
|
|
7 7 8 ar
|
|
8 8 9 ar
|
|
9 8 11 1
|
|
10 9 10 ar
|
|
11 11 31 2
|
|
12 11 2 1
|
|
13 2 12 1
|
|
14 12 13 1
|
|
15 13 3 1
|
|
16 3 14 1
|
|
17 3 16 1
|
|
18 14 15 1
|
|
19 16 17 1
|
|
20 18 19 1
|
|
21 18 24 1
|
|
22 19 20 1
|
|
23 19 23 1
|
|
24 20 21 1
|
|
25 21 22 1
|
|
26 22 23 1
|
|
27 24 25 ar
|
|
28 24 29 ar
|
|
29 25 26 ar
|
|
30 26 27 ar
|
|
31 27 28 ar
|
|
32 28 29 ar
|
|
|