659 lines
5.9 KiB
Plaintext
659 lines
5.9 KiB
Plaintext
#Made with create_mol.py
|
|
|
|
100 atoms
|
|
342 bonds
|
|
|
|
Coords
|
|
#ID x y z
|
|
1 -4 -4 0
|
|
2 -3 -4 0
|
|
3 -2 -4 0
|
|
4 -1 -4 0
|
|
5 0 -4 0
|
|
6 1 -4 0
|
|
7 2 -4 0
|
|
8 3 -4 0
|
|
9 4 -4 0
|
|
10 5 -4 0
|
|
11 -4 -3 0
|
|
12 -3 -3 0
|
|
13 -2 -3 0
|
|
14 -1 -3 0
|
|
15 0 -3 0
|
|
16 1 -3 0
|
|
17 2 -3 0
|
|
18 3 -3 0
|
|
19 4 -3 0
|
|
20 5 -3 0
|
|
21 -4 -2 0
|
|
22 -3 -2 0
|
|
23 -2 -2 0
|
|
24 -1 -2 0
|
|
25 0 -2 0
|
|
26 1 -2 0
|
|
27 2 -2 0
|
|
28 3 -2 0
|
|
29 4 -2 0
|
|
30 5 -2 0
|
|
31 -4 -1 0
|
|
32 -3 -1 0
|
|
33 -2 -1 0
|
|
34 -1 -1 0
|
|
35 0 -1 0
|
|
36 1 -1 0
|
|
37 2 -1 0
|
|
38 3 -1 0
|
|
39 4 -1 0
|
|
40 5 -1 0
|
|
41 -4 0 0
|
|
42 -3 0 0
|
|
43 -2 0 0
|
|
44 -1 0 0
|
|
45 0 0 0
|
|
46 1 0 0
|
|
47 2 0 0
|
|
48 3 0 0
|
|
49 4 0 0
|
|
50 5 0 0
|
|
51 -4 1 0
|
|
52 -3 1 0
|
|
53 -2 1 0
|
|
54 -1 1 0
|
|
55 0 1 0
|
|
56 1 1 0
|
|
57 2 1 0
|
|
58 3 1 0
|
|
59 4 1 0
|
|
60 5 1 0
|
|
61 -4 2 0
|
|
62 -3 2 0
|
|
63 -2 2 0
|
|
64 -1 2 0
|
|
65 0 2 0
|
|
66 1 2 0
|
|
67 2 2 0
|
|
68 3 2 0
|
|
69 4 2 0
|
|
70 5 2 0
|
|
71 -4 3 0
|
|
72 -3 3 0
|
|
73 -2 3 0
|
|
74 -1 3 0
|
|
75 0 3 0
|
|
76 1 3 0
|
|
77 2 3 0
|
|
78 3 3 0
|
|
79 4 3 0
|
|
80 5 3 0
|
|
81 -4 4 0
|
|
82 -3 4 0
|
|
83 -2 4 0
|
|
84 -1 4 0
|
|
85 0 4 0
|
|
86 1 4 0
|
|
87 2 4 0
|
|
88 3 4 0
|
|
89 4 4 0
|
|
90 5 4 0
|
|
91 -4 5 0
|
|
92 -3 5 0
|
|
93 -2 5 0
|
|
94 -1 5 0
|
|
95 0 5 0
|
|
96 1 5 0
|
|
97 2 5 0
|
|
98 3 5 0
|
|
99 4 5 0
|
|
100 5 5 0
|
|
|
|
Types
|
|
#ID type
|
|
1 1
|
|
2 1
|
|
3 1
|
|
4 1
|
|
5 1
|
|
6 1
|
|
7 1
|
|
8 1
|
|
9 1
|
|
10 1
|
|
11 1
|
|
12 1
|
|
13 1
|
|
14 1
|
|
15 1
|
|
16 1
|
|
17 1
|
|
18 1
|
|
19 1
|
|
20 1
|
|
21 1
|
|
22 1
|
|
23 1
|
|
24 1
|
|
25 1
|
|
26 1
|
|
27 1
|
|
28 1
|
|
29 1
|
|
30 1
|
|
31 1
|
|
32 1
|
|
33 1
|
|
34 1
|
|
35 1
|
|
36 1
|
|
37 1
|
|
38 1
|
|
39 1
|
|
40 1
|
|
41 1
|
|
42 1
|
|
43 1
|
|
44 1
|
|
45 1
|
|
46 1
|
|
47 1
|
|
48 1
|
|
49 1
|
|
50 1
|
|
51 1
|
|
52 1
|
|
53 1
|
|
54 1
|
|
55 1
|
|
56 1
|
|
57 1
|
|
58 1
|
|
59 1
|
|
60 1
|
|
61 1
|
|
62 1
|
|
63 1
|
|
64 1
|
|
65 1
|
|
66 1
|
|
67 1
|
|
68 1
|
|
69 1
|
|
70 1
|
|
71 1
|
|
72 1
|
|
73 1
|
|
74 1
|
|
75 1
|
|
76 1
|
|
77 1
|
|
78 1
|
|
79 1
|
|
80 1
|
|
81 1
|
|
82 1
|
|
83 1
|
|
84 1
|
|
85 1
|
|
86 1
|
|
87 1
|
|
88 1
|
|
89 1
|
|
90 1
|
|
91 1
|
|
92 1
|
|
93 1
|
|
94 1
|
|
95 1
|
|
96 1
|
|
97 1
|
|
98 1
|
|
99 1
|
|
100 1
|
|
|
|
Masses
|
|
#ID mass
|
|
1 1
|
|
2 1
|
|
3 1
|
|
4 1
|
|
5 1
|
|
6 1
|
|
7 1
|
|
8 1
|
|
9 1
|
|
10 1
|
|
11 1
|
|
12 1
|
|
13 1
|
|
14 1
|
|
15 1
|
|
16 1
|
|
17 1
|
|
18 1
|
|
19 1
|
|
20 1
|
|
21 1
|
|
22 1
|
|
23 1
|
|
24 1
|
|
25 1
|
|
26 1
|
|
27 1
|
|
28 1
|
|
29 1
|
|
30 1
|
|
31 1
|
|
32 1
|
|
33 1
|
|
34 1
|
|
35 1
|
|
36 1
|
|
37 1
|
|
38 1
|
|
39 1
|
|
40 1
|
|
41 1
|
|
42 1
|
|
43 1
|
|
44 1
|
|
45 1
|
|
46 1
|
|
47 1
|
|
48 1
|
|
49 1
|
|
50 1
|
|
51 1
|
|
52 1
|
|
53 1
|
|
54 1
|
|
55 1
|
|
56 1
|
|
57 1
|
|
58 1
|
|
59 1
|
|
60 1
|
|
61 1
|
|
62 1
|
|
63 1
|
|
64 1
|
|
65 1
|
|
66 1
|
|
67 1
|
|
68 1
|
|
69 1
|
|
70 1
|
|
71 1
|
|
72 1
|
|
73 1
|
|
74 1
|
|
75 1
|
|
76 1
|
|
77 1
|
|
78 1
|
|
79 1
|
|
80 1
|
|
81 1
|
|
82 1
|
|
83 1
|
|
84 1
|
|
85 1
|
|
86 1
|
|
87 1
|
|
88 1
|
|
89 1
|
|
90 1
|
|
91 1
|
|
92 1
|
|
93 1
|
|
94 1
|
|
95 1
|
|
96 1
|
|
97 1
|
|
98 1
|
|
99 1
|
|
100 1
|
|
|
|
Bonds
|
|
#ID type atom1 atom2
|
|
1 1 1 2
|
|
2 1 1 11
|
|
3 1 1 12
|
|
4 1 2 3
|
|
5 1 2 11
|
|
6 1 2 12
|
|
7 1 2 13
|
|
8 1 3 4
|
|
9 1 3 12
|
|
10 1 3 13
|
|
11 1 3 14
|
|
12 1 4 5
|
|
13 1 4 13
|
|
14 1 4 14
|
|
15 1 4 15
|
|
16 1 5 6
|
|
17 1 5 14
|
|
18 1 5 15
|
|
19 1 5 16
|
|
20 1 6 7
|
|
21 1 6 15
|
|
22 1 6 16
|
|
23 1 6 17
|
|
24 1 7 8
|
|
25 1 7 16
|
|
26 1 7 17
|
|
27 1 7 18
|
|
28 1 8 9
|
|
29 1 8 17
|
|
30 1 8 18
|
|
31 1 8 19
|
|
32 1 9 10
|
|
33 1 9 18
|
|
34 1 9 19
|
|
35 1 9 20
|
|
36 1 10 19
|
|
37 1 10 20
|
|
38 1 11 21
|
|
39 1 11 12
|
|
40 1 11 22
|
|
41 1 12 21
|
|
42 1 12 13
|
|
43 1 12 22
|
|
44 1 12 23
|
|
45 1 13 22
|
|
46 1 13 23
|
|
47 1 13 14
|
|
48 1 13 24
|
|
49 1 14 23
|
|
50 1 14 24
|
|
51 1 14 15
|
|
52 1 14 25
|
|
53 1 15 24
|
|
54 1 15 16
|
|
55 1 15 25
|
|
56 1 15 26
|
|
57 1 16 25
|
|
58 1 16 26
|
|
59 1 16 17
|
|
60 1 16 27
|
|
61 1 17 26
|
|
62 1 17 18
|
|
63 1 17 27
|
|
64 1 17 28
|
|
65 1 18 27
|
|
66 1 18 28
|
|
67 1 18 19
|
|
68 1 18 29
|
|
69 1 19 28
|
|
70 1 19 29
|
|
71 1 19 20
|
|
72 1 19 30
|
|
73 1 20 29
|
|
74 1 20 30
|
|
75 1 21 22
|
|
76 1 21 31
|
|
77 1 21 32
|
|
78 1 22 23
|
|
79 1 22 31
|
|
80 1 22 32
|
|
81 1 22 33
|
|
82 1 23 24
|
|
83 1 23 32
|
|
84 1 23 33
|
|
85 1 23 34
|
|
86 1 24 25
|
|
87 1 24 33
|
|
88 1 24 34
|
|
89 1 24 35
|
|
90 1 25 26
|
|
91 1 25 34
|
|
92 1 25 35
|
|
93 1 25 36
|
|
94 1 26 27
|
|
95 1 26 35
|
|
96 1 26 36
|
|
97 1 26 37
|
|
98 1 27 28
|
|
99 1 27 36
|
|
100 1 27 37
|
|
101 1 27 38
|
|
102 1 28 29
|
|
103 1 28 37
|
|
104 1 28 38
|
|
105 1 28 39
|
|
106 1 29 30
|
|
107 1 29 38
|
|
108 1 29 39
|
|
109 1 29 40
|
|
110 1 30 39
|
|
111 1 30 40
|
|
112 1 31 32
|
|
113 1 31 41
|
|
114 1 31 42
|
|
115 1 32 33
|
|
116 1 32 41
|
|
117 1 32 42
|
|
118 1 32 43
|
|
119 1 33 34
|
|
120 1 33 42
|
|
121 1 33 43
|
|
122 1 33 44
|
|
123 1 34 35
|
|
124 1 34 43
|
|
125 1 34 44
|
|
126 1 34 45
|
|
127 1 35 36
|
|
128 1 35 44
|
|
129 1 35 45
|
|
130 1 35 46
|
|
131 1 36 37
|
|
132 1 36 45
|
|
133 1 36 46
|
|
134 1 36 47
|
|
135 1 37 38
|
|
136 1 37 46
|
|
137 1 37 47
|
|
138 1 37 48
|
|
139 1 38 39
|
|
140 1 38 47
|
|
141 1 38 48
|
|
142 1 38 49
|
|
143 1 39 40
|
|
144 1 39 48
|
|
145 1 39 49
|
|
146 1 39 50
|
|
147 1 40 49
|
|
148 1 40 50
|
|
149 1 41 51
|
|
150 1 41 42
|
|
151 1 41 52
|
|
152 1 42 51
|
|
153 1 42 43
|
|
154 1 42 52
|
|
155 1 42 53
|
|
156 1 43 52
|
|
157 1 43 53
|
|
158 1 43 44
|
|
159 1 43 54
|
|
160 1 44 53
|
|
161 1 44 54
|
|
162 1 44 45
|
|
163 1 44 55
|
|
164 1 45 54
|
|
165 1 45 46
|
|
166 1 45 55
|
|
167 1 45 56
|
|
168 1 46 55
|
|
169 1 46 56
|
|
170 1 46 47
|
|
171 1 46 57
|
|
172 1 47 56
|
|
173 1 47 48
|
|
174 1 47 57
|
|
175 1 47 58
|
|
176 1 48 57
|
|
177 1 48 58
|
|
178 1 48 49
|
|
179 1 48 59
|
|
180 1 49 58
|
|
181 1 49 59
|
|
182 1 49 50
|
|
183 1 49 60
|
|
184 1 50 59
|
|
185 1 50 60
|
|
186 1 51 52
|
|
187 1 51 61
|
|
188 1 51 62
|
|
189 1 52 53
|
|
190 1 52 61
|
|
191 1 52 62
|
|
192 1 52 63
|
|
193 1 53 54
|
|
194 1 53 62
|
|
195 1 53 63
|
|
196 1 53 64
|
|
197 1 54 55
|
|
198 1 54 63
|
|
199 1 54 64
|
|
200 1 54 65
|
|
201 1 55 56
|
|
202 1 55 64
|
|
203 1 55 65
|
|
204 1 55 66
|
|
205 1 56 57
|
|
206 1 56 65
|
|
207 1 56 66
|
|
208 1 56 67
|
|
209 1 57 58
|
|
210 1 57 66
|
|
211 1 57 67
|
|
212 1 57 68
|
|
213 1 58 59
|
|
214 1 58 67
|
|
215 1 58 68
|
|
216 1 58 69
|
|
217 1 59 60
|
|
218 1 59 68
|
|
219 1 59 69
|
|
220 1 59 70
|
|
221 1 60 69
|
|
222 1 60 70
|
|
223 1 61 71
|
|
224 1 61 62
|
|
225 1 61 72
|
|
226 1 62 71
|
|
227 1 62 63
|
|
228 1 62 72
|
|
229 1 62 73
|
|
230 1 63 72
|
|
231 1 63 73
|
|
232 1 63 64
|
|
233 1 63 74
|
|
234 1 64 73
|
|
235 1 64 74
|
|
236 1 64 65
|
|
237 1 64 75
|
|
238 1 65 74
|
|
239 1 65 66
|
|
240 1 65 75
|
|
241 1 65 76
|
|
242 1 66 75
|
|
243 1 66 76
|
|
244 1 66 67
|
|
245 1 66 77
|
|
246 1 67 76
|
|
247 1 67 68
|
|
248 1 67 77
|
|
249 1 67 78
|
|
250 1 68 77
|
|
251 1 68 78
|
|
252 1 68 69
|
|
253 1 68 79
|
|
254 1 69 78
|
|
255 1 69 79
|
|
256 1 69 70
|
|
257 1 69 80
|
|
258 1 70 79
|
|
259 1 70 80
|
|
260 1 71 72
|
|
261 1 71 81
|
|
262 1 71 82
|
|
263 1 72 73
|
|
264 1 72 81
|
|
265 1 72 82
|
|
266 1 72 83
|
|
267 1 73 74
|
|
268 1 73 82
|
|
269 1 73 83
|
|
270 1 73 84
|
|
271 1 74 75
|
|
272 1 74 83
|
|
273 1 74 84
|
|
274 1 74 85
|
|
275 1 75 76
|
|
276 1 75 84
|
|
277 1 75 85
|
|
278 1 75 86
|
|
279 1 76 77
|
|
280 1 76 85
|
|
281 1 76 86
|
|
282 1 76 87
|
|
283 1 77 78
|
|
284 1 77 86
|
|
285 1 77 87
|
|
286 1 77 88
|
|
287 1 78 79
|
|
288 1 78 87
|
|
289 1 78 88
|
|
290 1 78 89
|
|
291 1 79 80
|
|
292 1 79 88
|
|
293 1 79 89
|
|
294 1 79 90
|
|
295 1 80 89
|
|
296 1 80 90
|
|
297 1 81 82
|
|
298 1 81 91
|
|
299 1 81 92
|
|
300 1 82 83
|
|
301 1 82 91
|
|
302 1 82 92
|
|
303 1 82 93
|
|
304 1 83 84
|
|
305 1 83 92
|
|
306 1 83 93
|
|
307 1 83 94
|
|
308 1 84 85
|
|
309 1 84 93
|
|
310 1 84 94
|
|
311 1 84 95
|
|
312 1 85 86
|
|
313 1 85 94
|
|
314 1 85 95
|
|
315 1 85 96
|
|
316 1 86 87
|
|
317 1 86 95
|
|
318 1 86 96
|
|
319 1 86 97
|
|
320 1 87 88
|
|
321 1 87 96
|
|
322 1 87 97
|
|
323 1 87 98
|
|
324 1 88 89
|
|
325 1 88 97
|
|
326 1 88 98
|
|
327 1 88 99
|
|
328 1 89 90
|
|
329 1 89 98
|
|
330 1 89 99
|
|
331 1 89 100
|
|
332 1 90 99
|
|
333 1 90 100
|
|
334 1 91 92
|
|
335 1 92 93
|
|
336 1 93 94
|
|
337 1 94 95
|
|
338 1 95 96
|
|
339 1 96 97
|
|
340 1 97 98
|
|
341 1 98 99
|
|
342 1 99 100
|