Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand1_docked.sdf @ 8:7a871df65202 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
author bgruening
date Tue, 28 Jul 2020 08:13:41 -0400
parents 7b2f205b3f68
children 90ea16534012
comparison
equal deleted inserted replaced
7:7b2f205b3f68 8:7a871df65202
1 = 1 =
2 OpenBabel09021916083D 2 OpenBabel07272015563D
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 34.9000 -44.6750 75.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 5 34.9430 -44.6790 75.3760 C 0 0 0 0 0 0 0 0 0 0 0 0
6 33.6880 -44.2080 75.8770 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
7 32.5200 -44.3960 75.1540 C 0 0 0 0 0 0 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
8 32.5270 -45.0480 73.9140 C 0 0 0 0 0 0 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
9 33.7620 -45.5050 73.4310 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
10 34.9390 -45.3290 74.1410 C 0 0 0 0 0 0 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
11 31.2740 -45.2520 73.1310 C 0 0 0 0 0 0 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
12 31.2120 -46.1670 72.0750 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
13 30.0360 -46.3510 71.3570 C 0 0 0 0 0 0 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
14 28.8990 -45.6380 71.6800 C 0 0 0 0 0 0 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
15 28.9370 -44.7260 72.7230 C 0 0 0 0 0 0 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
16 30.1110 -44.5390 73.4420 C 0 0 0 0 0 0 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
17 36.0530 -44.4790 76.0980 O 0 0 0 0 0 0 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
18 38.3930 -44.6860 76.3330 C 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
19 37.2720 -44.2530 75.4010 C 0 0 2 0 0 0 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
20 37.3200 -42.7760 75.0190 C 0 0 0 0 0 0 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
21 37.7140 -42.4870 73.8720 O 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
22 36.9750 -41.9560 75.8920 O 0 0 0 0 0 0 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
23 1 2 1 0 0 0 0 23 1 6 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 2 1 2 0 0 0 0
26 4 3 1 0 0 0 0 26 3 4 2 0 0 0 0
27 5 4 2 0 0 0 0 27 3 2 1 0 0 0 0
28 5 6 1 0 0 0 0 28 4 5 1 0 0 0 0
29 6 1 2 0 0 0 0 29 5 6 2 0 0 0 0
30 7 12 1 0 0 0 0
31 7 4 1 0 0 0 0
32 8 7 2 0 0 0 0
33 9 10 2 0 0 0 0
34 9 8 1 0 0 0 0
35 10 11 1 0 0 0 0
36 11 12 2 0 0 0 0
37 15 13 1 0 0 0 0
38 15 14 1 1 0 0 0
39 16 15 1 0 0 0 0
40 16 18 1 0 0 0 0
41 17 16 2 0 0 0 0
42 M END
43 > <MODEL>
44 1
45
46 > <REMARK>
47 VINA RESULT: -6.3 0.000 0.000
48 Name =
49 5 active torsions:
50 status: ('A' for Active; 'I' for Inactive)
51 1 A between atoms: C_1 and C_8
52 2 A between atoms: C_2 and C_13
53 3 A between atoms: C_8 and C_9
54 4 A between atoms: C_8 and O_18
55 5 A between atoms: C_10 and O_18
56 x y z vdW Elec q Type
57 _______ _______ _______ _____ _____ ______ ____
58
59 > <TORSDO>
60 F 4
61
62 > <SCORE>
63 -6.3
64
65 > <RMSD_LB>
66 0.000
67
68 > <RMSD_UB>
69 0.000
70
71 $$$$
72 =
73 OpenBabel09021916083D
74
75 18 19 0 0 1 0 0 0 0 0999 V2000
76 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
77 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
78 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
79 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
80 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
81 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
82 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
83 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
84 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
85 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
86 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
87 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
88 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 0 0 0 0
89 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
90 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 0 0 0 0
91 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
92 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
93 37.7410 -42.4950 73.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
94 1 2 1 0 0 0 0
95 1 13 1 0 0 0 0
96 3 2 2 0 0 0 0
97 4 3 1 0 0 0 0
98 5 4 2 0 0 0 0
99 5 6 1 0 0 0 0
100 6 1 2 0 0 0 0
101 7 8 1 0 0 0 0 30 7 8 1 0 0 0 0
102 7 4 1 0 0 0 0 31 7 4 1 0 0 0 0
103 9 8 2 0 0 0 0 32 9 8 2 0 0 0 0
104 10 9 1 0 0 0 0 33 10 9 1 0 0 0 0
105 11 10 2 0 0 0 0 34 11 10 2 0 0 0 0
106 11 12 1 0 0 0 0 35 11 12 1 0 0 0 0
107 12 7 2 0 0 0 0 36 12 7 2 0 0 0 0
108 15 13 1 0 0 0 0 37 15 13 1 0 0 0 0
109 15 14 1 1 0 0 0 38 15 14 1 1 0 0 0
110 16 15 1 0 0 0 0 39 16 15 1 0 0 0 0
111 16 17 1 0 0 0 0
112 18 16 2 0 0 0 0
113 M END
114 > <MODEL>
115 2
116
117 > <REMARK>
118 VINA RESULT: -6.3 0.098 1.351
119 Name =
120 5 active torsions:
121 status: ('A' for Active; 'I' for Inactive)
122 1 A between atoms: C_1 and C_8
123 2 A between atoms: C_2 and C_13
124 3 A between atoms: C_8 and C_9
125 4 A between atoms: C_8 and O_18
126 5 A between atoms: C_10 and O_18
127 x y z vdW Elec q Type
128 _______ _______ _______ _____ _____ ______ ____
129
130 > <TORSDO>
131 F 4
132
133 > <SCORE>
134 -6.3
135
136 > <RMSD_LB>
137 0.098
138
139 > <RMSD_UB>
140 1.351
141
142 $$$$
143 =
144 OpenBabel09021916083D
145
146 18 19 0 0 1 0 0 0 0 0999 V2000
147 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
148 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 0 0 0 0
149 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
150 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
151 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
152 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
153 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
154 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
155 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
156 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
157 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
158 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
159 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
160 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
161 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 0 0 0 0
162 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
163 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
164 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 0 0 0 0
165 1 2 2 0 0 0 0
166 2 3 1 0 0 0 0
167 4 7 1 0 0 0 0
168 4 3 2 0 0 0 0
169 5 4 1 0 0 0 0
170 6 5 2 0 0 0 0
171 6 1 1 0 0 0 0
172 7 8 1 0 0 0 0
173 8 9 2 0 0 0 0
174 10 9 1 0 0 0 0
175 11 10 2 0 0 0 0
176 12 7 2 0 0 0 0
177 12 11 1 0 0 0 0
178 13 1 1 0 0 0 0
179 15 14 1 1 0 0 0
180 15 13 1 0 0 0 0
181 16 15 1 0 0 0 0
182 16 18 1 0 0 0 0 40 16 18 1 0 0 0 0
183 17 16 2 0 0 0 0 41 17 16 2 0 0 0 0
184 M END 42 M END
185 > <MODEL> 43 > <MODEL>
186 3 44 1
187 45
188 > <REMARK> 46 > <REMARK>
189 VINA RESULT: -5.7 3.624 7.224 47 VINA RESULT: -6.3 0.000 0.000
190 Name = 48 Name =
191 5 active torsions: 49 5 active torsions:
192 status: ('A' for Active; 'I' for Inactive) 50 status: ('A' for Active; 'I' for Inactive)
193 1 A between atoms: C_1 and C_8 51 1 A between atoms: C_1 and C_8
194 2 A between atoms: C_2 and C_13 52 2 A between atoms: C_2 and C_13
195 3 A between atoms: C_8 and C_9 53 3 A between atoms: C_8 and C_9
196 4 A between atoms: C_8 and O_18 54 4 A between atoms: C_8 and O_18
197 5 A between atoms: C_10 and O_18 55 5 A between atoms: C_10 and O_18
198 x y z vdW Elec q Type 56 x y z vdW Elec q Type
199 _______ _______ _______ _____ _____ ______ ____ 57 _______ _______ _______ _____ _____ ______ ____
200 58
201 > <TORSDO> 59 > <TORSDO>
202 F 4 60 F 4
203 61
204 > <SCORE> 62 > <SCORE>
205 -5.7 63 -6.3
206 64
207 > <RMSD_LB> 65 > <RMSD_LB>
208 3.624 66 0.000
209 67
210 > <RMSD_UB> 68 > <RMSD_UB>
211 7.224 69 0.000
212 70
213 $$$$ 71 $$$$
214 = 72 =
215 OpenBabel09021916083D 73 OpenBabel07272015563D
216 74
217 18 19 0 0 1 0 0 0 0 0999 V2000 75 18 19 0 0 1 0 0 0 0 0999 V2000
218 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 76 32.0500 -45.3100 74.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
219 32.4550 -46.2290 73.0910 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
220 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 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
221 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 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
222 33.0570 -44.3520 75.0360 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
223 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 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
224 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 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
225 36.4440 -46.0410 74.8060 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
226 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 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
227 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 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
228 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 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
229 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 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
230 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 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
231 28.3890 -44.4000 71.9580 C 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
232 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 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
233 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 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
234 29.7290 -46.7460 70.6060 O 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
235 31.0380 -45.1270 69.8500 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
236 1 6 1 0 0 0 0 94 1 6 1 0 0 0 0
95 2 3 1 0 0 0 0
237 2 1 2 0 0 0 0 96 2 1 2 0 0 0 0
238 2 3 1 0 0 0 0
239 3 4 2 0 0 0 0 97 3 4 2 0 0 0 0
98 4 7 1 0 0 0 0
240 4 5 1 0 0 0 0 99 4 5 1 0 0 0 0
241 4 7 1 0 0 0 0
242 6 5 2 0 0 0 0 100 6 5 2 0 0 0 0
243 7 12 1 0 0 0 0 101 7 12 1 0 0 0 0
244 8 7 2 0 0 0 0 102 8 7 2 0 0 0 0
245 8 9 1 0 0 0 0 103 8 9 1 0 0 0 0
246 9 10 2 0 0 0 0 104 9 10 2 0 0 0 0
247 10 11 1 0 0 0 0 105 10 11 1 0 0 0 0
248 12 11 2 0 0 0 0 106 12 11 2 0 0 0 0
249 13 1 1 0 0 0 0 107 13 1 1 0 0 0 0
250 15 14 1 1 0 0 0 108 15 14 1 1 0 0 0
251 15 13 1 0 0 0 0 109 15 13 1 0 0 0 0
110 16 17 1 0 0 0 0
252 16 15 1 0 0 0 0 111 16 15 1 0 0 0 0
253 17 16 1 0 0 0 0
254 18 16 2 0 0 0 0 112 18 16 2 0 0 0 0
255 M END 113 M END
256 > <MODEL> 114 > <MODEL>
257 4 115 2
258 116
259 > <REMARK> 117 > <REMARK>
260 VINA RESULT: -5.7 3.358 7.047 118 VINA RESULT: -5.8 3.237 7.165
261 Name = 119 Name =
262 5 active torsions: 120 5 active torsions:
263 status: ('A' for Active; 'I' for Inactive) 121 status: ('A' for Active; 'I' for Inactive)
264 1 A between atoms: C_1 and C_8 122 1 A between atoms: C_1 and C_8
265 2 A between atoms: C_2 and C_13 123 2 A between atoms: C_2 and C_13
266 3 A between atoms: C_8 and C_9 124 3 A between atoms: C_8 and C_9
267 4 A between atoms: C_8 and O_18 125 4 A between atoms: C_8 and O_18
268 5 A between atoms: C_10 and O_18 126 5 A between atoms: C_10 and O_18
269 x y z vdW Elec q Type 127 x y z vdW Elec q Type
270 _______ _______ _______ _____ _____ ______ ____ 128 _______ _______ _______ _____ _____ ______ ____
271 129
272 > <TORSDO> 130 > <TORSDO>
273 F 4 131 F 4
274 132
275 > <SCORE> 133 > <SCORE>
276 -5.7 134 -5.8
277 135
278 > <RMSD_LB> 136 > <RMSD_LB>
279 3.358 137 3.237
280 138
281 > <RMSD_UB> 139 > <RMSD_UB>
282 7.047 140 7.165
283 141
284 $$$$ 142 $$$$
285 = 143 =
286 OpenBabel09021916083D 144 OpenBabel07272015563D
287 145
288 18 19 0 0 1 0 0 0 0 0999 V2000 146 18 19 0 0 1 0 0 0 0 0999 V2000
289 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 147 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
290 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 148 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0
291 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 149 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0
292 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 150 34.0930 -45.1050 74.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
293 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 151 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0
294 35.6560 -45.6490 74.3700 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
295 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 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
296 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 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
297 29.7140 -44.1650 73.4820 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
298 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 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
299 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 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
300 31.6370 -46.0220 72.7810 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
301 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 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
302 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 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
303 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 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
304 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 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
305 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 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
306 39.1570 -45.8930 74.6530 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
307 1 13 1 0 0 0 0 165 1 6 1 0 0 0 0
308 1 2 2 0 0 0 0 166 2 3 1 0 0 0 0
309 3 2 1 0 0 0 0 167 2 1 2 0 0 0 0
310 4 3 2 0 0 0 0 168 3 4 2 0 0 0 0
311 5 6 2 0 0 0 0 169 4 7 1 0 0 0 0
312 5 4 1 0 0 0 0 170 4 5 1 0 0 0 0
313 6 1 1 0 0 0 0 171 6 5 2 0 0 0 0
314 7 8 1 0 0 0 0 172 7 8 1 0 0 0 0
315 7 4 1 0 0 0 0 173 8 9 2 0 0 0 0
316 9 8 2 0 0 0 0
317 10 9 1 0 0 0 0 174 10 9 1 0 0 0 0
318 11 10 2 0 0 0 0 175 11 10 2 0 0 0 0
176 12 7 2 0 0 0 0
177 12 11 1 0 0 0 0
178 13 1 1 0 0 0 0
179 15 14 1 1 0 0 0
180 15 13 1 0 0 0 0
181 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 OpenBabel07272015563D
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
319 11 12 1 0 0 0 0 248 11 12 1 0 0 0 0
320 12 7 2 0 0 0 0 249 12 7 2 0 0 0 0
321 15 14 1 6 0 0 0 250 15 14 1 1 0 0 0
322 15 13 1 0 0 0 0 251 15 13 1 0 0 0 0
323 16 18 1 0 0 0 0 252 15 16 1 0 0 0 0
324 16 15 1 0 0 0 0 253 16 17 1 0 0 0 0
325 17 16 2 0 0 0 0 254 18 16 2 0 0 0 0
326 M END 255 M END
327 > <MODEL> 256 > <MODEL>
328 5 257 4
329 258
330 > <REMARK> 259 > <REMARK>
331 VINA RESULT: -5.6 1.306 2.024 260 VINA RESULT: -5.7 4.132 5.378
332 Name = 261 Name =
333 5 active torsions: 262 5 active torsions:
334 status: ('A' for Active; 'I' for Inactive) 263 status: ('A' for Active; 'I' for Inactive)
335 1 A between atoms: C_1 and C_8 264 1 A between atoms: C_1 and C_8
336 2 A between atoms: C_2 and C_13 265 2 A between atoms: C_2 and C_13
337 3 A between atoms: C_8 and C_9 266 3 A between atoms: C_8 and C_9
338 4 A between atoms: C_8 and O_18 267 4 A between atoms: C_8 and O_18
339 5 A between atoms: C_10 and O_18 268 5 A between atoms: C_10 and O_18
340 x y z vdW Elec q Type 269 x y z vdW Elec q Type
341 _______ _______ _______ _____ _____ ______ ____ 270 _______ _______ _______ _____ _____ ______ ____
342 271
343 > <TORSDO> 272 > <TORSDO>
344 F 4 273 F 4
345 274
346 > <SCORE> 275 > <SCORE>
347 -5.6 276 -5.7
348 277
349 > <RMSD_LB> 278 > <RMSD_LB>
350 1.306 279 4.132
351 280
352 > <RMSD_UB> 281 > <RMSD_UB>
353 2.024 282 5.378
354 283
355 $$$$ 284 $$$$
356 = 285 =
357 OpenBabel09021916083D 286 OpenBabel07272015563D
358 287
359 18 19 0 0 1 0 0 0 0 0999 V2000 288 18 19 0 0 1 0 0 0 0 0999 V2000
360 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 289 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
361 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 290 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0
362 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 291 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0
363 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 292 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
364 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 293 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0
365 34.6950 -44.0660 76.7070 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
366 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 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
367 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 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
368 29.0400 -43.7730 74.2220 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
369 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 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
370 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 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
371 30.3460 -43.9730 76.6490 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
372 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 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
373 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 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
374 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 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
375 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 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
376 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 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
377 39.2020 -42.9800 75.1140 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
378 1 13 1 0 0 0 0 307 1 13 1 0 0 0 0
379 1 6 2 0 0 0 0 308 1 2 1 0 0 0 0
380 2 1 1 0 0 0 0
381 3 2 2 0 0 0 0 309 3 2 2 0 0 0 0
382 3 4 1 0 0 0 0 310 4 3 1 0 0 0 0
383 4 5 2 0 0 0 0
384 5 6 1 0 0 0 0 311 5 6 1 0 0 0 0
312 5 4 2 0 0 0 0
313 6 1 2 0 0 0 0
385 7 4 1 0 0 0 0 314 7 4 1 0 0 0 0
386 7 12 2 0 0 0 0 315 7 12 1 0 0 0 0
387 8 7 1 0 0 0 0 316 8 7 2 0 0 0 0
388 9 8 2 0 0 0 0 317 9 8 1 0 0 0 0
389 9 10 1 0 0 0 0 318 9 10 2 0 0 0 0
390 10 11 2 0 0 0 0 319 10 11 1 0 0 0 0
391 11 12 1 0 0 0 0 320 11 12 2 0 0 0 0
392 15 14 1 1 0 0 0 321 15 14 1 1 0 0 0
393 15 16 1 0 0 0 0 322 15 16 1 0 0 0 0
394 15 13 1 0 0 0 0 323 15 13 1 0 0 0 0
395 16 18 1 0 0 0 0 324 16 17 1 0 0 0 0
396 17 16 2 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 OpenBabel07272015563D
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
381 3 4 2 0 0 0 0
382 3 2 1 0 0 0 0
383 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 397 M END
398 > <MODEL> 398 > <MODEL>
399 6 399 6
400 400
401 > <REMARK> 401 > <REMARK>
402 VINA RESULT: -5.6 1.752 2.598 402 VINA RESULT: -5.5 1.448 2.150
403 Name = 403 Name =
404 5 active torsions: 404 5 active torsions:
405 status: ('A' for Active; 'I' for Inactive) 405 status: ('A' for Active; 'I' for Inactive)
406 1 A between atoms: C_1 and C_8 406 1 A between atoms: C_1 and C_8
407 2 A between atoms: C_2 and C_13 407 2 A between atoms: C_2 and C_13
408 3 A between atoms: C_8 and C_9 408 3 A between atoms: C_8 and C_9
409 4 A between atoms: C_8 and O_18 409 4 A between atoms: C_8 and O_18
410 5 A between atoms: C_10 and O_18 410 5 A between atoms: C_10 and O_18
411 x y z vdW Elec q Type 411 x y z vdW Elec q Type
412 _______ _______ _______ _____ _____ ______ ____ 412 _______ _______ _______ _____ _____ ______ ____
413 413
414 > <TORSDO> 414 > <TORSDO>
415 F 4 415 F 4
416 416
417 > <SCORE> 417 > <SCORE>
418 -5.6 418 -5.5
419 419
420 > <RMSD_LB> 420 > <RMSD_LB>
421 1.752 421 1.448
422 422
423 > <RMSD_UB> 423 > <RMSD_UB>
424 2.598 424 2.150
425 425
426 $$$$ 426 $$$$
427 = 427 =
428 OpenBabel09021916083D 428 OpenBabel07272015563D
429 429
430 18 19 0 0 1 0 0 0 0 0999 V2000 430 18 19 0 0 1 0 0 0 0 0999 V2000
431 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 431 35.8220 -42.1190 77.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
432 32.7730 -44.3650 75.7190 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 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 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 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 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 34.2830 -45.4660 73.6750 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 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 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 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 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 37.1490 -46.1670 74.7400 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 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 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 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 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 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 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 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 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 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 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 28.8760 -43.5400 75.0100 C 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 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 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 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 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 30.6580 -43.0940 71.9030 O 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 28.8370 -44.2960 72.2850 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 2 3 1 0 0 0 0
451 4 7 1 0 0 0 0
452 4 3 2 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 2 0 0 0 0
457 8 9 2 0 0 0 0
458 8 7 1 0 0 0 0
459 9 10 1 0 0 0 0
460 10 11 2 0 0 0 0
461 12 11 1 0 0 0 0
462 13 1 1 0 0 0 0
463 15 13 1 0 0 0 0
464 15 14 1 1 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: -5.4 3.080 6.787
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 -5.4
490
491 > <RMSD_LB>
492 3.080
493
494 > <RMSD_UB>
495 6.787
496
497 $$$$
498 =
499 OpenBabel09021916083D
500
501 18 19 0 0 1 0 0 0 0 0999 V2000
502 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
503 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
504 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
505 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
506 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
507 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
508 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
509 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
510 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
511 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
512 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
513 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
514 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 0 0 0 0
515 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
516 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 0 0 0 0
517 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
518 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
519 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 0 0 0 0
520 1 2 2 0 0 0 0 449 1 2 2 0 0 0 0
521 1 6 1 0 0 0 0 450 1 6 1 0 0 0 0
522 2 3 1 0 0 0 0 451 2 3 1 0 0 0 0
523 3 4 2 0 0 0 0 452 3 4 2 0 0 0 0
524 4 7 1 0 0 0 0 453 4 7 1 0 0 0 0
525 5 4 1 0 0 0 0 454 5 4 1 0 0 0 0
526 6 5 2 0 0 0 0 455 6 5 2 0 0 0 0
527 7 8 2 0 0 0 0 456 7 12 2 0 0 0 0
528 7 12 1 0 0 0 0 457 7 8 1 0 0 0 0
529 8 9 1 0 0 0 0 458 8 9 2 0 0 0 0
530 9 10 2 0 0 0 0 459 9 10 1 0 0 0 0
531 11 10 1 0 0 0 0 460 11 10 2 0 0 0 0
532 12 11 2 0 0 0 0 461 12 11 1 0 0 0 0
462 13 15 1 0 0 0 0
533 13 1 1 0 0 0 0 463 13 1 1 0 0 0 0
534 15 14 1 6 0 0 0 464 15 14 1 6 0 0 0
535 15 13 1 0 0 0 0
536 16 15 1 0 0 0 0 465 16 15 1 0 0 0 0
537 16 17 1 0 0 0 0 466 17 16 2 0 0 0 0
538 18 16 2 0 0 0 0 467 18 16 1 0 0 0 0
539 M END 468 M END
540 > <MODEL> 469 > <MODEL>
541 8 470 7
542 471
543 > <REMARK> 472 > <REMARK>
544 VINA RESULT: -5.1 4.107 6.896 473 VINA RESULT: -5.2 5.042 7.639
545 Name = 474 Name =
546 5 active torsions: 475 5 active torsions:
547 status: ('A' for Active; 'I' for Inactive) 476 status: ('A' for Active; 'I' for Inactive)
548 1 A between atoms: C_1 and C_8 477 1 A between atoms: C_1 and C_8
549 2 A between atoms: C_2 and C_13 478 2 A between atoms: C_2 and C_13
550 3 A between atoms: C_8 and C_9 479 3 A between atoms: C_8 and C_9
551 4 A between atoms: C_8 and O_18 480 4 A between atoms: C_8 and O_18
552 5 A between atoms: C_10 and O_18 481 5 A between atoms: C_10 and O_18
553 x y z vdW Elec q Type 482 x y z vdW Elec q Type
554 _______ _______ _______ _____ _____ ______ ____ 483 _______ _______ _______ _____ _____ ______ ____
555 484
556 > <TORSDO> 485 > <TORSDO>
557 F 4 486 F 4
558 487
559 > <SCORE> 488 > <SCORE>
560 -5.1 489 -5.2
561 490
562 > <RMSD_LB> 491 > <RMSD_LB>
563 4.107 492 5.042
564 493
565 > <RMSD_UB> 494 > <RMSD_UB>
566 6.896 495 7.639
567 496
568 $$$$ 497 $$$$
569 = 498 =
570 OpenBabel09021916083D 499 OpenBabel07272015563D
571 500
572 18 19 0 0 1 0 0 0 0 0999 V2000 501 18 19 0 0 1 0 0 0 0 0999 V2000
573 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 502 33.9370 -44.1400 76.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
574 35.0840 -42.9180 78.0230 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
575 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 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
576 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 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
577 35.5220 -40.1980 78.3060 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
578 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 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
579 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 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
580 32.8090 -40.1720 80.7280 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
581 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 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
582 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 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
583 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 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
584 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 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
585 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 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
586 38.2250 -44.3750 76.2200 C 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
587 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 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
588 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 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
589 36.5290 -46.2040 74.7760 O 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
590 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 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
591 1 6 2 0 0 0 0 520 1 6 2 0 0 0 0
592 1 2 1 0 0 0 0 521 1 2 1 0 0 0 0
593 2 3 2 0 0 0 0 522 2 3 2 0 0 0 0
594 3 4 1 0 0 0 0 523 3 4 1 0 0 0 0
595 4 7 1 0 0 0 0 524 4 7 1 0 0 0 0
596 5 4 2 0 0 0 0 525 5 4 2 0 0 0 0
597 6 5 1 0 0 0 0 526 6 5 1 0 0 0 0
598 7 8 2 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 OpenBabel07272015563D
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
599 7 12 1 0 0 0 0 598 7 12 1 0 0 0 0
599 8 7 2 0 0 0 0
600 8 9 1 0 0 0 0 600 8 9 1 0 0 0 0
601 9 10 2 0 0 0 0 601 9 10 2 0 0 0 0
602 11 10 1 0 0 0 0 602 10 11 1 0 0 0 0
603 12 11 2 0 0 0 0 603 12 11 2 0 0 0 0
604 13 15 1 0 0 0 0
605 13 1 1 0 0 0 0 604 13 1 1 0 0 0 0
606 15 14 1 6 0 0 0 605 15 14 1 6 0 0 0
607 16 15 1 0 0 0 0 606 15 16 1 0 0 0 0
608 17 16 1 0 0 0 0 607 15 13 1 0 0 0 0
609 18 16 2 0 0 0 0 608 16 18 1 0 0 0 0
609 17 16 2 0 0 0 0
610 M END 610 M END
611 > <MODEL> 611 > <MODEL>
612 9 612 9
613 613
614 > <REMARK> 614 > <REMARK>
615 VINA RESULT: -5.1 4.937 7.596 615 VINA RESULT: -5.0 4.531 6.799
616 Name = 616 Name =
617 5 active torsions: 617 5 active torsions:
618 status: ('A' for Active; 'I' for Inactive) 618 status: ('A' for Active; 'I' for Inactive)
619 1 A between atoms: C_1 and C_8 619 1 A between atoms: C_1 and C_8
620 2 A between atoms: C_2 and C_13 620 2 A between atoms: C_2 and C_13
621 3 A between atoms: C_8 and C_9 621 3 A between atoms: C_8 and C_9
622 4 A between atoms: C_8 and O_18 622 4 A between atoms: C_8 and O_18
623 5 A between atoms: C_10 and O_18 623 5 A between atoms: C_10 and O_18
624 x y z vdW Elec q Type 624 x y z vdW Elec q Type
625 _______ _______ _______ _____ _____ ______ ____ 625 _______ _______ _______ _____ _____ ______ ____
626 626
627 > <TORSDO> 627 > <TORSDO>
628 F 4 628 F 4
629 629
630 > <SCORE> 630 > <SCORE>
631 -5.1 631 -5.0
632 632
633 > <RMSD_LB> 633 > <RMSD_LB>
634 4.937 634 4.531
635 635
636 > <RMSD_UB> 636 > <RMSD_UB>
637 7.596 637 6.799
638 638
639 $$$$ 639 $$$$