Mercurial > repos > bgruening > autodock_vina

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

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"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 7b2f205b3f68
children
comparison
equal deleted inserted replaced
8:7a871df65202 9:90ea16534012
1 = 1 =
2 OpenBabel09251908563D 2 OpenBabel11082111343D
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 34.9280 -44.6820 75.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 5 34.9490 -44.7080 75.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
6 33.7190 -44.2180 75.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 6 33.7180 -44.3220 75.8670 C 0 0 0 0 0 3 0 0 0 0 0 0
7 32.5470 -44.4040 75.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 7 32.5580 -44.5340 75.1370 C 0 0 0 0 0 3 0 0 0 0 0 0
8 32.5480 -45.0510 73.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 8 32.5940 -45.1310 73.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
9 33.7800 -45.5040 73.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 9 33.8490 -45.5070 73.3680 C 0 0 0 0 0 3 0 0 0 0 0 0
10 34.9620 -45.3300 74.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 10 35.0180 -45.3060 74.0850 C 0 0 0 0 0 3 0 0 0 0 0 0
11 31.2900 -45.2520 73.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 11 31.3510 -45.3610 73.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
12 30.1270 -44.5310 73.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 12 30.1650 -44.6760 73.3650 C 0 0 0 0 0 3 0 0 0 0 0 0
13 28.9630 -44.7240 72.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 13 29.0150 -44.8950 72.6160 C 0 0 0 0 0 3 0 0 0 0 0 0
14 28.9360 -45.6290 71.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 14 29.0230 -45.7920 71.5650 C 0 0 0 0 0 3 0 0 0 0 0 0
15 30.0760 -46.3550 71.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 15 30.1860 -46.4820 71.2650 C 0 0 0 0 0 3 0 0 0 0 0 0
16 31.2400 -46.1640 72.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 16 31.3380 -46.2650 72.0130 C 0 0 0 0 0 3 0 0 0 0 0 0
17 36.0850 -44.4870 76.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 17 36.0930 -44.4880 76.0770 O 0 0 0 0 0 0 0 0 0 0 0 0
18 38.4290 -44.6740 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 18 38.4340 -44.6680 76.3240 C 0 0 0 0 0 1 0 0 0 0 0 0
19 37.2990 -44.2490 75.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 19 37.3140 -44.2430 75.3870 C 0 0 2 0 0 3 0 0 0 0 0 0
20 37.3310 -42.7720 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 20 37.3460 -42.7640 75.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
21 37.7150 -42.4760 73.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 21 36.9770 -41.9410 75.8770 O 0 0 0 0 0 1 0 0 0 0 0 0
22 36.9860 -41.9560 75.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 22 37.7250 -42.4800 73.8630 O 0 0 0 0 0 0 0 0 0 0 0 0
23 1 2 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 3 2 2 0 0 0 0 25 3 2 2 0 0 0 0
26 4 3 1 0 0 0 0 26 4 3 1 0 0 0 0
27 5 4 2 0 0 0 0 27 5 4 2 0 0 0 0
35 11 12 1 0 0 0 0 35 11 12 1 0 0 0 0
36 12 7 2 0 0 0 0 36 12 7 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: -6.367 0.000 0.000
48 Name = 48 INTER + INTRA: -8.455
49 5 active torsions: 49 INTER: -7.819
50 status: ('A' for Active; 'I' for Inactive) 50 INTRA: -0.635
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 -6.367
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 OpenBabel09251908563D 77 OpenBabel11082111343D
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 31.9300 -45.2520 74.0180 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 32.3420 -44.4800 75.1030 C 0 0 0 0 0 0 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 33.6900 -44.4000 75.4200 C 0 0 0 0 0 0 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 34.6560 -45.0850 74.6710 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 34.2090 -45.8540 73.5870 C 0 0 0 0 0 0 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 32.8670 -45.9430 73.2530 C 0 0 0 0 0 0 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 36.1070 -45.0040 75.0080 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 36.9740 -46.0760 74.7690 C 0 0 0 0 0 0 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 38.3250 -45.9860 75.0820 C 0 0 0 0 0 0 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 38.8420 -44.8280 75.6300 C 0 0 0 0 0 0 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 38.0010 -43.7540 75.8750 C 0 0 0 0 0 0 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 36.6500 -43.8410 75.5640 C 0 0 0 0 0 0 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 30.5870 -45.3240 73.7170 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 29.0480 -43.9840 72.5310 C 0 0 0 0 0 0 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 30.1640 -45.0070 72.3960 C 0 0 2 0 0 0 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 29.7340 -46.3080 71.7240 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 28.6180 -46.7750 72.0260 O 0 0 0 0 0 0 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 30.5400 -46.8260 70.9270 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 2 2 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
100 2 1 2 0 0 0 0
101 3 4 2 0 0 0 0
96 4 7 1 0 0 0 0 102 4 7 1 0 0 0 0
97 4 3 2 0 0 0 0 103 4 5 1 0 0 0 0
98 5 4 1 0 0 0 0
99 6 5 2 0 0 0 0 104 6 5 2 0 0 0 0
100 6 1 1 0 0 0 0
101 7 12 1 0 0 0 0 105 7 12 1 0 0 0 0
102 8 7 2 0 0 0 0 106 8 7 2 0 0 0 0
103 8 9 1 0 0 0 0 107 8 9 1 0 0 0 0
104 9 10 2 0 0 0 0 108 9 10 2 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
114 16 18 1 0 0 0 0
115 16 15 1 0 0 0 0
116 17 16 2 0 0 0 0
117 M END
118 > <MODEL>
119 2
120
121 > <REMARK>
122 VINA RESULT: -5.833 3.243 7.233
123 INTER + INTRA: -7.796
124 INTER: -7.263
125 INTRA: -0.534
126 UNBOUND: -0.599
127 Name =
128 5 active torsions:
129 status: ('A' for Active; 'I' for Inactive)
130 1 A between atoms: C_1 and C_8
131 2 A between atoms: C_2 and C_13
132 3 A between atoms: C_8 and C_9
133 4 A between atoms: C_8 and O_18
134 5 A between atoms: C_10 and O_18
135 x y z vdW Elec q Type
136 _______ _______ _______ _____ _____ ______ ____
137
138 > <TORSDO>
139 F 4
140
141 > <SCORE>
142 -5.833
143
144 > <RMSD_LB>
145 3.243
146
147 > <RMSD_UB>
148 7.233
149
150 $$$$
151 =
152 OpenBabel11082111343D
153
154 18 19 0 0 1 0 0 0 0 0999 V2000
155 31.4720 -45.0480 73.6690 C 0 0 0 0 0 0 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
157 33.7640 -45.7080 73.3520 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
159 33.1320 -44.4530 75.2930 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
161 35.5500 -45.1060 75.0320 C 0 0 0 0 0 0 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
163 37.4030 -44.0680 76.2050 C 0 0 0 0 0 3 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
165 37.6950 -46.2290 75.2270 C 0 0 0 0 0 3 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
167 30.1710 -45.0350 73.2170 O 0 0 0 0 0 0 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
173 1 6 1 0 0 0 0
174 2 3 1 0 0 0 0
175 2 1 2 0 0 0 0
176 3 4 2 0 0 0 0
177 4 7 1 0 0 0 0
178 4 5 1 0 0 0 0
179 6 5 2 0 0 0 0
180 7 8 1 0 0 0 0
181 8 9 2 0 0 0 0
182 10 9 1 0 0 0 0
183 11 10 2 0 0 0 0
184 12 7 2 0 0 0 0
185 12 11 1 0 0 0 0
186 13 1 1 0 0 0 0
187 15 14 1 1 0 0 0
188 15 13 1 0 0 0 0
189 16 15 1 0 0 0 0
190 16 17 1 0 0 0 0
191 18 16 2 0 0 0 0
192 M END
193 > <MODEL>
194 3
195
196 > <REMARK>
197 VINA RESULT: -5.755 3.616 7.208
198 INTER + INTRA: -7.700
199 INTER: -7.033
200 INTRA: -0.667
201 UNBOUND: -0.599
202 Name =
203 5 active torsions:
204 status: ('A' for Active; 'I' for Inactive)
205 1 A between atoms: C_1 and C_8
206 2 A between atoms: C_2 and C_13
207 3 A between atoms: C_8 and C_9
208 4 A between atoms: C_8 and O_18
209 5 A between atoms: C_10 and O_18
210 x y z vdW Elec q Type
211 _______ _______ _______ _____ _____ ______ ____
212
213 > <TORSDO>
214 F 4
215
216 > <SCORE>
217 -5.755
218
219 > <RMSD_LB>
220 3.616
221
222 > <RMSD_UB>
223 7.208
224
225 $$$$
226 =
227 OpenBabel11082111343D
228
229 18 19 0 0 1 0 0 0 0 0999 V2000
230 29.8880 -45.4230 72.1370 C 0 0 0 0 0 0 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
232 32.1430 -46.1140 72.6110 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
234 31.1060 -44.4060 73.9330 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
236 33.4690 -45.0730 74.4920 C 0 0 0 0 0 0 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
238 35.8670 -45.3240 74.7680 C 0 0 0 0 0 3 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
240 34.5670 -44.4230 76.5600 C 0 0 0 0 0 3 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
242 28.7500 -45.5440 71.3710 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
244 28.8770 -45.5520 69.9530 C 0 0 2 0 0 3 0 0 0 0 0 0
245 28.1970 -46.8160 69.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
246 28.8390 -47.8830 69.4870 O 0 0 0 0 0 1 0 0 0 0 0 0
247 27.0450 -46.6900 68.9770 O 0 0 0 0 0 0 0 0 0 0 0 0
248 1 6 1 0 0 0 0
249 2 1 2 0 0 0 0
250 2 3 1 0 0 0 0
251 3 4 2 0 0 0 0
252 4 5 1 0 0 0 0
253 4 7 1 0 0 0 0
254 6 5 2 0 0 0 0
255 7 12 1 0 0 0 0
256 8 7 2 0 0 0 0
257 8 9 1 0 0 0 0
258 9 10 2 0 0 0 0
259 10 11 1 0 0 0 0
260 12 11 2 0 0 0 0
261 13 1 1 0 0 0 0
262 15 14 1 6 0 0 0
263 15 13 1 0 0 0 0
110 16 17 1 0 0 0 0 264 16 17 1 0 0 0 0
111 16 15 1 0 0 0 0 265 16 15 1 0 0 0 0
112 18 16 2 0 0 0 0 266 18 16 2 0 0 0 0
113 M END 267 M END
114 > <MODEL> 268 > <MODEL>
115 2 269 4
116 270
117 > <REMARK> 271 > <REMARK>
118 VINA RESULT: -5.8 3.273 7.169 272 VINA RESULT: -5.684 4.392 7.779
119 Name = 273 INTER + INTRA: -7.612
120 5 active torsions: 274 INTER: -6.951
121 status: ('A' for Active; 'I' for Inactive) 275 INTRA: -0.661
122 1 A between atoms: C_1 and C_8 276 UNBOUND: -0.599
123 2 A between atoms: C_2 and C_13 277 Name =
124 3 A between atoms: C_8 and C_9 278 5 active torsions:
125 4 A between atoms: C_8 and O_18 279 status: ('A' for Active; 'I' for Inactive)
126 5 A between atoms: C_10 and O_18 280 1 A between atoms: C_1 and C_8
127 x y z vdW Elec q Type 281 2 A between atoms: C_2 and C_13
128 _______ _______ _______ _____ _____ ______ ____ 282 3 A between atoms: C_8 and C_9
129 283 4 A between atoms: C_8 and O_18
130 > <TORSDO> 284 5 A between atoms: C_10 and O_18
131 F 4 285 x y z vdW Elec q Type
132 286 _______ _______ _______ _____ _____ ______ ____
133 > <SCORE> 287
134 -5.8 288 > <TORSDO>
135 289 F 4
136 > <RMSD_LB> 290
137 3.273 291 > <SCORE>
138 292 -5.684
139 > <RMSD_UB> 293
140 7.169 294 > <RMSD_LB>
141 295 4.392
142 $$$$ 296
143 = 297 > <RMSD_UB>
144 OpenBabel09251908563D 298 7.779
145 299
146 18 19 0 0 1 0 0 0 0 0999 V2000 300 $$$$
147 34.0020 -41.9370 79.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 301 =
148 35.0170 -42.8150 78.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 302 OpenBabel11082111343D
149 34.8240 -43.6790 77.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 303
150 33.6200 -43.6940 76.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 304 18 19 0 0 1 0 0 0 0 0999 V2000
151 32.6170 -42.7990 77.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 305 35.3500 -45.2210 74.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
152 32.7940 -41.9260 78.3210 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
153 33.4050 -44.6220 75.7090 C 0 0 0 0 0 0 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
154 32.1490 -45.1780 75.4440 C 0 0 0 0 0 0 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
155 31.9610 -46.0370 74.3670 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
156 33.0130 -46.3520 73.5300 C 0 0 0 0 0 0 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
157 34.2660 -45.8130 73.7740 C 0 0 0 0 0 0 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
158 34.4570 -44.9540 74.8500 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
159 34.2070 -41.0870 80.0790 O 0 0 0 0 0 0 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
160 36.0800 -39.6510 80.1530 C 0 0 0 0 0 0 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
161 34.6000 -39.7440 79.8160 C 0 0 2 0 0 0 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
162 33.7150 -38.8300 80.6580 C 0 0 0 0 0 0 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
163 34.0490 -38.6300 81.8420 O 0 0 0 0 0 0 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
164 32.7030 -38.3580 80.1040 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
165 1 13 1 0 0 0 0 319 37.6500 -44.5450 74.3850 C 0 0 2 0 0 3 0 0 0 0 0 0
166 2 1 1 0 0 0 0 320 38.9520 -45.1860 74.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
167 3 2 2 0 0 0 0 321 39.1810 -46.3600 74.5030 O 0 0 0 0 0 0 0 0 0 0 0 0
168 4 5 2 0 0 0 0 322 39.6930 -44.4940 75.5810 O 0 0 0 0 0 1 0 0 0 0 0 0
169 4 3 1 0 0 0 0 323 1 6 1 0 0 0 0
170 5 6 1 0 0 0 0 324 2 3 1 0 0 0 0
171 6 1 2 0 0 0 0 325 2 1 2 0 0 0 0
172 7 4 1 0 0 0 0 326 3 4 2 0 0 0 0
173 8 7 1 0 0 0 0 327 4 7 1 0 0 0 0
174 9 8 2 0 0 0 0 328 4 5 1 0 0 0 0
175 10 11 2 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
176 10 9 1 0 0 0 0 332 10 9 1 0 0 0 0
177 11 12 1 0 0 0 0 333 11 10 2 0 0 0 0
334 12 11 1 0 0 0 0
178 12 7 2 0 0 0 0 335 12 7 2 0 0 0 0
179 15 13 1 0 0 0 0
180 15 14 1 1 0 0 0
181 15 16 1 0 0 0 0
182 16 17 1 0 0 0 0
183 18 16 2 0 0 0 0
184 M END
185 > <MODEL>
186 3
187
188 > <REMARK>
189 VINA RESULT: -5.7 4.148 5.451
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 -5.7
206
207 > <RMSD_LB>
208 4.148
209
210 > <RMSD_UB>
211 5.451
212
213 $$$$
214 =
215 OpenBabel09251908563D
216
217 18 19 0 0 1 0 0 0 0 0999 V2000
218 35.2200 -45.3400 74.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
219 34.9150 -44.7110 75.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
220 33.6060 -44.3450 76.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
221 32.5730 -44.5930 75.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
222 32.9120 -45.2260 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
223 34.2150 -45.6020 73.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
224 31.1630 -44.2010 75.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
225 30.2890 -43.8100 74.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
226 28.9760 -43.4520 74.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
227 28.5050 -43.4850 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
228 29.3540 -43.8680 77.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
229 30.6670 -44.2260 76.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
230 36.5250 -45.6950 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0
231 37.5860 -44.0250 73.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
232 37.5350 -44.6950 74.3960 C 0 0 2 0 0 0 0 0 0 0 0 0
233 38.8370 -45.3820 74.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
234 39.0110 -46.5580 74.4240 O 0 0 0 0 0 0 0 0 0 0 0 0
235 39.6330 -44.7200 75.4920 O 0 0 0 0 0 0 0 0 0 0 0 0
236 1 2 2 0 0 0 0
237 2 3 1 0 0 0 0
238 4 7 1 0 0 0 0
239 4 3 2 0 0 0 0
240 5 4 1 0 0 0 0
241 6 5 2 0 0 0 0
242 6 1 1 0 0 0 0
243 7 12 2 0 0 0 0
244 8 9 2 0 0 0 0
245 8 7 1 0 0 0 0
246 9 10 1 0 0 0 0
247 10 11 2 0 0 0 0
248 12 11 1 0 0 0 0
249 13 15 1 0 0 0 0 336 13 15 1 0 0 0 0
250 13 1 1 0 0 0 0 337 13 1 1 0 0 0 0
251 15 14 1 6 0 0 0 338 15 14 1 6 0 0 0
252 15 16 1 0 0 0 0 339 15 16 1 0 0 0 0
253 16 18 1 0 0 0 0 340 16 18 1 0 0 0 0
254 17 16 2 0 0 0 0 341 17 16 2 0 0 0 0
255 M END 342 M END
256 > <MODEL> 343 > <MODEL>
257 4
258
259 > <REMARK>
260 VINA RESULT: -5.6 2.189 3.077
261 Name =
262 5 active torsions:
263 status: ('A' for Active; 'I' for Inactive)
264 1 A between atoms: C_1 and C_8
265 2 A between atoms: C_2 and C_13
266 3 A between atoms: C_8 and C_9
267 4 A between atoms: C_8 and O_18
268 5 A between atoms: C_10 and O_18
269 x y z vdW Elec q Type
270 _______ _______ _______ _____ _____ ______ ____
271
272 > <TORSDO>
273 F 4
274
275 > <SCORE>
276 -5.6
277
278 > <RMSD_LB>
279 2.189
280
281 > <RMSD_UB>
282 3.077
283
284 $$$$
285 =
286 OpenBabel09251908563D
287
288 18 19 0 0 1 0 0 0 0 0999 V2000
289 35.6950 -45.0300 75.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
290 34.9170 -44.4730 76.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
291 33.5710 -44.2220 76.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
292 32.9690 -44.5150 75.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
293 33.7790 -45.0740 74.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
294 35.1260 -45.3340 74.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
295 31.5230 -44.2470 74.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
296 30.6630 -43.8650 75.9600 C 0 0 0 0 0 0 0 0 0 0 0 0
297 29.3180 -43.6120 75.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
298 28.8050 -43.7240 74.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
299 29.6380 -44.1000 73.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
300 30.9830 -44.3550 73.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
301 37.0310 -45.2710 75.8450 O 0 0 0 0 0 0 0 0 0 0 0 0
302 38.5880 -46.4080 74.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
303 37.9610 -45.0570 74.7890 C 0 0 2 0 0 0 0 0 0 0 0 0
304 38.9600 -44.0030 75.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
305 38.6440 -42.8050 75.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
306 40.0360 -44.4170 75.7310 O 0 0 0 0 0 0 0 0 0 0 0 0
307 1 13 1 0 0 0 0
308 1 2 2 0 0 0 0
309 3 2 1 0 0 0 0
310 4 3 2 0 0 0 0
311 5 6 2 0 0 0 0
312 5 4 1 0 0 0 0
313 6 1 1 0 0 0 0
314 7 4 1 0 0 0 0
315 7 8 2 0 0 0 0
316 9 8 1 0 0 0 0
317 10 9 2 0 0 0 0
318 11 12 2 0 0 0 0
319 11 10 1 0 0 0 0
320 12 7 1 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 18 1 0 0 0 0
325 17 16 2 0 0 0 0
326 M END
327 > <MODEL>
328 5 344 5
329 345
330 > <REMARK> 346 > <REMARK>
331 VINA RESULT: -5.6 1.615 2.210 347 VINA RESULT: -5.628 2.224 3.230
332 Name = 348 INTER + INTRA: -7.543
333 5 active torsions: 349 INTER: -6.906
334 status: ('A' for Active; 'I' for Inactive) 350 INTRA: -0.637
335 1 A between atoms: C_1 and C_8 351 UNBOUND: -0.599
336 2 A between atoms: C_2 and C_13 352 Name =
337 3 A between atoms: C_8 and C_9 353 5 active torsions:
338 4 A between atoms: C_8 and O_18 354 status: ('A' for Active; 'I' for Inactive)
339 5 A between atoms: C_10 and O_18 355 1 A between atoms: C_1 and C_8
340 x y z vdW Elec q Type 356 2 A between atoms: C_2 and C_13
341 _______ _______ _______ _____ _____ ______ ____ 357 3 A between atoms: C_8 and C_9
342 358 4 A between atoms: C_8 and O_18
343 > <TORSDO> 359 5 A between atoms: C_10 and O_18
344 F 4 360 x y z vdW Elec q Type
345 361 _______ _______ _______ _____ _____ ______ ____
346 > <SCORE> 362
347 -5.6 363 > <TORSDO>
348 364 F 4
349 > <RMSD_LB> 365
350 1.615 366 > <SCORE>
351 367 -5.628
352 > <RMSD_UB> 368
353 2.210 369 > <RMSD_LB>
354 370 2.224
355 $$$$ 371
356 = 372 > <RMSD_UB>
357 OpenBabel09251908563D 373 3.230
358 374
359 18 19 0 0 1 0 0 0 0 0999 V2000 375 $$$$
360 35.8490 -42.1210 77.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 376 =
361 36.0250 -40.7420 77.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 377 OpenBabel11082111343D
362 35.4560 -40.0580 78.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 378
363 34.7000 -40.7240 79.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 379 18 19 0 0 1 0 0 0 0 0999 V2000
364 34.5400 -42.1100 79.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 380 31.6600 -44.8230 74.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
365 35.1040 -42.8110 78.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 381 32.3900 -44.3780 75.4660 C 0 0 0 0 0 3 0 0 0 0 0 0
366 34.0830 -39.9930 80.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 382 33.7610 -44.5790 75.5110 C 0 0 0 0 0 3 0 0 0 0 0 0
367 34.8640 -39.2970 81.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 383 34.4370 -45.2270 74.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
368 34.2770 -38.6150 82.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 384 33.6750 -45.6640 73.3760 C 0 0 0 0 0 3 0 0 0 0 0 0
369 32.9040 -38.6050 82.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 385 32.3040 -45.4690 73.3120 C 0 0 0 0 0 3 0 0 0 0 0 0
370 32.1110 -39.2890 81.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 386 35.9120 -45.4480 74.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
371 32.6960 -39.9710 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 387 36.4660 -46.5580 75.1600 C 0 0 0 0 0 3 0 0 0 0 0 0
372 36.4180 -42.7860 76.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 388 37.8420 -46.7550 75.1880 C 0 0 0 0 0 3 0 0 0 0 0 0
373 38.0360 -44.5060 76.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 389 38.6910 -45.8600 74.5680 C 0 0 0 0 0 3 0 0 0 0 0 0
374 36.5460 -44.2020 76.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 390 38.1640 -44.7530 73.9220 C 0 0 0 0 0 3 0 0 0 0 0 0
375 35.7700 -44.7930 75.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 391 36.7890 -44.5530 73.8930 C 0 0 0 0 0 3 0 0 0 0 0 0
376 36.2750 -45.7620 74.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 392 30.2980 -44.6180 74.3350 O 0 0 0 0 0 0 0 0 0 0 0 0
377 34.6870 -44.2500 74.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 393 29.2160 -42.6480 73.6110 C 0 0 0 0 0 1 0 0 0 0 0 0
378 1 2 2 0 0 0 0 394 29.7210 -44.0170 73.1810 C 0 0 2 0 0 3 0 0 0 0 0 0
379 1 6 1 0 0 0 0 395 28.6260 -44.9490 72.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
380 2 3 1 0 0 0 0 396 27.4430 -44.5820 72.8070 O 0 0 0 0 0 1 0 0 0 0 0 0
381 3 4 2 0 0 0 0 397 28.9930 -46.0280 72.1680 O 0 0 0 0 0 0 0 0 0 0 0 0
398 1 2 1 0 0 0 0
399 2 3 2 0 0 0 0
382 4 7 1 0 0 0 0 400 4 7 1 0 0 0 0
383 5 4 1 0 0 0 0 401 4 3 1 0 0 0 0
384 6 5 2 0 0 0 0 402 5 4 2 0 0 0 0
385 7 12 2 0 0 0 0 403 6 5 1 0 0 0 0
404 6 1 2 0 0 0 0
386 7 8 1 0 0 0 0 405 7 8 1 0 0 0 0
387 8 9 2 0 0 0 0 406 8 9 2 0 0 0 0
388 9 10 1 0 0 0 0 407 10 9 1 0 0 0 0
389 11 10 2 0 0 0 0 408 11 10 2 0 0 0 0
390 12 11 1 0 0 0 0 409 12 11 1 0 0 0 0
391 13 15 1 0 0 0 0 410 12 7 2 0 0 0 0
392 13 1 1 0 0 0 0 411 13 1 1 0 0 0 0
393 15 14 1 6 0 0 0 412 15 14 1 1 0 0 0
413 15 13 1 0 0 0 0
414 16 17 1 0 0 0 0
394 16 15 1 0 0 0 0 415 16 15 1 0 0 0 0
395 17 16 2 0 0 0 0 416 18 16 2 0 0 0 0
396 18 16 1 0 0 0 0
397 M END 417 M END
398 > <MODEL> 418 > <MODEL>
399 6 419 6
400 420
401 > <REMARK> 421 > <REMARK>
402 VINA RESULT: -5.2 5.053 7.668 422 VINA RESULT: -5.608 3.503 6.983
403 Name = 423 INTER + INTRA: -7.518
404 5 active torsions: 424 INTER: -6.888
405 status: ('A' for Active; 'I' for Inactive) 425 INTRA: -0.630
406 1 A between atoms: C_1 and C_8 426 UNBOUND: -0.599
407 2 A between atoms: C_2 and C_13 427 Name =
408 3 A between atoms: C_8 and C_9 428 5 active torsions:
409 4 A between atoms: C_8 and O_18 429 status: ('A' for Active; 'I' for Inactive)
410 5 A between atoms: C_10 and O_18 430 1 A between atoms: C_1 and C_8
411 x y z vdW Elec q Type 431 2 A between atoms: C_2 and C_13
412 _______ _______ _______ _____ _____ ______ ____ 432 3 A between atoms: C_8 and C_9
413 433 4 A between atoms: C_8 and O_18
414 > <TORSDO> 434 5 A between atoms: C_10 and O_18
415 F 4 435 x y z vdW Elec q Type
416 436 _______ _______ _______ _____ _____ ______ ____
417 > <SCORE> 437
418 -5.2 438 > <TORSDO>
419 439 F 4
420 > <RMSD_LB> 440
421 5.053 441 > <SCORE>
422 442 -5.608
423 > <RMSD_UB> 443
424 7.668 444 > <RMSD_LB>
425 445 3.503
426 $$$$ 446
427 = 447 > <RMSD_UB>
428 OpenBabel09251908563D 448 6.983
429 449
430 18 19 0 0 1 0 0 0 0 0999 V2000 450 $$$$
431 31.1580 -44.4230 73.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 451 =
432 31.3580 -44.1070 74.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 452 OpenBabel11082111343D
433 32.6040 -44.3040 75.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 453
434 33.6760 -44.8190 74.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 454 18 19 0 0 1 0 0 0 0 0999 V2000
435 33.4420 -45.1290 72.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 455 36.0730 -42.0880 76.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
436 32.2040 -44.9360 72.3420 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
437 35.0180 -45.0350 74.8980 C 0 0 0 0 0 0 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
438 35.8310 -46.1100 74.5210 C 0 0 0 0 0 0 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
439 37.0820 -46.2960 75.0980 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
440 37.5520 -45.4140 76.0500 C 0 0 0 0 0 0 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
441 36.7640 -44.3430 76.4390 C 0 0 0 0 0 0 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
442 35.5130 -44.1540 75.8650 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
443 29.9140 -44.2250 72.5470 O 0 0 0 0 0 0 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
444 28.8130 -46.1110 71.6500 C 0 0 0 0 0 0 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
445 28.8790 -45.1590 72.8340 C 0 0 2 0 0 0 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
446 27.5940 -44.3680 73.0650 C 0 0 0 0 0 0 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
447 27.0710 -44.4300 74.1950 O 0 0 0 0 0 0 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
448 27.1450 -43.7250 72.0960 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
449 1 2 2 0 0 0 0 469 37.2190 -43.9730 75.9010 C 0 0 2 0 0 3 0 0 0 0 0 0
450 2 3 1 0 0 0 0 470 36.5250 -44.9230 74.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
451 4 7 1 0 0 0 0 471 36.6700 -46.1480 75.1130 O 0 0 0 0 0 1 0 0 0 0 0 0
452 4 3 2 0 0 0 0 472 35.8730 -44.4050 74.0020 O 0 0 0 0 0 0 0 0 0 0 0 0
453 5 4 1 0 0 0 0
454 6 5 2 0 0 0 0
455 6 1 1 0 0 0 0
456 7 12 1 0 0 0 0
457 8 7 2 0 0 0 0
458 8 9 1 0 0 0 0
459 9 10 2 0 0 0 0
460 10 11 1 0 0 0 0
461 12 11 2 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 15 16 1 0 0 0 0
466 16 17 1 0 0 0 0
467 18 16 2 0 0 0 0
468 M END
469 > <MODEL>
470 7
471
472 > <REMARK>
473 VINA RESULT: -5.0 3.732 7.265
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 -5.0
490
491 > <RMSD_LB>
492 3.732
493
494 > <RMSD_UB>
495 7.265
496
497 $$$$
498 =
499 OpenBabel09251908563D
500
501 18 19 0 0 1 0 0 0 0 0999 V2000
502 36.3160 -43.5770 76.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
503 36.7660 -42.2630 76.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
504 36.2580 -41.4430 77.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
505 35.2930 -41.9070 78.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
506 34.8590 -43.2340 77.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
507 35.3580 -44.0680 76.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
508 34.7410 -41.0300 79.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
509 33.3750 -41.0130 79.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
510 32.8740 -40.1950 80.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
511 33.7220 -39.3880 81.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
512 35.0790 -39.3890 80.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
513 35.5820 -40.2040 79.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
514 36.8280 -44.3780 75.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
515 37.8510 -44.0720 72.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
516 38.0660 -44.0170 74.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
517 39.1280 -44.9860 74.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
518 39.0420 -46.1790 74.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
519 40.0040 -44.5190 75.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
520 1 2 2 0 0 0 0 473 1 2 2 0 0 0 0
521 1 6 1 0 0 0 0 474 1 6 1 0 0 0 0
522 2 3 1 0 0 0 0 475 2 3 1 0 0 0 0
523 3 4 2 0 0 0 0 476 3 4 2 0 0 0 0
524 4 7 1 0 0 0 0 477 4 7 1 0 0 0 0
528 7 12 1 0 0 0 0 481 7 12 1 0 0 0 0
529 8 9 1 0 0 0 0 482 8 9 1 0 0 0 0
530 9 10 2 0 0 0 0 483 9 10 2 0 0 0 0
531 11 10 1 0 0 0 0 484 11 10 1 0 0 0 0
532 12 11 2 0 0 0 0 485 12 11 2 0 0 0 0
486 13 15 1 0 0 0 0
533 13 1 1 0 0 0 0 487 13 1 1 0 0 0 0
534 15 14 1 6 0 0 0 488 15 14 1 6 0 0 0
535 15 16 1 0 0 0 0 489 16 17 1 0 0 0 0
536 15 13 1 0 0 0 0 490 16 15 1 0 0 0 0
537 16 18 1 0 0 0 0 491 18 16 2 0 0 0 0
538 17 16 2 0 0 0 0 492 M END
539 M END 493 > <MODEL>
540 > <MODEL> 494 7
541 8 495
542 496 > <REMARK>
543 > <REMARK> 497 VINA RESULT: -5.054 4.903 7.634
544 VINA RESULT: -5.0 4.650 6.732 498 INTER + INTRA: -6.834
545 Name = 499 INTER: -6.216
546 5 active torsions: 500 INTRA: -0.618
547 status: ('A' for Active; 'I' for Inactive) 501 UNBOUND: -0.599
548 1 A between atoms: C_1 and C_8 502 Name =
549 2 A between atoms: C_2 and C_13 503 5 active torsions:
550 3 A between atoms: C_8 and C_9 504 status: ('A' for Active; 'I' for Inactive)
551 4 A between atoms: C_8 and O_18 505 1 A between atoms: C_1 and C_8
552 5 A between atoms: C_10 and O_18 506 2 A between atoms: C_2 and C_13
553 x y z vdW Elec q Type 507 3 A between atoms: C_8 and C_9
554 _______ _______ _______ _____ _____ ______ ____ 508 4 A between atoms: C_8 and O_18
555 509 5 A between atoms: C_10 and O_18
556 > <TORSDO> 510 x y z vdW Elec q Type
557 F 4 511 _______ _______ _______ _____ _____ ______ ____
558 512
559 > <SCORE> 513 > <TORSDO>
560 -5.0 514 F 4
561 515
562 > <RMSD_LB> 516 > <SCORE>
563 4.650 517 -5.054
564 518
565 > <RMSD_UB> 519 > <RMSD_LB>
566 6.732 520 4.903
567 521
568 $$$$ 522 > <RMSD_UB>
569 = 523 7.634
570 OpenBabel09251908563D 524
571 525 $$$$
572 18 19 0 0 1 0 0 0 0 0999 V2000 526 =
573 34.6100 -44.4120 75.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 527 OpenBabel11082111343D
574 33.7490 -43.8540 76.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 528
575 32.3970 -43.7370 76.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 529 18 19 0 0 1 0 0 0 0 0999 V2000
576 31.8700 -44.1680 75.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 530 35.0670 -40.4790 79.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
577 32.7610 -44.7240 74.3010 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
578 34.1160 -44.8510 74.5680 C 0 0 0 0 0 0 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
579 30.4160 -44.0440 74.9180 C 0 0 0 0 0 0 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
580 29.9370 -44.1560 73.6080 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
581 28.5790 -44.0440 73.3320 C 0 0 0 0 0 0 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
582 27.6730 -43.8270 74.3510 C 0 0 0 0 0 0 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
583 28.1250 -43.7120 75.6550 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
584 29.4820 -43.8230 75.9340 C 0 0 0 0 0 0 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
585 35.9510 -44.5190 76.0890 O 0 0 0 0 0 0 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
586 37.8190 -45.6060 75.1370 C 0 0 0 0 0 0 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
587 36.8960 -44.4020 75.0310 C 0 0 2 0 0 0 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
588 37.6070 -43.0610 75.1920 C 0 0 0 0 0 0 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
589 36.9690 -42.1260 75.7140 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
590 38.7780 -42.9890 74.7720 O 0 0 0 0 0 0 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
591 1 13 1 0 0 0 0 549 1 13 1 0 0 0 0
592 1 2 2 0 0 0 0 550 2 1 2 0 0 0 0
551 3 4 2 0 0 0 0
593 3 2 1 0 0 0 0 552 3 2 1 0 0 0 0
594 4 3 2 0 0 0 0 553 4 5 1 0 0 0 0
595 5 6 2 0 0 0 0 554 5 6 2 0 0 0 0
596 5 4 1 0 0 0 0
597 6 1 1 0 0 0 0
598 7 4 1 0 0 0 0 555 7 4 1 0 0 0 0
599 7 12 2 0 0 0 0
600 8 7 1 0 0 0 0 556 8 7 1 0 0 0 0
601 9 8 2 0 0 0 0 557 9 8 2 0 0 0 0
602 9 10 1 0 0 0 0
603 10 11 2 0 0 0 0 558 10 11 2 0 0 0 0
559 10 9 1 0 0 0 0
604 11 12 1 0 0 0 0 560 11 12 1 0 0 0 0
605 15 14 1 1 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
606 15 16 1 0 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 4.804 7.233
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 4.804
596
597 > <RMSD_UB>
598 7.233
599
600 $$$$
601 =
602 OpenBabel11082111343D
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
607 15 13 1 0 0 0 0 638 15 13 1 0 0 0 0
608 16 17 1 0 0 0 0 639 16 17 1 0 0 0 0
640 16 15 1 0 0 0 0
609 18 16 2 0 0 0 0 641 18 16 2 0 0 0 0
610 M END 642 M END
611 > <MODEL> 643 > <MODEL>
612 9 644 9
613 645
614 > <REMARK> 646 > <REMARK>
615 VINA RESULT: -4.9 1.456 2.281 647 VINA RESULT: -4.647 4.130 6.780
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 -4.9 663 > <TORSDO>
632 664 F 4
633 > <RMSD_LB> 665
634 1.456 666 > <SCORE>
635 667 -4.647
636 > <RMSD_UB> 668
637 2.281 669 > <RMSD_LB>
638 670 4.130
639 $$$$ 671
672 > <RMSD_UB>
673 6.780
674
675 $$$$