Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand_docked.sdf @ 9:90ea16534012 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
author bgruening
date Tue, 21 Dec 2021 14:18:33 +0000
parents 7a871df65202
children
comparison
equal deleted inserted replaced
8:7a871df65202 9:90ea16534012
1 = 1 =
2 OpenBabel07272015383D 2 OpenBabel11082111323D
3 3
4 18 19 0 0 1 0 0 0 0 0999 V2000 4 18 19 0 0 1 0 0 0 0 0999 V2000
5 34.9430 -44.6790 75.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 5 35.0120 -44.7440 75.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
6 34.9810 -45.3120 74.1360 C 0 0 0 0 0 3 0 0 0 0 0 0 6 33.7970 -44.3470 75.9050 C 0 0 0 0 0 3 0 0 0 0 0 0
7 33.8000 -45.4860 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 7 32.6220 -44.5210 75.1900 C 0 0 0 0 0 3 0 0 0 0 0 0
8 32.5650 -45.0460 73.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 8 32.6250 -45.0880 73.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
9 32.5600 -44.4150 75.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 9 33.8630 -45.4760 73.3770 C 0 0 0 0 0 3 0 0 0 0 0 0
10 33.7310 -44.2300 75.8970 C 0 0 0 0 0 3 0 0 0 0 0 0 10 35.0480 -45.3130 74.0770 C 0 0 0 0 0 3 0 0 0 0 0 0
11 31.3080 -45.2470 73.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 11 31.3640 -45.2760 73.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
12 30.1600 -44.5040 73.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 12 31.2810 -46.1960 72.0840 C 0 0 0 0 0 3 0 0 0 0 0 0
13 28.9830 -44.6880 72.7230 C 0 0 0 0 0 3 0 0 0 0 0 0 13 30.0980 -46.3650 71.3740 C 0 0 0 0 0 3 0 0 0 0 0 0
14 28.9280 -45.6270 71.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 14 28.9750 -45.6320 71.7000 C 0 0 0 0 0 3 0 0 0 0 0 0
15 30.0510 -46.3710 71.4040 C 0 0 0 0 0 3 0 0 0 0 0 0 15 29.0340 -44.7150 72.7360 C 0 0 0 0 0 3 0 0 0 0 0 0
16 31.2300 -46.1900 72.1180 C 0 0 0 0 0 3 0 0 0 0 0 0 16 30.2150 -44.5430 73.4480 C 0 0 0 0 0 3 0 0 0 0 0 0
17 36.0990 -44.4850 76.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 17 36.1720 -44.5630 76.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
18 38.4420 -44.6700 76.3250 C 0 0 0 0 0 1 0 0 0 0 0 0 18 38.5190 -44.7040 76.2810 C 0 0 0 0 0 1 0 0 0 0 0 0
19 37.3130 -44.2430 75.3990 C 0 0 2 0 0 3 0 0 0 0 0 0 19 37.3780 -44.2860 75.3660 C 0 0 2 0 0 3 0 0 0 0 0 0
20 37.3440 -42.7630 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 20 37.3780 -42.8020 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
21 37.7170 -42.4800 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 21 37.0020 -41.9980 75.8910 O 0 0 0 0 0 1 0 0 0 0 0 0
22 36.9800 -41.9400 75.8900 O 0 0 0 0 0 1 0 0 0 0 0 0 22 37.7400 -42.4950 73.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
23 1 6 1 0 0 0 0 23 1 2 1 0 0 0 0
24 1 13 1 0 0 0 0 24 1 13 1 0 0 0 0
25 2 1 2 0 0 0 0 25 3 2 2 0 0 0 0
26 3 4 2 0 0 0 0 26 4 3 1 0 0 0 0
27 3 2 1 0 0 0 0 27 5 4 2 0 0 0 0
28 4 5 1 0 0 0 0 28 5 6 1 0 0 0 0
29 5 6 2 0 0 0 0 29 6 1 2 0 0 0 0
30 7 8 1 0 0 0 0 30 7 12 1 0 0 0 0
31 7 4 1 0 0 0 0 31 7 4 1 0 0 0 0
32 9 8 2 0 0 0 0 32 8 7 2 0 0 0 0
33 10 9 1 0 0 0 0 33 9 10 2 0 0 0 0
34 11 10 2 0 0 0 0 34 9 8 1 0 0 0 0
35 11 12 1 0 0 0 0 35 10 11 1 0 0 0 0
36 12 7 2 0 0 0 0 36 11 12 2 0 0 0 0
37 15 13 1 0 0 0 0 37 15 13 1 0 0 0 0
38 15 14 1 1 0 0 0 38 15 14 1 1 0 0 0
39 16 15 1 0 0 0 0 39 16 15 1 0 0 0 0
40 16 18 1 0 0 0 0 40 16 17 1 0 0 0 0
41 17 16 2 0 0 0 0 41 18 16 2 0 0 0 0
42 M END 42 M END
43 > <MODEL> 43 > <MODEL>
44 1 44 1
45 45
46 > <REMARK> 46 > <REMARK>
47 VINA RESULT: -6.3 0.000 0.000 47 VINA RESULT: -6.339 0.000 0.000
48 Name = 48 INTER + INTRA: -8.420
49 5 active torsions: 49 INTER: -7.797
50 status: ('A' for Active; 'I' for Inactive) 50 INTRA: -0.623
51 1 A between atoms: C_1 and C_8 51 UNBOUND: -0.599
52 2 A between atoms: C_2 and C_13 52 Name =
53 3 A between atoms: C_8 and C_9 53 5 active torsions:
54 4 A between atoms: C_8 and O_18 54 status: ('A' for Active; 'I' for Inactive)
55 5 A between atoms: C_10 and O_18 55 1 A between atoms: C_1 and C_8
56 x y z vdW Elec q Type 56 2 A between atoms: C_2 and C_13
57 _______ _______ _______ _____ _____ ______ ____ 57 3 A between atoms: C_8 and C_9
58 58 4 A between atoms: C_8 and O_18
59 > <TORSDO> 59 5 A between atoms: C_10 and O_18
60 F 4 60 x y z vdW Elec q Type
61 61 _______ _______ _______ _____ _____ ______ ____
62 > <SCORE> 62
63 -6.3 63 > <TORSDO>
64 F 4
65
66 > <SCORE>
67 -6.339
64 68
65 > <RMSD_LB> 69 > <RMSD_LB>
66 0.000 70 0.000
67 71
68 > <RMSD_UB> 72 > <RMSD_UB>
69 0.000 73 0.000
70 74
71 $$$$ 75 $$$$
72 = 76 =
73 OpenBabel07272015383D 77 OpenBabel11082111323D
74 78
75 18 19 0 0 1 0 0 0 0 0999 V2000 79 18 19 0 0 1 0 0 0 0 0999 V2000
76 32.0500 -45.3100 74.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 80 32.0130 -45.3210 74.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
77 32.9770 -45.9810 73.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 81 32.9290 -46.0550 73.3740 C 0 0 0 0 0 3 0 0 0 0 0 0
78 34.3280 -45.8550 73.6020 C 0 0 0 0 0 3 0 0 0 0 0 0 82 34.2840 -45.9580 73.6510 C 0 0 0 0 0 3 0 0 0 0 0 0
79 34.7920 -45.0680 74.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 83 34.7600 -45.1300 74.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
80 33.8350 -44.4060 75.4450 C 0 0 0 0 0 3 0 0 0 0 0 0 84 33.8140 -44.4030 75.4120 C 0 0 0 0 0 3 0 0 0 0 0 0
81 32.4790 -44.5220 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 85 32.4550 -44.4900 75.1520 C 0 0 0 0 0 3 0 0 0 0 0 0
82 36.2510 -44.9480 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 86 36.2170 -45.0200 74.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
83 37.1130 -46.0300 74.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 87 37.0860 -46.1000 74.7920 C 0 0 0 0 0 3 0 0 0 0 0 0
84 38.4720 -45.9310 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 88 38.4430 -45.9820 75.0720 C 0 0 0 0 0 3 0 0 0 0 0 0
85 38.9980 -44.7470 75.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 89 38.9620 -44.7880 75.5320 C 0 0 0 0 0 3 0 0 0 0 0 0
86 38.1650 -43.6660 75.7140 C 0 0 0 0 0 3 0 0 0 0 0 0 90 38.1190 -43.7050 75.7240 C 0 0 0 0 0 3 0 0 0 0 0 0
87 36.8040 -43.7630 75.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 91 36.7630 -43.8200 75.4460 C 0 0 0 0 0 3 0 0 0 0 0 0
88 30.7000 -45.4190 73.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 92 30.6700 -45.4250 73.8360 O 0 0 0 0 0 0 0 0 0 0 0 0
89 29.0680 -44.0450 72.8440 C 0 0 0 0 0 1 0 0 0 0 0 0 93 29.0800 -44.0510 72.7610 C 0 0 0 0 0 1 0 0 0 0 0 0
90 30.2080 -45.0170 72.5830 C 0 0 2 0 0 3 0 0 0 0 0 0 94 30.2160 -45.0380 72.5440 C 0 0 2 0 0 3 0 0 0 0 0 0
91 29.7880 -46.2760 71.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 95 29.8020 -46.3050 71.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
92 28.6430 -46.7120 72.0560 O 0 0 0 0 0 1 0 0 0 0 0 0 96 30.6050 -46.7790 70.9730 O 0 0 0 0 0 0 0 0 0 0 0 0
93 30.6060 -46.7740 71.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 97 28.6760 -46.7710 72.0620 O 0 0 0 0 0 1 0 0 0 0 0 0
94 1 6 1 0 0 0 0 98 1 6 1 0 0 0 0
95 2 3 1 0 0 0 0 99 2 3 1 0 0 0 0
96 2 1 2 0 0 0 0 100 2 1 2 0 0 0 0
97 3 4 2 0 0 0 0 101 3 4 2 0 0 0 0
98 4 7 1 0 0 0 0 102 4 7 1 0 0 0 0
105 10 11 1 0 0 0 0 109 10 11 1 0 0 0 0
106 12 11 2 0 0 0 0 110 12 11 2 0 0 0 0
107 13 1 1 0 0 0 0 111 13 1 1 0 0 0 0
108 15 14 1 1 0 0 0 112 15 14 1 1 0 0 0
109 15 13 1 0 0 0 0 113 15 13 1 0 0 0 0
110 16 17 1 0 0 0 0 114 16 18 1 0 0 0 0
111 16 15 1 0 0 0 0 115 16 15 1 0 0 0 0
112 18 16 2 0 0 0 0 116 17 16 2 0 0 0 0
113 M END 117 M END
114 > <MODEL> 118 > <MODEL>
115 2 119 2
116 120
117 > <REMARK> 121 > <REMARK>
118 VINA RESULT: -5.8 3.237 7.165 122 VINA RESULT: -5.833 3.253 7.161
119 Name = 123 INTER + INTRA: -7.796
120 5 active torsions: 124 INTER: -7.263
121 status: ('A' for Active; 'I' for Inactive) 125 INTRA: -0.534
122 1 A between atoms: C_1 and C_8 126 UNBOUND: -0.599
123 2 A between atoms: C_2 and C_13 127 Name =
124 3 A between atoms: C_8 and C_9 128 5 active torsions:
125 4 A between atoms: C_8 and O_18 129 status: ('A' for Active; 'I' for Inactive)
126 5 A between atoms: C_10 and O_18 130 1 A between atoms: C_1 and C_8
127 x y z vdW Elec q Type 131 2 A between atoms: C_2 and C_13
128 _______ _______ _______ _____ _____ ______ ____ 132 3 A between atoms: C_8 and C_9
129 133 4 A between atoms: C_8 and O_18
130 > <TORSDO> 134 5 A between atoms: C_10 and O_18
131 F 4 135 x y z vdW Elec q Type
132 136 _______ _______ _______ _____ _____ ______ ____
133 > <SCORE> 137
134 -5.8 138 > <TORSDO>
135 139 F 4
136 > <RMSD_LB> 140
137 3.237 141 > <SCORE>
138 142 -5.833
139 > <RMSD_UB> 143
140 7.165 144 > <RMSD_LB>
141 145 3.253
142 $$$$ 146
143 = 147 > <RMSD_UB>
144 OpenBabel07272015383D 148 7.161
145 149
146 18 19 0 0 1 0 0 0 0 0999 V2000 150 $$$$
147 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 151 =
148 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 152 OpenBabel11082111323D
149 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 153
150 34.0930 -45.1050 74.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 154 18 19 0 0 1 0 0 0 0 0999 V2000
151 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 155 31.4720 -45.0480 73.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
152 31.7850 -44.3650 74.7800 C 0 0 0 0 0 3 0 0 0 0 0 0 156 32.4490 -45.6890 72.9100 C 0 0 0 0 0 3 0 0 0 0 0 0
153 35.5020 -45.1010 75.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 157 33.7640 -45.7080 73.3520 C 0 0 0 0 0 3 0 0 0 0 0 0
154 35.9820 -44.0510 75.8860 C 0 0 0 0 0 3 0 0 0 0 0 0 158 34.1370 -45.0910 74.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
155 37.2950 -44.0350 76.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 159 33.1320 -44.4530 75.2930 C 0 0 0 0 0 3 0 0 0 0 0 0
156 38.1580 -45.0670 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 160 31.8120 -44.4260 74.8690 C 0 0 0 0 0 3 0 0 0 0 0 0
157 37.7030 -46.1140 75.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 161 35.5500 -45.1060 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
158 36.3900 -46.1320 74.7760 C 0 0 0 0 0 3 0 0 0 0 0 0 162 36.0870 -44.0380 75.7590 C 0 0 0 0 0 3 0 0 0 0 0 0
159 30.1430 -45.1290 73.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 163 37.4030 -44.0680 76.2050 C 0 0 0 0 0 3 0 0 0 0 0 0
160 29.2510 -43.3800 71.9090 C 0 0 0 0 0 1 0 0 0 0 0 0 164 38.2060 -45.1610 75.9460 C 0 0 0 0 0 3 0 0 0 0 0 0
161 29.8790 -44.7650 71.8710 C 0 0 2 0 0 3 0 0 0 0 0 0 165 37.6950 -46.2290 75.2270 C 0 0 0 0 0 3 0 0 0 0 0 0
162 28.9750 -45.8380 71.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 166 36.3800 -46.2020 74.7790 C 0 0 0 0 0 3 0 0 0 0 0 0
163 28.4260 -45.5710 70.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 167 30.1710 -45.0350 73.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
164 28.8580 -46.9120 71.8930 O 0 0 0 0 0 1 0 0 0 0 0 0 168 29.5090 -43.2950 71.7650 C 0 0 0 0 0 1 0 0 0 0 0 0
169 29.9270 -44.7550 71.8430 C 0 0 2 0 0 3 0 0 0 0 0 0
170 28.8610 -45.7310 71.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
171 28.7970 -46.8450 71.9110 O 0 0 0 0 0 1 0 0 0 0 0 0
172 28.1360 -45.3510 70.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
165 1 6 1 0 0 0 0 173 1 6 1 0 0 0 0
166 2 3 1 0 0 0 0 174 2 3 1 0 0 0 0
167 2 1 2 0 0 0 0 175 2 1 2 0 0 0 0
168 3 4 2 0 0 0 0 176 3 4 2 0 0 0 0
169 4 7 1 0 0 0 0 177 4 7 1 0 0 0 0
177 12 11 1 0 0 0 0 185 12 11 1 0 0 0 0
178 13 1 1 0 0 0 0 186 13 1 1 0 0 0 0
179 15 14 1 1 0 0 0 187 15 14 1 1 0 0 0
180 15 13 1 0 0 0 0 188 15 13 1 0 0 0 0
181 16 15 1 0 0 0 0 189 16 15 1 0 0 0 0
182 16 18 1 0 0 0 0
183 17 16 2 0 0 0 0
184 M END
185 > <MODEL>
186 3
187
188 > <REMARK>
189 VINA RESULT: -5.8 3.605 7.128
190 Name =
191 5 active torsions:
192 status: ('A' for Active; 'I' for Inactive)
193 1 A between atoms: C_1 and C_8
194 2 A between atoms: C_2 and C_13
195 3 A between atoms: C_8 and C_9
196 4 A between atoms: C_8 and O_18
197 5 A between atoms: C_10 and O_18
198 x y z vdW Elec q Type
199 _______ _______ _______ _____ _____ ______ ____
200
201 > <TORSDO>
202 F 4
203
204 > <SCORE>
205 -5.8
206
207 > <RMSD_LB>
208 3.605
209
210 > <RMSD_UB>
211 7.128
212
213 $$$$
214 =
215 OpenBabel07272015383D
216
217 18 19 0 0 1 0 0 0 0 0999 V2000
218 34.0470 -41.9620 78.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
219 35.0270 -42.8940 78.6480 C 0 0 0 0 0 3 0 0 0 0 0 0
220 34.8040 -43.7600 77.5880 C 0 0 0 0 0 3 0 0 0 0 0 0
221 33.6180 -43.7290 76.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
222 32.6510 -42.7810 77.2000 C 0 0 0 0 0 3 0 0 0 0 0 0
223 32.8580 -41.9050 78.2550 C 0 0 0 0 0 3 0 0 0 0 0 0
224 33.4020 -44.6730 75.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
225 32.1840 -45.3420 75.5520 C 0 0 0 0 0 3 0 0 0 0 0 0
226 31.9750 -46.2280 74.5030 C 0 0 0 0 0 3 0 0 0 0 0 0
227 32.9850 -46.4700 73.5870 C 0 0 0 0 0 3 0 0 0 0 0 0
228 34.1960 -45.8190 73.7190 C 0 0 0 0 0 3 0 0 0 0 0 0
229 34.4080 -44.9330 74.7690 C 0 0 0 0 0 3 0 0 0 0 0 0
230 34.2400 -41.0830 80.0240 O 0 0 0 0 0 0 0 0 0 0 0 0
231 35.8990 -39.5050 79.4490 C 0 0 0 0 0 1 0 0 0 0 0 0
232 34.4180 -39.7020 79.7310 C 0 0 2 0 0 3 0 0 0 0 0 0
233 33.9040 -38.9060 80.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
234 34.6660 -38.8080 81.9090 O 0 0 0 0 0 1 0 0 0 0 0 0
235 32.7710 -38.3940 80.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
236 1 13 1 0 0 0 0
237 2 1 1 0 0 0 0
238 3 2 2 0 0 0 0
239 4 5 2 0 0 0 0
240 4 3 1 0 0 0 0
241 5 6 1 0 0 0 0
242 6 1 2 0 0 0 0
243 7 4 1 0 0 0 0
244 8 7 1 0 0 0 0
245 9 8 2 0 0 0 0
246 10 11 2 0 0 0 0
247 10 9 1 0 0 0 0
248 11 12 1 0 0 0 0
249 12 7 2 0 0 0 0
250 15 14 1 1 0 0 0
251 15 13 1 0 0 0 0
252 15 16 1 0 0 0 0
253 16 17 1 0 0 0 0 190 16 17 1 0 0 0 0
254 18 16 2 0 0 0 0 191 18 16 2 0 0 0 0
255 M END 192 M END
256 > <MODEL> 193 > <MODEL>
257 4 194 3
258 195
259 > <REMARK> 196 > <REMARK>
260 VINA RESULT: -5.7 4.132 5.378 197 VINA RESULT: -5.755 3.635 7.293
261 Name = 198 INTER + INTRA: -7.700
262 5 active torsions: 199 INTER: -7.033
263 status: ('A' for Active; 'I' for Inactive) 200 INTRA: -0.667
264 1 A between atoms: C_1 and C_8 201 UNBOUND: -0.599
265 2 A between atoms: C_2 and C_13 202 Name =
266 3 A between atoms: C_8 and C_9 203 5 active torsions:
267 4 A between atoms: C_8 and O_18 204 status: ('A' for Active; 'I' for Inactive)
268 5 A between atoms: C_10 and O_18 205 1 A between atoms: C_1 and C_8
269 x y z vdW Elec q Type 206 2 A between atoms: C_2 and C_13
270 _______ _______ _______ _____ _____ ______ ____ 207 3 A between atoms: C_8 and C_9
271 208 4 A between atoms: C_8 and O_18
272 > <TORSDO> 209 5 A between atoms: C_10 and O_18
273 F 4 210 x y z vdW Elec q Type
274 211 _______ _______ _______ _____ _____ ______ ____
275 > <SCORE> 212
276 -5.7 213 > <TORSDO>
277 214 F 4
278 > <RMSD_LB> 215
279 4.132 216 > <SCORE>
280 217 -5.755
281 > <RMSD_UB> 218
282 5.378 219 > <RMSD_LB>
283 220 3.635
284 $$$$ 221
285 = 222 > <RMSD_UB>
286 OpenBabel07272015383D 223 7.293
287 224
288 18 19 0 0 1 0 0 0 0 0999 V2000 225 $$$$
289 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 226 =
290 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 227 OpenBabel11082111323D
291 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0 228
292 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 229 18 19 0 0 1 0 0 0 0 0999 V2000
293 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 230 29.8880 -45.4230 72.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
294 34.5320 -45.3670 73.9790 C 0 0 0 0 0 3 0 0 0 0 0 0 231 30.9900 -46.2270 71.8500 C 0 0 0 0 0 3 0 0 0 0 0 0
295 30.9150 -44.3100 74.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 232 32.1430 -46.1140 72.6110 C 0 0 0 0 0 3 0 0 0 0 0 0
296 30.3330 -44.6040 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 233 32.2310 -45.2010 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
297 28.9790 -44.3920 73.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 234 31.1060 -44.4060 73.9330 C 0 0 0 0 0 3 0 0 0 0 0 0
298 28.1780 -43.8730 74.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 235 29.9430 -44.5070 73.1850 C 0 0 0 0 0 3 0 0 0 0 0 0
299 28.7330 -43.5780 75.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 236 33.4690 -45.0730 74.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
300 30.0870 -43.7890 75.4850 C 0 0 0 0 0 3 0 0 0 0 0 0 237 34.7200 -45.4540 73.9940 C 0 0 0 0 0 3 0 0 0 0 0 0
301 36.4550 -45.1650 75.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 238 35.8670 -45.3240 74.7680 C 0 0 0 0 0 3 0 0 0 0 0 0
302 38.4810 -45.7510 74.3210 C 0 0 0 0 0 1 0 0 0 0 0 0 239 35.7950 -44.8060 76.0460 C 0 0 0 0 0 3 0 0 0 0 0 0
303 37.3810 -44.7040 74.4070 C 0 0 2 0 0 3 0 0 0 0 0 0 240 34.5670 -44.4230 76.5600 C 0 0 0 0 0 3 0 0 0 0 0 0
304 37.8700 -43.3270 74.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 241 33.4180 -44.5520 75.7890 C 0 0 0 0 0 3 0 0 0 0 0 0
305 38.9280 -43.2880 75.5070 O 0 0 0 0 0 1 0 0 0 0 0 0 242 28.7500 -45.5440 71.3710 O 0 0 0 0 0 0 0 0 0 0 0 0
306 37.1950 -42.3360 74.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 243 28.2460 -44.2620 69.4530 C 0 0 0 0 0 1 0 0 0 0 0 0
307 1 13 1 0 0 0 0 244 28.8770 -45.5520 69.9530 C 0 0 2 0 0 3 0 0 0 0 0 0
308 1 2 1 0 0 0 0 245 28.1970 -46.8160 69.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
309 3 2 2 0 0 0 0 246 28.8390 -47.8830 69.4870 O 0 0 0 0 0 1 0 0 0 0 0 0
310 4 3 1 0 0 0 0 247 27.0450 -46.6900 68.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
311 5 6 1 0 0 0 0 248 1 6 1 0 0 0 0
312 5 4 2 0 0 0 0
313 6 1 2 0 0 0 0
314 7 4 1 0 0 0 0
315 7 12 1 0 0 0 0
316 8 7 2 0 0 0 0
317 9 8 1 0 0 0 0
318 9 10 2 0 0 0 0
319 10 11 1 0 0 0 0
320 11 12 2 0 0 0 0
321 15 14 1 1 0 0 0
322 15 16 1 0 0 0 0
323 15 13 1 0 0 0 0
324 16 17 1 0 0 0 0
325 18 16 2 0 0 0 0
326 M END
327 > <MODEL>
328 5
329
330 > <REMARK>
331 VINA RESULT: -5.7 1.315 2.281
332 Name =
333 5 active torsions:
334 status: ('A' for Active; 'I' for Inactive)
335 1 A between atoms: C_1 and C_8
336 2 A between atoms: C_2 and C_13
337 3 A between atoms: C_8 and C_9
338 4 A between atoms: C_8 and O_18
339 5 A between atoms: C_10 and O_18
340 x y z vdW Elec q Type
341 _______ _______ _______ _____ _____ ______ ____
342
343 > <TORSDO>
344 F 4
345
346 > <SCORE>
347 -5.7
348
349 > <RMSD_LB>
350 1.315
351
352 > <RMSD_UB>
353 2.281
354
355 $$$$
356 =
357 OpenBabel07272015383D
358
359 18 19 0 0 1 0 0 0 0 0999 V2000
360 35.8460 -45.0340 75.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
361 35.6920 -45.6730 74.4190 C 0 0 0 0 0 3 0 0 0 0 0 0
362 34.4450 -45.6830 73.8140 C 0 0 0 0 0 3 0 0 0 0 0 0
363 33.3280 -45.0720 74.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
364 33.5150 -44.4400 75.6400 C 0 0 0 0 0 3 0 0 0 0 0 0
365 34.7560 -44.4170 76.2580 C 0 0 0 0 0 3 0 0 0 0 0 0
366 31.9960 -45.0990 73.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
367 31.7080 -46.0500 72.7500 C 0 0 0 0 0 3 0 0 0 0 0 0
368 30.4730 -46.0800 72.1140 C 0 0 0 0 0 3 0 0 0 0 0 0
369 29.5000 -45.1510 72.4440 C 0 0 0 0 0 3 0 0 0 0 0 0
370 29.7640 -44.2030 73.4140 C 0 0 0 0 0 3 0 0 0 0 0 0
371 30.9990 -44.1710 74.0510 C 0 0 0 0 0 3 0 0 0 0 0 0
372 37.0740 -45.0010 76.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
373 37.3100 -43.1220 74.8630 C 0 0 0 0 0 1 0 0 0 0 0 0
374 38.0060 -43.9940 75.8950 C 0 0 2 0 0 3 0 0 0 0 0 0
375 39.2570 -44.6950 75.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
376 40.3510 -44.3150 75.8320 O 0 0 0 0 0 1 0 0 0 0 0 0
377 39.1030 -45.6070 74.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
378 1 6 1 0 0 0 0
379 1 13 1 0 0 0 0
380 2 1 2 0 0 0 0 249 2 1 2 0 0 0 0
381 3 4 2 0 0 0 0 250 2 3 1 0 0 0 0
382 3 2 1 0 0 0 0 251 3 4 2 0 0 0 0
383 4 5 1 0 0 0 0 252 4 5 1 0 0 0 0
384 5 6 2 0 0 0 0
385 7 12 1 0 0 0 0
386 7 4 1 0 0 0 0
387 8 7 2 0 0 0 0
388 9 10 2 0 0 0 0
389 9 8 1 0 0 0 0
390 10 11 1 0 0 0 0
391 11 12 2 0 0 0 0
392 15 14 1 6 0 0 0
393 15 13 1 0 0 0 0
394 16 17 1 0 0 0 0
395 16 15 1 0 0 0 0
396 18 16 2 0 0 0 0
397 M END
398 > <MODEL>
399 6
400
401 > <REMARK>
402 VINA RESULT: -5.5 1.448 2.150
403 Name =
404 5 active torsions:
405 status: ('A' for Active; 'I' for Inactive)
406 1 A between atoms: C_1 and C_8
407 2 A between atoms: C_2 and C_13
408 3 A between atoms: C_8 and C_9
409 4 A between atoms: C_8 and O_18
410 5 A between atoms: C_10 and O_18
411 x y z vdW Elec q Type
412 _______ _______ _______ _____ _____ ______ ____
413
414 > <TORSDO>
415 F 4
416
417 > <SCORE>
418 -5.5
419
420 > <RMSD_LB>
421 1.448
422
423 > <RMSD_UB>
424 2.150
425
426 $$$$
427 =
428 OpenBabel07272015383D
429
430 18 19 0 0 1 0 0 0 0 0999 V2000
431 35.8220 -42.1190 77.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
432 35.9570 -40.7360 77.3540 C 0 0 0 0 0 3 0 0 0 0 0 0
433 35.3760 -40.0820 78.4290 C 0 0 0 0 0 3 0 0 0 0 0 0
434 34.6510 -40.7690 79.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
435 34.5330 -42.1580 79.2780 C 0 0 0 0 0 3 0 0 0 0 0 0
436 35.1100 -42.8300 78.2110 C 0 0 0 0 0 3 0 0 0 0 0 0
437 34.0340 -40.0410 80.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
438 34.8230 -39.3020 81.4470 C 0 0 0 0 0 3 0 0 0 0 0 0
439 34.2590 -38.6250 82.5220 C 0 0 0 0 0 3 0 0 0 0 0 0
440 32.8920 -38.6800 82.7370 C 0 0 0 0 0 3 0 0 0 0 0 0
441 32.0950 -39.4040 81.8720 C 0 0 0 0 0 3 0 0 0 0 0 0
442 32.6560 -40.0830 80.7960 C 0 0 0 0 0 3 0 0 0 0 0 0
443 36.3930 -42.8000 76.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
444 37.9830 -44.5450 76.2410 C 0 0 0 0 0 1 0 0 0 0 0 0
445 36.4980 -44.2170 76.2720 C 0 0 2 0 0 3 0 0 0 0 0 0
446 35.7090 -44.8040 75.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
447 36.2130 -45.7810 74.5180 O 0 0 0 0 0 0 0 0 0 0 0 0
448 34.6110 -44.2830 74.8280 O 0 0 0 0 0 1 0 0 0 0 0 0
449 1 2 2 0 0 0 0
450 1 6 1 0 0 0 0
451 2 3 1 0 0 0 0
452 3 4 2 0 0 0 0
453 4 7 1 0 0 0 0 253 4 7 1 0 0 0 0
454 5 4 1 0 0 0 0
455 6 5 2 0 0 0 0 254 6 5 2 0 0 0 0
456 7 12 2 0 0 0 0
457 7 8 1 0 0 0 0
458 8 9 2 0 0 0 0
459 9 10 1 0 0 0 0
460 11 10 2 0 0 0 0
461 12 11 1 0 0 0 0
462 13 15 1 0 0 0 0
463 13 1 1 0 0 0 0
464 15 14 1 6 0 0 0
465 16 15 1 0 0 0 0
466 17 16 2 0 0 0 0
467 18 16 1 0 0 0 0
468 M END
469 > <MODEL>
470 7
471
472 > <REMARK>
473 VINA RESULT: -5.2 5.042 7.639
474 Name =
475 5 active torsions:
476 status: ('A' for Active; 'I' for Inactive)
477 1 A between atoms: C_1 and C_8
478 2 A between atoms: C_2 and C_13
479 3 A between atoms: C_8 and C_9
480 4 A between atoms: C_8 and O_18
481 5 A between atoms: C_10 and O_18
482 x y z vdW Elec q Type
483 _______ _______ _______ _____ _____ ______ ____
484
485 > <TORSDO>
486 F 4
487
488 > <SCORE>
489 -5.2
490
491 > <RMSD_LB>
492 5.042
493
494 > <RMSD_UB>
495 7.639
496
497 $$$$
498 =
499 OpenBabel07272015383D
500
501 18 19 0 0 1 0 0 0 0 0999 V2000
502 33.9370 -44.1400 76.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
503 34.9940 -43.6930 77.4190 C 0 0 0 0 0 3 0 0 0 0 0 0
504 34.8080 -42.5880 78.2350 C 0 0 0 0 0 3 0 0 0 0 0 0
505 33.5870 -41.9000 78.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
506 32.5440 -42.3730 77.4820 C 0 0 0 0 0 3 0 0 0 0 0 0
507 32.7100 -43.4790 76.6620 C 0 0 0 0 0 3 0 0 0 0 0 0
508 33.4140 -40.7120 79.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
509 34.4640 -40.2590 79.9780 C 0 0 0 0 0 3 0 0 0 0 0 0
510 34.3110 -39.1570 80.8110 C 0 0 0 0 0 3 0 0 0 0 0 0
511 33.0990 -38.4880 80.8610 C 0 0 0 0 0 3 0 0 0 0 0 0
512 32.0490 -38.9180 80.0730 C 0 0 0 0 0 3 0 0 0 0 0 0
513 32.1990 -40.0210 79.2400 C 0 0 0 0 0 3 0 0 0 0 0 0
514 34.0870 -45.2390 75.8130 O 0 0 0 0 0 0 0 0 0 0 0 0
515 33.6280 -46.0800 73.6550 C 0 0 0 0 0 1 0 0 0 0 0 0
516 34.4040 -45.0340 74.4410 C 0 0 2 0 0 3 0 0 0 0 0 0
517 35.9180 -45.1470 74.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
518 36.4550 -46.1740 74.7550 O 0 0 0 0 0 1 0 0 0 0 0 0
519 36.5160 -44.2200 73.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
520 1 6 2 0 0 0 0
521 1 2 1 0 0 0 0
522 2 3 2 0 0 0 0
523 3 4 1 0 0 0 0
524 4 7 1 0 0 0 0
525 5 4 2 0 0 0 0
526 6 5 1 0 0 0 0
527 7 12 2 0 0 0 0
528 7 8 1 0 0 0 0
529 8 9 2 0 0 0 0
530 9 10 1 0 0 0 0
531 11 10 2 0 0 0 0
532 12 11 1 0 0 0 0
533 13 1 1 0 0 0 0
534 15 14 1 6 0 0 0
535 15 13 1 0 0 0 0
536 16 15 1 0 0 0 0
537 16 17 1 0 0 0 0
538 18 16 2 0 0 0 0
539 M END
540 > <MODEL>
541 8
542
543 > <REMARK>
544 VINA RESULT: -5.1 4.047 6.722
545 Name =
546 5 active torsions:
547 status: ('A' for Active; 'I' for Inactive)
548 1 A between atoms: C_1 and C_8
549 2 A between atoms: C_2 and C_13
550 3 A between atoms: C_8 and C_9
551 4 A between atoms: C_8 and O_18
552 5 A between atoms: C_10 and O_18
553 x y z vdW Elec q Type
554 _______ _______ _______ _____ _____ ______ ____
555
556 > <TORSDO>
557 F 4
558
559 > <SCORE>
560 -5.1
561
562 > <RMSD_LB>
563 4.047
564
565 > <RMSD_UB>
566 6.722
567
568 $$$$
569 =
570 OpenBabel07272015383D
571
572 18 19 0 0 1 0 0 0 0 0999 V2000
573 34.7830 -43.5140 77.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
574 35.4850 -42.9340 78.5520 C 0 0 0 0 0 3 0 0 0 0 0 0
575 34.8800 -41.9340 79.2970 C 0 0 0 0 0 3 0 0 0 0 0 0
576 33.5800 -41.4840 79.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
577 32.9010 -42.0860 77.9530 C 0 0 0 0 0 3 0 0 0 0 0 0
578 33.4900 -43.0900 77.1990 C 0 0 0 0 0 3 0 0 0 0 0 0
579 32.9520 -40.4040 79.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
580 31.6620 -39.9490 79.5500 C 0 0 0 0 0 3 0 0 0 0 0 0
581 31.0700 -38.9400 80.3000 C 0 0 0 0 0 3 0 0 0 0 0 0
582 31.7620 -38.3580 81.3500 C 0 0 0 0 0 3 0 0 0 0 0 0
583 33.0380 -38.7940 81.6500 C 0 0 0 0 0 3 0 0 0 0 0 0
584 33.6320 -39.8030 80.9010 C 0 0 0 0 0 3 0 0 0 0 0 0
585 35.3540 -44.5150 76.7420 O 0 0 0 0 0 0 0 0 0 0 0 0
586 35.8330 -45.5620 74.6810 C 0 0 0 0 0 1 0 0 0 0 0 0
587 35.7350 -44.2270 75.4010 C 0 0 2 0 0 3 0 0 0 0 0 0
588 37.0480 -43.4510 75.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
589 37.0400 -42.2980 74.9780 O 0 0 0 0 0 0 0 0 0 0 0 0
590 38.0320 -44.0110 75.9720 O 0 0 0 0 0 1 0 0 0 0 0 0
591 1 2 1 0 0 0 0
592 2 3 2 0 0 0 0
593 4 3 1 0 0 0 0
594 4 7 1 0 0 0 0
595 5 4 2 0 0 0 0
596 6 1 2 0 0 0 0
597 6 5 1 0 0 0 0
598 7 12 1 0 0 0 0 255 7 12 1 0 0 0 0
599 8 7 2 0 0 0 0 256 8 7 2 0 0 0 0
600 8 9 1 0 0 0 0 257 8 9 1 0 0 0 0
601 9 10 2 0 0 0 0 258 9 10 2 0 0 0 0
602 10 11 1 0 0 0 0 259 10 11 1 0 0 0 0
603 12 11 2 0 0 0 0 260 12 11 2 0 0 0 0
604 13 1 1 0 0 0 0 261 13 1 1 0 0 0 0
605 15 14 1 6 0 0 0 262 15 14 1 6 0 0 0
263 15 13 1 0 0 0 0
264 16 17 1 0 0 0 0
265 16 15 1 0 0 0 0
266 18 16 2 0 0 0 0
267 M END
268 > <MODEL>
269 4
270
271 > <REMARK>
272 VINA RESULT: -5.684 4.412 7.709
273 INTER + INTRA: -7.612
274 INTER: -6.951
275 INTRA: -0.661
276 UNBOUND: -0.599
277 Name =
278 5 active torsions:
279 status: ('A' for Active; 'I' for Inactive)
280 1 A between atoms: C_1 and C_8
281 2 A between atoms: C_2 and C_13
282 3 A between atoms: C_8 and C_9
283 4 A between atoms: C_8 and O_18
284 5 A between atoms: C_10 and O_18
285 x y z vdW Elec q Type
286 _______ _______ _______ _____ _____ ______ ____
287
288 > <TORSDO>
289 F 4
290
291 > <SCORE>
292 -5.684
293
294 > <RMSD_LB>
295 4.412
296
297 > <RMSD_UB>
298 7.709
299
300 $$$$
301 =
302 OpenBabel11082111323D
303
304 18 19 0 0 1 0 0 0 0 0999 V2000
305 35.3500 -45.2210 74.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
306 34.3590 -45.4960 73.6940 C 0 0 0 0 0 3 0 0 0 0 0 0
307 33.0400 -45.1610 73.9650 C 0 0 0 0 0 3 0 0 0 0 0 0
308 32.6770 -44.5500 75.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
309 33.6970 -44.2890 76.0980 C 0 0 0 0 0 3 0 0 0 0 0 0
310 35.0210 -44.6130 75.8440 C 0 0 0 0 0 3 0 0 0 0 0 0
311 31.2600 -44.1890 75.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
312 30.7700 -44.1720 76.7790 C 0 0 0 0 0 3 0 0 0 0 0 0
313 29.4490 -43.8280 77.0430 C 0 0 0 0 0 3 0 0 0 0 0 0
314 28.5950 -43.4870 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0
315 29.0590 -43.4980 74.7080 C 0 0 0 0 0 3 0 0 0 0 0 0
316 30.3780 -43.8420 74.4410 C 0 0 0 0 0 3 0 0 0 0 0 0
317 36.6550 -45.5620 74.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
318 37.7220 -43.9640 72.9810 C 0 0 0 0 0 1 0 0 0 0 0 0
319 37.6500 -44.5450 74.3850 C 0 0 2 0 0 3 0 0 0 0 0 0
320 38.9520 -45.1860 74.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
321 39.1810 -46.3600 74.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
322 39.6930 -44.4940 75.5810 O 0 0 0 0 0 1 0 0 0 0 0 0
323 1 6 1 0 0 0 0
324 2 3 1 0 0 0 0
325 2 1 2 0 0 0 0
326 3 4 2 0 0 0 0
327 4 7 1 0 0 0 0
328 4 5 1 0 0 0 0
329 6 5 2 0 0 0 0
330 7 8 1 0 0 0 0
331 8 9 2 0 0 0 0
332 10 9 1 0 0 0 0
333 11 10 2 0 0 0 0
334 12 11 1 0 0 0 0
335 12 7 2 0 0 0 0
336 13 15 1 0 0 0 0
337 13 1 1 0 0 0 0
338 15 14 1 6 0 0 0
606 15 16 1 0 0 0 0 339 15 16 1 0 0 0 0
607 15 13 1 0 0 0 0
608 16 18 1 0 0 0 0 340 16 18 1 0 0 0 0
609 17 16 2 0 0 0 0 341 17 16 2 0 0 0 0
610 M END 342 M END
611 > <MODEL> 343 > <MODEL>
344 5
345
346 > <REMARK>
347 VINA RESULT: -5.628 2.153 3.232
348 INTER + INTRA: -7.543
349 INTER: -6.906
350 INTRA: -0.637
351 UNBOUND: -0.599
352 Name =
353 5 active torsions:
354 status: ('A' for Active; 'I' for Inactive)
355 1 A between atoms: C_1 and C_8
356 2 A between atoms: C_2 and C_13
357 3 A between atoms: C_8 and C_9
358 4 A between atoms: C_8 and O_18
359 5 A between atoms: C_10 and O_18
360 x y z vdW Elec q Type
361 _______ _______ _______ _____ _____ ______ ____
362
363 > <TORSDO>
364 F 4
365
366 > <SCORE>
367 -5.628
368
369 > <RMSD_LB>
370 2.153
371
372 > <RMSD_UB>
373 3.232
374
375 $$$$
376 =
377 OpenBabel11082111323D
378
379 18 19 0 0 1 0 0 0 0 0999 V2000
380 31.8300 -44.9110 74.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
381 32.5120 -45.6370 73.2890 C 0 0 0 0 0 3 0 0 0 0 0 0
382 33.8890 -45.7830 73.3740 C 0 0 0 0 0 3 0 0 0 0 0 0
383 34.6180 -45.2100 74.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
384 33.9030 -44.4850 75.3880 C 0 0 0 0 0 3 0 0 0 0 0 0
385 32.5270 -44.3320 75.3210 C 0 0 0 0 0 3 0 0 0 0 0 0
386 36.0990 -45.3610 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
387 36.6820 -46.4760 75.1330 C 0 0 0 0 0 3 0 0 0 0 0 0
388 38.0640 -46.6080 75.2110 C 0 0 0 0 0 3 0 0 0 0 0 0
389 38.8900 -45.6400 74.6750 C 0 0 0 0 0 3 0 0 0 0 0 0
390 38.3350 -44.5270 74.0650 C 0 0 0 0 0 3 0 0 0 0 0 0
391 36.9540 -44.3930 73.9860 C 0 0 0 0 0 3 0 0 0 0 0 0
392 30.4630 -44.7730 74.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
393 28.6050 -43.3530 74.4840 C 0 0 0 0 0 1 0 0 0 0 0 0
394 29.9300 -43.5180 73.7570 C 0 0 2 0 0 3 0 0 0 0 0 0
395 29.8030 -43.5410 72.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
396 28.9170 -44.2640 71.7400 O 0 0 0 0 0 1 0 0 0 0 0 0
397 30.6100 -42.8440 71.5920 O 0 0 0 0 0 0 0 0 0 0 0 0
398 1 6 1 0 0 0 0
399 2 3 1 0 0 0 0
400 2 1 2 0 0 0 0
401 3 4 2 0 0 0 0
402 4 7 1 0 0 0 0
403 4 5 1 0 0 0 0
404 6 5 2 0 0 0 0
405 7 8 1 0 0 0 0
406 8 9 2 0 0 0 0
407 10 9 1 0 0 0 0
408 11 10 2 0 0 0 0
409 12 11 1 0 0 0 0
410 12 7 2 0 0 0 0
411 13 1 1 0 0 0 0
412 15 13 1 0 0 0 0
413 15 14 1 1 0 0 0
414 16 15 1 0 0 0 0
415 17 16 1 0 0 0 0
416 18 16 2 0 0 0 0
417 M END
418 > <MODEL>
419 6
420
421 > <REMARK>
422 VINA RESULT: -5.566 3.268 6.816
423 INTER + INTRA: -7.467
424 INTER: -6.864
425 INTRA: -0.603
426 UNBOUND: -0.599
427 Name =
428 5 active torsions:
429 status: ('A' for Active; 'I' for Inactive)
430 1 A between atoms: C_1 and C_8
431 2 A between atoms: C_2 and C_13
432 3 A between atoms: C_8 and C_9
433 4 A between atoms: C_8 and O_18
434 5 A between atoms: C_10 and O_18
435 x y z vdW Elec q Type
436 _______ _______ _______ _____ _____ ______ ____
437
438 > <TORSDO>
439 F 4
440
441 > <SCORE>
442 -5.566
443
444 > <RMSD_LB>
445 3.268
446
447 > <RMSD_UB>
448 6.816
449
450 $$$$
451 =
452 OpenBabel11082111323D
453
454 18 19 0 0 1 0 0 0 0 0999 V2000
455 36.0730 -42.0880 76.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
456 36.2330 -40.7130 77.0420 C 0 0 0 0 0 3 0 0 0 0 0 0
457 35.6920 -40.0890 78.1560 C 0 0 0 0 0 3 0 0 0 0 0 0
458 34.9800 -40.8120 79.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
459 34.8350 -42.1930 78.9210 C 0 0 0 0 0 3 0 0 0 0 0 0
460 35.3720 -42.8340 77.8150 C 0 0 0 0 0 3 0 0 0 0 0 0
461 34.3940 -40.1470 80.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
462 33.0390 -40.2790 80.6420 C 0 0 0 0 0 3 0 0 0 0 0 0
463 32.5070 -39.6580 81.7670 C 0 0 0 0 0 3 0 0 0 0 0 0
464 33.3120 -38.9030 82.5970 C 0 0 0 0 0 3 0 0 0 0 0 0
465 34.6570 -38.7590 82.2980 C 0 0 0 0 0 3 0 0 0 0 0 0
466 35.1910 -39.3780 81.1750 C 0 0 0 0 0 3 0 0 0 0 0 0
467 36.6130 -42.6930 75.7580 O 0 0 0 0 0 0 0 0 0 0 0 0
468 38.7030 -43.7850 75.6280 C 0 0 0 0 0 1 0 0 0 0 0 0
469 37.2190 -43.9730 75.9010 C 0 0 2 0 0 3 0 0 0 0 0 0
470 36.5250 -44.9230 74.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
471 36.6700 -46.1480 75.1130 O 0 0 0 0 0 1 0 0 0 0 0 0
472 35.8730 -44.4050 74.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
473 1 2 2 0 0 0 0
474 1 6 1 0 0 0 0
475 2 3 1 0 0 0 0
476 3 4 2 0 0 0 0
477 4 7 1 0 0 0 0
478 5 4 1 0 0 0 0
479 6 5 2 0 0 0 0
480 7 8 2 0 0 0 0
481 7 12 1 0 0 0 0
482 8 9 1 0 0 0 0
483 9 10 2 0 0 0 0
484 11 10 1 0 0 0 0
485 12 11 2 0 0 0 0
486 13 15 1 0 0 0 0
487 13 1 1 0 0 0 0
488 15 14 1 6 0 0 0
489 16 17 1 0 0 0 0
490 16 15 1 0 0 0 0
491 18 16 2 0 0 0 0
492 M END
493 > <MODEL>
494 7
495
496 > <REMARK>
497 VINA RESULT: -5.054 4.898 7.558
498 INTER + INTRA: -6.834
499 INTER: -6.216
500 INTRA: -0.618
501 UNBOUND: -0.599
502 Name =
503 5 active torsions:
504 status: ('A' for Active; 'I' for Inactive)
505 1 A between atoms: C_1 and C_8
506 2 A between atoms: C_2 and C_13
507 3 A between atoms: C_8 and C_9
508 4 A between atoms: C_8 and O_18
509 5 A between atoms: C_10 and O_18
510 x y z vdW Elec q Type
511 _______ _______ _______ _____ _____ ______ ____
512
513 > <TORSDO>
514 F 4
515
516 > <SCORE>
517 -5.054
518
519 > <RMSD_LB>
520 4.898
521
522 > <RMSD_UB>
523 7.558
524
525 $$$$
526 =
527 OpenBabel11082111323D
528
529 18 19 0 0 1 0 0 0 0 0999 V2000
530 35.0670 -40.4790 79.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
531 35.8110 -40.2590 77.8560 C 0 0 0 0 0 3 0 0 0 0 0 0
532 36.1340 -41.3250 77.0300 C 0 0 0 0 0 3 0 0 0 0 0 0
533 35.7280 -42.6310 77.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
534 34.9820 -42.8200 78.5070 C 0 0 0 0 0 3 0 0 0 0 0 0
535 34.6480 -41.7650 79.3430 C 0 0 0 0 0 3 0 0 0 0 0 0
536 36.0730 -43.7830 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
537 37.3650 -44.3200 76.4220 C 0 0 0 0 0 3 0 0 0 0 0 0
538 37.6720 -45.3970 75.5980 C 0 0 0 0 0 3 0 0 0 0 0 0
539 36.7010 -45.9660 74.7980 C 0 0 0 0 0 3 0 0 0 0 0 0
540 35.4150 -45.4490 74.8110 C 0 0 0 0 0 3 0 0 0 0 0 0
541 35.1060 -44.3720 75.6330 C 0 0 0 0 0 3 0 0 0 0 0 0
542 34.7570 -39.4100 79.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
543 32.5970 -38.4940 80.0970 C 0 0 0 0 0 1 0 0 0 0 0 0
544 33.6020 -39.4920 80.6530 C 0 0 2 0 0 3 0 0 0 0 0 0
545 34.0380 -39.1980 82.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
546 35.1750 -38.7150 82.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
547 33.2290 -39.4780 82.9910 O 0 0 0 0 0 1 0 0 0 0 0 0
548 1 6 1 0 0 0 0
549 1 13 1 0 0 0 0
550 2 1 2 0 0 0 0
551 3 4 2 0 0 0 0
552 3 2 1 0 0 0 0
553 4 5 1 0 0 0 0
554 5 6 2 0 0 0 0
555 7 4 1 0 0 0 0
556 8 7 1 0 0 0 0
557 9 8 2 0 0 0 0
558 10 11 2 0 0 0 0
559 10 9 1 0 0 0 0
560 11 12 1 0 0 0 0
561 12 7 2 0 0 0 0
562 13 15 1 0 0 0 0
563 15 14 1 6 0 0 0
564 15 16 1 0 0 0 0
565 16 17 2 0 0 0 0
566 16 18 1 0 0 0 0
567 M END
568 > <MODEL>
569 8
570
571 > <REMARK>
572 VINA RESULT: -5.021 4.808 7.215
573 INTER + INTRA: -6.794
574 INTER: -6.177
575 INTRA: -0.616
576 UNBOUND: -0.599
577 Name =
578 5 active torsions:
579 status: ('A' for Active; 'I' for Inactive)
580 1 A between atoms: C_1 and C_8
581 2 A between atoms: C_2 and C_13
582 3 A between atoms: C_8 and C_9
583 4 A between atoms: C_8 and O_18
584 5 A between atoms: C_10 and O_18
585 x y z vdW Elec q Type
586 _______ _______ _______ _____ _____ ______ ____
587
588 > <TORSDO>
589 F 4
590
591 > <SCORE>
592 -5.021
593
594 > <RMSD_LB>
595 4.808
596
597 > <RMSD_UB>
598 7.215
599
600 $$$$
601 =
602 OpenBabel11082111323D
603
604 18 19 0 0 1 0 0 0 0 0999 V2000
605 35.9180 -43.7410 76.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
606 36.4970 -42.4730 76.7170 C 0 0 0 0 0 3 0 0 0 0 0 0
607 35.9420 -41.4470 77.4660 C 0 0 0 0 0 3 0 0 0 0 0 0
608 34.8020 -41.6540 78.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
609 34.2420 -42.9390 78.2540 C 0 0 0 0 0 3 0 0 0 0 0 0
610 34.7850 -43.9780 77.5140 C 0 0 0 0 0 3 0 0 0 0 0 0
611 34.1990 -40.5530 79.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
612 32.9130 -40.0720 78.7940 C 0 0 0 0 0 3 0 0 0 0 0 0
613 32.3600 -39.0500 79.5580 C 0 0 0 0 0 3 0 0 0 0 0 0
614 33.0710 -38.4950 80.6040 C 0 0 0 0 0 3 0 0 0 0 0 0
615 34.3470 -38.9560 80.8840 C 0 0 0 0 0 3 0 0 0 0 0 0
616 34.9020 -39.9770 80.1220 C 0 0 0 0 0 3 0 0 0 0 0 0
617 36.4790 -44.7490 75.9880 O 0 0 0 0 0 0 0 0 0 0 0 0
618 35.2510 -45.5320 74.1300 C 0 0 0 0 0 1 0 0 0 0 0 0
619 36.4170 -44.6610 74.5700 C 0 0 2 0 0 3 0 0 0 0 0 0
620 37.7680 -45.1100 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
621 38.2270 -46.1950 74.4260 O 0 0 0 0 0 1 0 0 0 0 0 0
622 38.3290 -44.3480 73.2080 O 0 0 0 0 0 0 0 0 0 0 0 0
623 1 6 1 0 0 0 0
624 2 1 2 0 0 0 0
625 2 3 1 0 0 0 0
626 3 4 2 0 0 0 0
627 4 5 1 0 0 0 0
628 4 7 1 0 0 0 0
629 6 5 2 0 0 0 0
630 7 12 1 0 0 0 0
631 8 7 2 0 0 0 0
632 8 9 1 0 0 0 0
633 9 10 2 0 0 0 0
634 10 11 1 0 0 0 0
635 12 11 2 0 0 0 0
636 13 1 1 0 0 0 0
637 15 14 1 6 0 0 0
638 15 13 1 0 0 0 0
639 16 17 1 0 0 0 0
640 16 15 1 0 0 0 0
641 18 16 2 0 0 0 0
642 M END
643 > <MODEL>
612 9 644 9
613 645
614 > <REMARK> 646 > <REMARK>
615 VINA RESULT: -5.0 4.531 6.799 647 VINA RESULT: -4.647 4.120 6.702
616 Name = 648 INTER + INTRA: -6.333
617 5 active torsions: 649 INTER: -5.734
618 status: ('A' for Active; 'I' for Inactive) 650 INTRA: -0.599
619 1 A between atoms: C_1 and C_8 651 UNBOUND: -0.599
620 2 A between atoms: C_2 and C_13 652 Name =
621 3 A between atoms: C_8 and C_9 653 5 active torsions:
622 4 A between atoms: C_8 and O_18 654 status: ('A' for Active; 'I' for Inactive)
623 5 A between atoms: C_10 and O_18 655 1 A between atoms: C_1 and C_8
624 x y z vdW Elec q Type 656 2 A between atoms: C_2 and C_13
625 _______ _______ _______ _____ _____ ______ ____ 657 3 A between atoms: C_8 and C_9
626 658 4 A between atoms: C_8 and O_18
627 > <TORSDO> 659 5 A between atoms: C_10 and O_18
628 F 4 660 x y z vdW Elec q Type
629 661 _______ _______ _______ _____ _____ ______ ____
630 > <SCORE> 662
631 -5.0 663 > <TORSDO>
632 664 F 4
633 > <RMSD_LB> 665
634 4.531 666 > <SCORE>
635 667 -4.647
636 > <RMSD_UB> 668
637 6.799 669 > <RMSD_LB>
638 670 4.120
639 $$$$ 671
672 > <RMSD_UB>
673 6.702
674
675 $$$$