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source: tests/regression/Atoms/Saturate/post/saturated_cholesterol_H48_50_53_67_73.pdb

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Candidate_v1.6.1

Last change on this file was c4abf2, checked in by Frederik Heber <heber@…>, 9 years ago
TEST: Added regression tests on saturating partially bonded atoms.
Property mode set to `100644`
File size: 11.8 KB

Line
1	REMARK created by molecuilder on Mon Sep 12 15:10:27 2016, time step 0
2	ATOM 1 C01 0non 01 13.068 4.685 8.414 0.00 0.00 C 0
3	ATOM 2 C02 0non 01 11.975 5.754 8.354 0.00 0.00 C 0
4	ATOM 3 C03 0non 01 12.194 6.668 7.119 0.00 0.00 C 0
5	ATOM 4 C04 0non 01 10.624 5.104 8.072 0.00 0.00 C 0
6	ATOM 5 C05 0non 01 12.056 6.648 9.577 0.00 0.00 C 0
7	ATOM 6 C06 0non 01 13.650 7.098 7.126 0.00 0.00 C 0
8	ATOM 7 C07 0non 01 11.782 5.741 5.969 0.00 0.00 C 0
9	ATOM 8 C08 0non 01 9.493 5.960 8.647 0.00 0.00 C 0
10	ATOM 9 C09 0non 01 10.514 5.039 6.528 0.00 0.00 C 0
11	ATOM 10 C10 0non 01 13.494 7.182 9.650 0.00 0.00 C 0
12	ATOM 11 C11 0non 01 13.874 7.948 8.389 0.00 0.00 C 0
13	ATOM 12 C12 0non 01 13.914 7.989 5.905 0.00 0.00 C 0
14	ATOM 13 C13 0non 01 9.475 7.319 7.945 0.00 0.00 C 0
15	ATOM 14 C14 0non 01 8.155 5.253 8.426 0.00 0.00 C 0
16	ATOM 15 C15 0non 01 15.345 8.336 8.478 0.00 0.00 C 0
17	ATOM 16 C16 0non 01 15.263 8.633 6.025 0.00 0.00 C 0
18	ATOM 17 C17 0non 01 8.320 8.161 8.492 0.00 0.00 C 0
19	ATOM 18 C18 0non 01 15.475 9.512 9.449 0.00 0.00 C 0
20	ATOM 19 C19 0non 01 15.898 8.760 7.144 0.00 0.00 C 0
21	ATOM 20 C20 0non 01 16.186 7.179 9.011 0.00 0.00 C 0
22	ATOM 21 C21 0non 01 8.301 9.520 7.789 0.00 0.00 C 0
23	ATOM 22 C22 0non 01 17.293 9.364 7.151 0.00 0.00 C 0
24	ATOM 23 C23 0non 01 17.614 7.279 8.476 0.00 0.00 C 0
25	ATOM 24 C24 0non 01 7.146 10.361 8.337 0.00 0.00 C 0
26	ATOM 25 C25 0non 01 18.046 8.733 8.331 0.00 0.00 C 0
27	ATOM 26 C26 0non 01 7.127 11.720 7.634 0.00 0.00 C 0
28	ATOM 27 C27 0non 01 5.823 9.637 8.083 0.00 0.00 C 0
29	ATOM 28 O01 0non 01 19.452 8.787 8.082 0.00 0.00 O 0
30	ATOM 29 H01 0non 01 12.905 4.048 9.284 0.00 0.00 H 0
31	ATOM 30 H02 0non 01 13.033 4.078 7.509 0.00 0.00 H 0
32	ATOM 31 H03 0non 01 14.043 5.165 8.492 0.00 0.00 H 0
33	ATOM 32 H04 0non 01 11.541 7.539 7.169 0.00 0.00 H 0
34	ATOM 33 H05 0non 01 10.591 4.101 8.497 0.00 0.00 H 0
35	ATOM 34 H06 0non 01 11.356 7.478 9.479 0.00 0.00 H 0
36	ATOM 35 H07 0non 01 11.828 6.072 10.474 0.00 0.00 H 0
37	ATOM 36 H08 0non 01 14.307 6.229 7.126 0.00 0.00 H 0
38	ATOM 37 H09 0non 01 11.541 6.318 5.076 0.00 0.00 H 0
39	ATOM 38 H10 0non 01 12.566 5.014 5.760 0.00 0.00 H 0
40	ATOM 39 H11 0non 01 9.656 6.106 9.715 0.00 0.00 H 0
41	ATOM 40 H12 0non 01 10.486 4.000 6.199 0.00 0.00 H 0
42	ATOM 41 H13 0non 01 9.618 5.562 6.194 0.00 0.00 H 0
43	ATOM 42 H14 0non 01 13.579 7.855 10.503 0.00 0.00 H 0
44	ATOM 43 H15 0non 01 14.177 6.344 9.792 0.00 0.00 H 0
45	ATOM 44 H16 0non 01 13.271 8.854 8.320 0.00 0.00 H 0
46	ATOM 45 H17 0non 01 13.882 7.382 5.000 0.00 0.00 H 0
47	ATOM 46 H18 0non 01 13.148 8.762 5.848 0.00 0.00 H 0
48	ATOM 47 H19 0non 01 10.418 7.835 8.126 0.00 0.00 H 0
49	ATOM 48 H20 0non 01 9.341 7.172 6.873 0.00 0.00 H 0
50	ATOM 49 H22 0non 01 7.942 5.204 7.359 0.00 0.00 H 0
51	ATOM 50 H24 0non 01 15.735 8.998 5.126 0.00 0.00 H 0
52	ATOM 51 H25 0non 01 7.377 7.645 8.311 0.00 0.00 H 0
53	ATOM 52 H27 0non 01 15.357 9.154 10.471 0.00 0.00 H 0
54	ATOM 53 H28 0non 01 16.458 9.970 9.335 0.00 0.00 H 0
55	ATOM 54 H29 0non 01 14.703 10.250 9.231 0.00 0.00 H 0
56	ATOM 55 H30 0non 01 16.205 7.217 10.101 0.00 0.00 H 0
57	ATOM 56 H31 0non 01 15.745 6.235 8.692 0.00 0.00 H 0
58	ATOM 57 H32 0non 01 9.244 10.035 7.970 0.00 0.00 H 0
59	ATOM 58 H33 0non 01 8.167 9.373 6.718 0.00 0.00 H 0
60	ATOM 59 H34 0non 01 17.803 9.131 6.216 0.00 0.00 H 0
61	ATOM 60 H35 0non 01 17.230 10.444 7.284 0.00 0.00 H 0
62	ATOM 61 H36 0non 01 18.290 6.773 9.165 0.00 0.00 H 0
63	ATOM 62 H37 0non 01 17.665 6.790 7.503 0.00 0.00 H 0
64	ATOM 63 H38 0non 01 7.280 10.508 9.409 0.00 0.00 H 0
65	ATOM 64 H39 0non 01 17.817 9.283 9.244 0.00 0.00 H 0
66	ATOM 65 H41 0non 01 8.070 12.236 7.815 0.00 0.00 H 0
67	ATOM 66 H42 0non 01 6.994 11.573 6.563 0.00 0.00 H 0
68	ATOM 67 H43 0non 01 5.836 8.669 8.583 0.00 0.00 H 0
69	ATOM 68 H44 0non 01 5.000 10.236 8.473 0.00 0.00 H 0
70	ATOM 69 H45 0non 01 5.689 9.490 7.011 0.00 0.00 H 0
71	ATOM 70 H01 0cho 01 7.288 5.861 8.977 0.00 0.00 H 0
72	ATOM 71 H02 0cho 01 8.211 4.148 8.872 0.00 0.00 H 0
73	ATOM 72 H03 0cho 01 8.466 8.322 9.665 0.00 0.00 H 0
74	ATOM 73 H04 0cho 01 6.226 12.376 8.061 0.00 0.00 H 0
75	ATOM 74 H05 0cho 01 20.324 8.821 7.928 0.00 0.00 H 0
76	CONECT 1 30 29 2 31
77	CONECT 2 1 4 3 5
78	CONECT 3 2 7 32 6
79	CONECT 4 2 8 33 9
80	CONECT 5 2 34 35 10
81	CONECT 6 3 36 12 11
82	CONECT 7 3 9 37 38
83	CONECT 8 4 14 39 13
84	CONECT 9 4 7 41 40
85	CONECT 10 5 43 11 42
86	CONECT 11 6 10 44 15
87	CONECT 12 6 46 45 16
88	CONECT 13 8 48 17 47
89	CONECT 14 8 49 70 71
90	CONECT 15 11 20 19 18
91	CONECT 16 12 50 19
92	CONECT 17 13 51 21 72
93	CONECT 18 15 54 52 53
94	CONECT 19 15 16 22
95	CONECT 20 15 56 55 23
96	CONECT 21 17 58 24 57
97	CONECT 22 19 59 25 60
98	CONECT 23 20 62 25 61
99	CONECT 24 21 27 63 26
100	CONECT 25 22 23 64 28
101	CONECT 26 24 66 65 73
102	CONECT 27 24 67 69 68
103	CONECT 28 25 74
104	CONECT 29 1
105	CONECT 30 1
106	CONECT 31 1
107	CONECT 32 3
108	CONECT 33 4
109	CONECT 34 5
110	CONECT 35 5
111	CONECT 36 6
112	CONECT 37 7
113	CONECT 38 7
114	CONECT 39 8
115	CONECT 40 9
116	CONECT 41 9
117	CONECT 42 10
118	CONECT 43 10
119	CONECT 44 11
120	CONECT 45 12
121	CONECT 46 12
122	CONECT 47 13
123	CONECT 48 13
124	CONECT 49 14
125	CONECT 50 16
126	CONECT 51 17
127	CONECT 52 18
128	CONECT 53 18
129	CONECT 54 18
130	CONECT 55 20
131	CONECT 56 20
132	CONECT 57 21
133	CONECT 58 21
134	CONECT 59 22
135	CONECT 60 22
136	CONECT 61 23
137	CONECT 62 23
138	CONECT 63 24
139	CONECT 64 25
140	CONECT 65 26
141	CONECT 66 26
142	CONECT 67 27
143	CONECT 68 27
144	CONECT 69 27
145	CONECT 70 14
146	CONECT 71 14
147	CONECT 72 17
148	CONECT 73 26
149	CONECT 74 28
150	END

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