Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand1_docked.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 7a871df65202
children
comparison
equal deleted inserted replaced
8:7a871df65202 9:90ea16534012
1 = 1 =
2 OpenBabel07272015563D 2 OpenBabel11082113133D
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 34.9500 -44.7140 75.3550 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 33.7160 -44.3540 75.8920 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 32.5660 -44.5710 75.1490 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 32.6060 -45.1410 73.8690 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 33.8610 -45.4910 73.3550 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 35.0220 -45.2840 74.0850 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 31.3530 -45.3630 73.0890 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 31.3280 -46.2560 72.0130 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 30.1690 -46.4650 71.2770 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 29.0090 -45.7780 71.5970 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 29.0120 -44.8930 72.6570 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 30.1710 -44.6810 73.3950 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 36.1110 -44.5170 76.0700 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 38.4560 -44.7090 76.2620 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 37.3170 -44.2630 75.3590 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 37.3470 -42.7770 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 37.7110 -42.4720 73.8620 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 22 36.9910 -41.9700 75.8950 O 0 0 0 0 0 1 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 18 1 0 0 0 0
41 17 16 2 0 0 0 0 41 17 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: -6.314 0.000 0.000
48 Name = 48 INTER + INTRA: -8.427
49 5 active torsions: 49 INTER: -7.803
50 status: ('A' for Active; 'I' for Inactive) 50 INTRA: -0.624
51 1 A between atoms: C_1 and C_8 51 UNBOUND: -0.636
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 -6.314
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 OpenBabel07272015563D 77 OpenBabel11082113133D
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 31.3820 -45.1000 73.6480 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 31.7260 -44.3660 74.7810 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 33.0400 -44.3810 75.2220 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 34.0360 -45.1170 74.5650 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 33.6590 -45.8460 73.4300 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 32.3500 -45.8400 72.9720 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 35.4430 -45.1180 75.0630 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 36.3100 -46.1710 74.7570 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 37.6200 -46.1850 75.2200 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 38.0890 -45.1460 76.0080 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 37.2480 -44.0960 76.3210 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 35.9370 -44.0800 75.8590 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 30.0870 -45.1010 73.1790 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 29.2410 -43.4140 71.7600 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 29.8550 -44.8050 71.8060 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 28.9540 -45.8990 71.2430 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 28.4530 -45.6950 70.1200 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 28.7900 -46.9270 71.9300 O 0 0 0 0 0 1 0 0 0 0 0 0
94 1 6 1 0 0 0 0 98 1 2 1 0 0 0 0
95 2 3 1 0 0 0 0 99 2 3 2 0 0 0 0
96 2 1 2 0 0 0 0
97 3 4 2 0 0 0 0
98 4 7 1 0 0 0 0 100 4 7 1 0 0 0 0
99 4 5 1 0 0 0 0 101 4 3 1 0 0 0 0
100 6 5 2 0 0 0 0 102 5 4 2 0 0 0 0
103 6 5 1 0 0 0 0
104 6 1 2 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 15 1 0 0 0 0
115 16 18 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: -5.762 3.621 7.123
123 INTER + INTRA: -7.746
124 INTER: -7.084
125 INTRA: -0.662
126 UNBOUND: -0.636
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 -5.762
143
144 > <RMSD_LB>
145 3.621
146
147 > <RMSD_UB>
148 7.123
149
150 $$$$
151 =
152 OpenBabel11082113133D
153
154 18 19 0 0 1 0 0 0 0 0999 V2000
155 35.4940 -45.0800 75.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
156 35.0820 -45.5870 74.0710 C 0 0 0 0 0 3 0 0 0 0 0 0
157 33.7600 -45.4300 73.6850 C 0 0 0 0 0 3 0 0 0 0 0 0
158 32.8200 -44.7790 74.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
159 33.2650 -44.2810 75.7290 C 0 0 0 0 0 3 0 0 0 0 0 0
160 34.5850 -44.4260 76.1300 C 0 0 0 0 0 3 0 0 0 0 0 0
161 31.4020 -44.6250 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
162 30.9290 -45.2870 72.9220 C 0 0 0 0 0 3 0 0 0 0 0 0
163 29.6120 -45.1450 72.5010 C 0 0 0 0 0 3 0 0 0 0 0 0
164 28.7420 -44.3310 73.2070 C 0 0 0 0 0 3 0 0 0 0 0 0
165 29.1890 -43.6700 74.3340 C 0 0 0 0 0 3 0 0 0 0 0 0
166 30.5060 -43.8090 74.7560 C 0 0 0 0 0 3 0 0 0 0 0 0
167 36.8030 -45.2130 75.7120 O 0 0 0 0 0 0 0 0 0 0 0 0
168 38.5040 -46.3640 74.5470 C 0 0 0 0 0 1 0 0 0 0 0 0
169 37.8420 -45.0110 74.7620 C 0 0 2 0 0 3 0 0 0 0 0 0
170 38.7800 -43.9460 75.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
171 39.8370 -44.3440 75.8480 O 0 0 0 0 0 1 0 0 0 0 0 0
172 38.4380 -42.7520 75.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
173 1 13 1 0 0 0 0
174 1 6 1 0 0 0 0
175 2 1 2 0 0 0 0
176 3 2 1 0 0 0 0
177 3 4 2 0 0 0 0
178 4 5 1 0 0 0 0
179 5 6 2 0 0 0 0
180 7 4 1 0 0 0 0
181 7 12 1 0 0 0 0
182 8 7 2 0 0 0 0
183 9 8 1 0 0 0 0
184 9 10 2 0 0 0 0
185 10 11 1 0 0 0 0
186 11 12 2 0 0 0 0
187 15 14 1 1 0 0 0
188 15 16 1 0 0 0 0
189 15 13 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: -5.667 1.386 1.972
198 INTER + INTRA: -7.628
199 INTER: -7.070
200 INTRA: -0.559
201 UNBOUND: -0.636
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 -5.667
218
219 > <RMSD_LB>
220 1.386
221
222 > <RMSD_UB>
223 1.972
224
225 $$$$
226 =
227 OpenBabel11082113133D
228
229 18 19 0 0 1 0 0 0 0 0999 V2000
230 34.1150 -41.9600 78.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
231 32.9040 -41.9440 78.2850 C 0 0 0 0 0 3 0 0 0 0 0 0
232 32.7150 -42.8210 77.2280 C 0 0 0 0 0 3 0 0 0 0 0 0
233 33.7090 -43.7240 76.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
234 34.9170 -43.7150 77.5350 C 0 0 0 0 0 3 0 0 0 0 0 0
235 35.1230 -42.8470 78.5960 C 0 0 0 0 0 3 0 0 0 0 0 0
236 33.4810 -44.6570 75.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
237 32.2430 -45.2820 75.5050 C 0 0 0 0 0 3 0 0 0 0 0 0
238 32.0220 -46.1570 74.4490 C 0 0 0 0 0 3 0 0 0 0 0 0
239 33.0400 -46.4320 73.5510 C 0 0 0 0 0 3 0 0 0 0 0 0
240 34.2700 -45.8250 73.7080 C 0 0 0 0 0 3 0 0 0 0 0 0
241 34.4940 -44.9500 74.7640 C 0 0 0 0 0 3 0 0 0 0 0 0
242 34.3330 -41.1050 80.0300 O 0 0 0 0 0 0 0 0 0 0 0 0
243 36.0140 -39.5840 79.3730 C 0 0 0 0 0 1 0 0 0 0 0 0
244 34.5510 -39.7250 79.7620 C 0 0 2 0 0 3 0 0 0 0 0 0
245 34.1650 -38.9440 81.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
246 35.0370 -38.8230 81.8960 O 0 0 0 0 0 1 0 0 0 0 0 0
247 33.0150 -38.4660 81.0680 O 0 0 0 0 0 0 0 0 0 0 0 0
248 1 13 1 0 0 0 0
249 2 1 2 0 0 0 0
250 3 2 1 0 0 0 0
251 4 3 2 0 0 0 0
252 4 5 1 0 0 0 0
253 5 6 2 0 0 0 0
254 6 1 1 0 0 0 0
255 7 4 1 0 0 0 0
256 8 7 1 0 0 0 0
257 9 8 2 0 0 0 0
258 10 11 2 0 0 0 0
259 10 9 1 0 0 0 0
260 11 12 1 0 0 0 0
261 12 7 2 0 0 0 0
262 15 14 1 1 0 0 0
263 15 13 1 0 0 0 0
264 15 16 1 0 0 0 0
265 16 18 2 0 0 0 0
266 16 17 1 0 0 0 0
267 M END
268 > <MODEL>
269 4
270
271 > <REMARK>
272 VINA RESULT: -5.658 4.140 5.435
273 INTER + INTRA: -7.618
274 INTER: -7.098
275 INTRA: -0.519
276 UNBOUND: -0.636
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 -5.658
293
294 > <RMSD_LB>
295 4.140
296
297 > <RMSD_UB>
298 5.435
299
300 $$$$
301 =
302 OpenBabel11082113133D
303
304 18 19 0 0 1 0 0 0 0 0999 V2000
305 33.7650 -41.7160 79.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
306 32.6070 -41.7930 78.4490 C 0 0 0 0 0 3 0 0 0 0 0 0
307 32.5640 -42.6720 77.3780 C 0 0 0 0 0 3 0 0 0 0 0 0
308 33.6560 -43.4850 77.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
309 34.8070 -43.3840 77.8320 C 0 0 0 0 0 3 0 0 0 0 0 0
310 34.8670 -42.5130 78.9090 C 0 0 0 0 0 3 0 0 0 0 0 0
311 33.5850 -44.4210 75.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
312 34.7270 -44.7200 75.1310 C 0 0 0 0 0 3 0 0 0 0 0 0
313 34.6700 -45.5860 74.0450 C 0 0 0 0 0 3 0 0 0 0 0 0
314 33.4660 -46.1650 73.6810 C 0 0 0 0 0 3 0 0 0 0 0 0
315 32.3270 -45.8840 74.4090 C 0 0 0 0 0 3 0 0 0 0 0 0
316 32.3800 -45.0180 75.4950 C 0 0 0 0 0 3 0 0 0 0 0 0
317 33.8380 -40.8580 80.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
318 33.3020 -38.5660 80.1140 C 0 0 0 0 0 1 0 0 0 0 0 0
319 32.7750 -39.9370 80.5080 C 0 0 2 0 0 3 0 0 0 0 0 0
320 32.3580 -40.0440 81.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
321 31.1660 -40.3260 82.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
322 33.2350 -39.8600 82.8390 O 0 0 0 0 0 1 0 0 0 0 0 0
323 1 13 1 0 0 0 0
324 2 1 2 0 0 0 0
325 3 2 1 0 0 0 0
326 4 3 2 0 0 0 0
327 4 5 1 0 0 0 0
328 5 6 2 0 0 0 0
329 6 1 1 0 0 0 0
330 7 4 1 0 0 0 0
331 8 7 2 0 0 0 0
332 9 8 1 0 0 0 0
333 10 9 2 0 0 0 0
334 10 11 1 0 0 0 0
335 11 12 2 0 0 0 0
336 12 7 1 0 0 0 0
337 13 15 1 0 0 0 0
338 15 14 1 1 0 0 0
339 15 16 1 0 0 0 0
340 16 17 2 0 0 0 0
341 16 18 1 0 0 0 0
342 M END
343 > <MODEL>
344 5
345
346 > <REMARK>
347 VINA RESULT: -5.318 4.637 6.142
348 INTER + INTRA: -7.197
349 INTER: -6.585
350 INTRA: -0.612
351 UNBOUND: -0.636
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 -5.318
368
369 > <RMSD_LB>
370 4.637
371
372 > <RMSD_UB>
373 6.142
374
375 $$$$
376 =
377 OpenBabel11082113133D
378
379 18 19 0 0 1 0 0 0 0 0999 V2000
380 32.1190 -44.5840 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
381 32.7160 -45.1780 74.2090 C 0 0 0 0 0 3 0 0 0 0 0 0
382 34.0980 -45.2840 74.1610 C 0 0 0 0 0 3 0 0 0 0 0 0
383 34.9160 -44.8060 75.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
384 34.2860 -44.2120 76.2960 C 0 0 0 0 0 3 0 0 0 0 0 0
385 32.9050 -44.1010 76.3630 C 0 0 0 0 0 3 0 0 0 0 0 0
386 36.4010 -44.9310 75.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
387 37.2260 -43.8290 75.3640 C 0 0 0 0 0 3 0 0 0 0 0 0
388 38.6090 -43.9330 75.2890 C 0 0 0 0 0 3 0 0 0 0 0 0
389 39.1980 -45.1420 74.9560 C 0 0 0 0 0 3 0 0 0 0 0 0
390 38.4010 -46.2430 74.7100 C 0 0 0 0 0 3 0 0 0 0 0 0
391 37.0170 -46.1420 74.7840 C 0 0 0 0 0 3 0 0 0 0 0 0
392 30.7490 -44.4690 75.4000 O 0 0 0 0 0 0 0 0 0 0 0 0
393 29.5780 -42.4560 75.7900 C 0 0 0 0 0 1 0 0 0 0 0 0
394 30.1100 -43.3950 74.7180 C 0 0 2 0 0 3 0 0 0 0 0 0
395 29.0270 -43.9930 73.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
396 27.8530 -43.6360 74.0460 O 0 0 0 0 0 1 0 0 0 0 0 0
397 29.3840 -44.7820 72.9290 O 0 0 0 0 0 0 0 0 0 0 0 0
398 1 13 1 0 0 0 0
399 1 6 1 0 0 0 0
400 2 1 2 0 0 0 0
401 3 2 1 0 0 0 0
402 3 4 2 0 0 0 0
403 4 5 1 0 0 0 0
404 5 6 2 0 0 0 0
405 7 4 1 0 0 0 0
406 7 8 1 0 0 0 0
407 9 8 2 0 0 0 0
408 10 9 1 0 0 0 0
409 11 12 1 0 0 0 0
410 11 10 2 0 0 0 0
411 12 7 2 0 0 0 0
412 15 13 1 0 0 0 0
413 15 14 1 1 0 0 0
110 16 17 1 0 0 0 0 414 16 17 1 0 0 0 0
111 16 15 1 0 0 0 0 415 16 15 1 0 0 0 0
112 18 16 2 0 0 0 0 416 18 16 2 0 0 0 0
113 M END 417 M END
114 > <MODEL> 418 > <MODEL>
115 2 419 6
116 420
117 > <REMARK> 421 > <REMARK>
118 VINA RESULT: -5.8 3.237 7.165 422 VINA RESULT: -5.078 3.255 7.043
119 Name = 423 INTER + INTRA: -6.902
120 5 active torsions: 424 INTER: -6.258
121 status: ('A' for Active; 'I' for Inactive) 425 INTRA: -0.643
122 1 A between atoms: C_1 and C_8 426 UNBOUND: -0.636
123 2 A between atoms: C_2 and C_13 427 Name =
124 3 A between atoms: C_8 and C_9 428 5 active torsions:
125 4 A between atoms: C_8 and O_18 429 status: ('A' for Active; 'I' for Inactive)
126 5 A between atoms: C_10 and O_18 430 1 A between atoms: C_1 and C_8
127 x y z vdW Elec q Type 431 2 A between atoms: C_2 and C_13
128 _______ _______ _______ _____ _____ ______ ____ 432 3 A between atoms: C_8 and C_9
129 433 4 A between atoms: C_8 and O_18
130 > <TORSDO> 434 5 A between atoms: C_10 and O_18
131 F 4 435 x y z vdW Elec q Type
132 436 _______ _______ _______ _____ _____ ______ ____
133 > <SCORE> 437
134 -5.8 438 > <TORSDO>
135 439 F 4
136 > <RMSD_LB> 440
137 3.237 441 > <SCORE>
138 442 -5.078
139 > <RMSD_UB> 443
140 7.165 444 > <RMSD_LB>
141 445 3.255
142 $$$$ 446
143 = 447 > <RMSD_UB>
144 OpenBabel07272015563D 448 7.043
145 449
146 18 19 0 0 1 0 0 0 0 0999 V2000 450 $$$$
147 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 451 =
148 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 452 OpenBabel11082113133D
149 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 453
150 34.0930 -45.1050 74.6060 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
151 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 455 36.0150 -42.2910 77.0110 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 0 456 35.3320 -42.9870 78.0050 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 0 457 34.8010 -42.2870 79.0780 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 0 458 34.9340 -40.8960 79.1960 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 0 459 35.6280 -40.2240 78.1810 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 0 460 36.1630 -40.9080 77.0990 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 0 461 34.3550 -40.1660 80.3610 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 0 462 35.1680 -39.4020 81.2040 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 0 463 34.6400 -38.7240 82.2950 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 0 464 33.2850 -38.8030 82.5720 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 0 465 32.4640 -39.5510 81.7520 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 0 466 32.9900 -40.2310 80.6590 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 0 467 36.5500 -42.9560 75.9290 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 0 468 38.4120 -44.3700 76.2550 C 0 0 0 0 0 1 0 0 0 0 0 0
469 36.9030 -44.3270 76.0750 C 0 0 2 0 0 3 0 0 0 0 0 0
470 36.4060 -45.0660 74.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
471 36.5480 -46.3040 74.8220 O 0 0 0 0 0 1 0 0 0 0 0 0
472 35.8790 -44.3900 73.9300 O 0 0 0 0 0 0 0 0 0 0 0 0
473 1 6 2 0 0 0 0
474 1 2 1 0 0 0 0
475 2 3 2 0 0 0 0
476 3 4 1 0 0 0 0
477 4 7 1 0 0 0 0
478 5 4 2 0 0 0 0
479 6 5 1 0 0 0 0
480 7 12 2 0 0 0 0
481 7 8 1 0 0 0 0
482 8 9 2 0 0 0 0
483 9 10 1 0 0 0 0
484 11 10 2 0 0 0 0
485 12 11 1 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 15 1 0 0 0 0
490 17 16 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: -5.061 4.931 7.619
498 INTER + INTRA: -6.880
499 INTER: -6.253
500 INTRA: -0.628
501 UNBOUND: -0.636
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 -5.061
518
519 > <RMSD_LB>
520 4.931
521
522 > <RMSD_UB>
523 7.619
524
525 $$$$
526 =
527 OpenBabel11082113133D
528
529 18 19 0 0 1 0 0 0 0 0999 V2000
530 36.7630 -45.1070 75.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
531 35.6520 -45.4370 74.2890 C 0 0 0 0 0 3 0 0 0 0 0 0
532 34.3910 -45.0610 74.7250 C 0 0 0 0 0 3 0 0 0 0 0 0
533 34.1980 -44.3610 75.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
534 35.3350 -44.0450 76.6790 C 0 0 0 0 0 3 0 0 0 0 0 0
535 36.6050 -44.4100 76.2570 C 0 0 0 0 0 3 0 0 0 0 0 0
536 32.8290 -43.9700 76.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
537 32.6360 -42.8510 77.1890 C 0 0 0 0 0 3 0 0 0 0 0 0
538 31.3660 -42.4820 77.6170 C 0 0 0 0 0 3 0 0 0 0 0 0
539 30.2620 -43.2320 77.2440 C 0 0 0 0 0 3 0 0 0 0 0 0
540 30.4320 -44.3400 76.4380 C 0 0 0 0 0 3 0 0 0 0 0 0
541 31.7010 -44.7120 76.0090 C 0 0 0 0 0 3 0 0 0 0 0 0
542 38.0310 -45.4600 74.6520 O 0 0 0 0 0 0 0 0 0 0 0 0
543 39.3940 -43.7420 75.5250 C 0 0 0 0 0 1 0 0 0 0 0 0
544 38.9320 -44.4330 74.2520 C 0 0 2 0 0 3 0 0 0 0 0 0
545 38.1890 -43.5170 73.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
546 37.9770 -43.9590 72.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
547 37.8280 -42.4000 73.7050 O 0 0 0 0 0 1 0 0 0 0 0 0
165 1 6 1 0 0 0 0 548 1 6 1 0 0 0 0
166 2 3 1 0 0 0 0 549 2 3 1 0 0 0 0
167 2 1 2 0 0 0 0 550 2 1 2 0 0 0 0
168 3 4 2 0 0 0 0 551 3 4 2 0 0 0 0
169 4 7 1 0 0 0 0 552 4 7 1 0 0 0 0
174 10 9 1 0 0 0 0 557 10 9 1 0 0 0 0
175 11 10 2 0 0 0 0 558 11 10 2 0 0 0 0
176 12 7 2 0 0 0 0 559 12 7 2 0 0 0 0
177 12 11 1 0 0 0 0 560 12 11 1 0 0 0 0
178 13 1 1 0 0 0 0 561 13 1 1 0 0 0 0
179 15 14 1 1 0 0 0
180 15 13 1 0 0 0 0 562 15 13 1 0 0 0 0
563 15 14 1 1 0 0 0
564 16 18 1 0 0 0 0
181 16 15 1 0 0 0 0 565 16 15 1 0 0 0 0
182 16 18 1 0 0 0 0
183 17 16 2 0 0 0 0 566 17 16 2 0 0 0 0
184 M END 567 M END
185 > <MODEL> 568 > <MODEL>
186 3 569 8
187 570
188 > <REMARK> 571 > <REMARK>
189 VINA RESULT: -5.8 3.605 7.128 572 VINA RESULT: -4.610 2.766 3.739
190 Name = 573 INTER + INTRA: -6.324
191 5 active torsions: 574 INTER: -6.577
192 status: ('A' for Active; 'I' for Inactive) 575 INTRA: 0.253
193 1 A between atoms: C_1 and C_8 576 UNBOUND: -0.636
194 2 A between atoms: C_2 and C_13 577 Name =
195 3 A between atoms: C_8 and C_9 578 5 active torsions:
196 4 A between atoms: C_8 and O_18 579 status: ('A' for Active; 'I' for Inactive)
197 5 A between atoms: C_10 and O_18 580 1 A between atoms: C_1 and C_8
198 x y z vdW Elec q Type 581 2 A between atoms: C_2 and C_13
199 _______ _______ _______ _____ _____ ______ ____ 582 3 A between atoms: C_8 and C_9
200 583 4 A between atoms: C_8 and O_18
201 > <TORSDO> 584 5 A between atoms: C_10 and O_18
202 F 4 585 x y z vdW Elec q Type
203 586 _______ _______ _______ _____ _____ ______ ____
204 > <SCORE> 587
205 -5.8 588 > <TORSDO>
206 589 F 4
207 > <RMSD_LB> 590
208 3.605 591 > <SCORE>
209 592 -4.610
210 > <RMSD_UB> 593
211 7.128 594 > <RMSD_LB>
212 595 2.766
213 $$$$ 596
214 = 597 > <RMSD_UB>
215 OpenBabel07272015563D 598 3.739
216 599
217 18 19 0 0 1 0 0 0 0 0999 V2000 600 $$$$
218 34.0470 -41.9620 78.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 601 =
219 35.0270 -42.8940 78.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 602 OpenBabel11082113133D
220 34.8040 -43.7600 77.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 603
221 33.6180 -43.7290 76.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 604 18 19 0 0 1 0 0 0 0 0999 V2000
222 32.6510 -42.7810 77.2000 C 0 0 0 0 0 3 0 0 0 0 0 0 605 31.3630 -44.6700 73.1330 C 0 0 0 0 0 0 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 0 606 31.6520 -45.8770 72.5020 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 0 607 30.9320 -46.2380 71.3740 C 0 0 0 0 0 3 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 0 608 29.9170 -45.4260 70.8480 C 0 0 0 0 0 0 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 0 609 29.6500 -44.2180 71.5060 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 0 610 30.3620 -43.8390 72.6340 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 0 611 29.1570 -45.8380 69.6320 C 0 0 0 0 0 0 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 0 612 29.1900 -45.0630 68.4690 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 0 613 28.4800 -45.4350 67.3340 C 0 0 0 0 0 3 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 0 614 27.7140 -46.5890 67.3410 C 0 0 0 0 0 3 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 0 615 27.6690 -47.3700 68.4800 C 0 0 0 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 0 616 28.3770 -47.0000 69.6170 C 0 0 0 0 0 3 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 0 617 32.0640 -44.2780 74.2530 O 0 0 0 0 0 0 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 0 618 32.2260 -45.4420 76.3020 C 0 0 0 0 0 1 0 0 0 0 0 0
236 1 13 1 0 0 0 0 619 32.8600 -45.2420 74.9340 C 0 0 2 0 0 3 0 0 0 0 0 0
237 2 1 1 0 0 0 0 620 34.2880 -44.7070 74.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
238 3 2 2 0 0 0 0 621 34.6160 -44.0700 76.0050 O 0 0 0 0 0 1 0 0 0 0 0 0
239 4 5 2 0 0 0 0 622 35.0350 -44.9550 74.0180 O 0 0 0 0 0 0 0 0 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
254 18 16 2 0 0 0 0
255 M END
256 > <MODEL>
257 4
258
259 > <REMARK>
260 VINA RESULT: -5.7 4.132 5.378
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 -5.7
277
278 > <RMSD_LB>
279 4.132
280
281 > <RMSD_UB>
282 5.378
283
284 $$$$
285 =
286 OpenBabel07272015563D
287
288 18 19 0 0 1 0 0 0 0 0999 V2000
289 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
290 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0
291 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0
292 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
293 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0
294 34.5320 -45.3670 73.9790 C 0 0 0 0 0 3 0 0 0 0 0 0
295 30.9150 -44.3100 74.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
296 30.3330 -44.6040 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0
297 28.9790 -44.3920 73.0200 C 0 0 0 0 0 3 0 0 0 0 0 0
298 28.1780 -43.8730 74.0240 C 0 0 0 0 0 3 0 0 0 0 0 0
299 28.7330 -43.5780 75.2540 C 0 0 0 0 0 3 0 0 0 0 0 0
300 30.0870 -43.7890 75.4850 C 0 0 0 0 0 3 0 0 0 0 0 0
301 36.4550 -45.1650 75.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
302 38.4810 -45.7510 74.3210 C 0 0 0 0 0 1 0 0 0 0 0 0
303 37.3810 -44.7040 74.4070 C 0 0 2 0 0 3 0 0 0 0 0 0
304 37.8700 -43.3270 74.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
305 38.9280 -43.2880 75.5070 O 0 0 0 0 0 1 0 0 0 0 0 0
306 37.1950 -42.3360 74.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
307 1 13 1 0 0 0 0
308 1 2 1 0 0 0 0
309 3 2 2 0 0 0 0
310 4 3 1 0 0 0 0
311 5 6 1 0 0 0 0
312 5 4 2 0 0 0 0
313 6 1 2 0 0 0 0
314 7 4 1 0 0 0 0
315 7 12 1 0 0 0 0
316 8 7 2 0 0 0 0
317 9 8 1 0 0 0 0
318 9 10 2 0 0 0 0
319 10 11 1 0 0 0 0
320 11 12 2 0 0 0 0
321 15 14 1 1 0 0 0
322 15 16 1 0 0 0 0
323 15 13 1 0 0 0 0
324 16 17 1 0 0 0 0
325 18 16 2 0 0 0 0
326 M END
327 > <MODEL>
328 5
329
330 > <REMARK>
331 VINA RESULT: -5.7 1.315 2.281
332 Name =
333 5 active torsions:
334 status: ('A' for Active; 'I' for Inactive)
335 1 A between atoms: C_1 and C_8
336 2 A between atoms: C_2 and C_13
337 3 A between atoms: C_8 and C_9
338 4 A between atoms: C_8 and O_18
339 5 A between atoms: C_10 and O_18
340 x y z vdW Elec q Type
341 _______ _______ _______ _____ _____ ______ ____
342
343 > <TORSDO>
344 F 4
345
346 > <SCORE>
347 -5.7
348
349 > <RMSD_LB>
350 1.315
351
352 > <RMSD_UB>
353 2.281
354
355 $$$$
356 =
357 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 0 623 1 13 1 0 0 0 0
380 2 1 2 0 0 0 0 624 2 1 2 0 0 0 0
381 3 4 2 0 0 0 0
382 3 2 1 0 0 0 0 625 3 2 1 0 0 0 0
626 4 3 2 0 0 0 0
383 4 5 1 0 0 0 0 627 4 5 1 0 0 0 0
384 5 6 2 0 0 0 0 628 5 6 2 0 0 0 0
385 7 12 1 0 0 0 0 629 6 1 1 0 0 0 0
386 7 4 1 0 0 0 0 630 7 4 1 0 0 0 0
387 8 7 2 0 0 0 0 631 8 7 2 0 0 0 0
388 9 10 2 0 0 0 0 632 9 10 2 0 0 0 0
389 9 8 1 0 0 0 0 633 9 8 1 0 0 0 0
390 10 11 1 0 0 0 0 634 10 11 1 0 0 0 0
391 11 12 2 0 0 0 0 635 11 12 2 0 0 0 0
392 15 14 1 6 0 0 0 636 12 7 1 0 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 OpenBabel07272015563D
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
454 5 4 1 0 0 0 0
455 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 0 637 13 15 1 0 0 0 0
463 13 1 1 0 0 0 0 638 15 16 1 0 0 0 0
464 15 14 1 6 0 0 0 639 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: -5.2 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 OpenBabel07272015563D
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 0 640 16 17 1 0 0 0 0
538 18 16 2 0 0 0 0 641 18 16 2 0 0 0 0
539 M END 642 M END
540 > <MODEL> 643 > <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
598 7 12 1 0 0 0 0
599 8 7 2 0 0 0 0
600 8 9 1 0 0 0 0
601 9 10 2 0 0 0 0
602 10 11 1 0 0 0 0
603 12 11 2 0 0 0 0
604 13 1 1 0 0 0 0
605 15 14 1 6 0 0 0
606 15 16 1 0 0 0 0
607 15 13 1 0 0 0 0
608 16 18 1 0 0 0 0
609 17 16 2 0 0 0 0
610 M END
611 > <MODEL>
612 9 644 9
613 645
614 > <REMARK> 646 > <REMARK>
615 VINA RESULT: -5.0 4.531 6.799 647 VINA RESULT: -4.515 2.478 4.537
616 Name = 648 INTER + INTRA: -6.207
617 5 active torsions: 649 INTER: -5.570
618 status: ('A' for Active; 'I' for Inactive) 650 INTRA: -0.636
619 1 A between atoms: C_1 and C_8 651 UNBOUND: -0.636
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 -4.515
636 > <RMSD_UB> 668
637 6.799 669 > <RMSD_LB>
638 670 2.478
639 $$$$ 671
672 > <RMSD_UB>
673 4.537
674
675 $$$$