Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand2_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 16 16 0 0 0 0 0 0 0 0999 V2000 4 16 16 0 0 0 0 0 0 0 0999 V2000
5 30.6630 -43.6920 75.9580 C 0 0 0 0 0 1 0 0 0 0 0 0 5 30.6810 -43.7000 75.9980 C 0 0 0 0 0 1 0 0 0 0 0 0
6 34.9860 -42.7620 78.3530 C 0 0 0 0 0 1 0 0 0 0 0 0 6 35.0390 -42.7570 78.3220 C 0 0 0 0 0 1 0 0 0 0 0 0
7 32.1620 -43.8570 76.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 7 32.1820 -43.8610 76.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
8 32.8840 -43.2860 77.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 8 32.9190 -43.2870 77.0890 C 0 0 0 0 0 3 0 0 0 0 0 0
9 34.2670 -43.4120 77.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 9 34.3040 -43.4090 77.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
10 34.9330 -44.1500 76.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 10 34.9560 -44.1440 76.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
11 34.2380 -44.7360 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 11 34.2460 -44.7330 75.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
12 32.8570 -44.5700 75.0810 C 0 0 0 0 0 3 0 0 0 0 0 0 12 32.8630 -44.5710 75.0850 C 0 0 0 0 0 3 0 0 0 0 0 0
13 34.9310 -45.5200 74.0510 C 0 0 0 0 0 1 0 0 0 0 0 0 13 34.9240 -45.5140 74.0210 C 0 0 0 0 0 1 0 0 0 0 0 0
14 37.2490 -43.5480 75.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 37.2610 -43.5180 75.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
15 36.3550 -44.3030 76.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 15 36.3800 -44.2920 76.2120 N 0 0 0 0 0 0 0 0 0 0 0 0
16 37.0120 -42.4630 75.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 16 37.0130 -42.4230 75.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
17 36.7080 -45.0190 76.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 17 36.7440 -45.0200 76.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
18 38.6290 -44.1290 75.4640 C 0 0 0 0 0 2 0 0 0 0 0 0 18 38.6420 -44.0900 75.3840 C 0 0 0 0 0 2 0 0 0 0 0 0
19 38.5260 -46.2360 74.4260 C 0 0 0 0 0 1 0 0 0 0 0 0 19 38.5370 -46.2430 74.4440 C 0 0 0 0 0 1 0 0 0 0 0 0
20 38.8100 -44.8480 74.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 20 38.7820 -44.8570 74.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
21 1 3 1 0 0 0 0 21 1 3 1 0 0 0 0
22 3 4 1 0 0 0 0 22 3 4 1 0 0 0 0
23 4 5 2 0 0 0 0 23 4 5 2 0 0 0 0
24 5 2 1 0 0 0 0 24 5 2 1 0 0 0 0
25 6 11 1 0 0 0 0 25 6 11 1 0 0 0 0
37 M END 37 M END
38 > <MODEL> 38 > <MODEL>
39 1 39 1
40 40
41 > <REMARK> 41 > <REMARK>
42 VINA RESULT: -4.9 0.000 0.000 42 VINA RESULT: -4.845 0.000 0.000
43 Name = 43 INTER + INTRA: -6.001
44 7 active torsions: 44 INTER: -5.795
45 status: ('A' for Active; 'I' for Inactive) 45 INTRA: -0.206
46 1 A between atoms: C_1 and C_5 46 UNBOUND: -0.307
47 2 A between atoms: C_2 and C_12 47 Name =
48 3 A between atoms: C_2 and O_15 48 7 active torsions:
49 4 A between atoms: C_3 and O_15 49 status: ('A' for Active; 'I' for Inactive)
50 5 A between atoms: C_4 and C_7 50 1 A between atoms: C_1 and C_5
51 6 A between atoms: C_8 and N_13 51 2 A between atoms: C_2 and C_12
52 7 A between atoms: C_9 and C_11 52 3 A between atoms: C_2 and O_15
53 x y z vdW Elec q Type 53 4 A between atoms: C_3 and O_15
54 _______ _______ _______ _____ _____ ______ ____ 54 5 A between atoms: C_4 and C_7
55 55 6 A between atoms: C_8 and N_13
56 > <TORSDO> 56 7 A between atoms: C_9 and C_11
57 F 3 57 x y z vdW Elec q Type
58 58 _______ _______ _______ _____ _____ ______ ____
59 > <SCORE> 59
60 -4.9 60 > <TORSDO>
61 F 3
62
63 > <SCORE>
64 -4.845
61 65
62 > <RMSD_LB> 66 > <RMSD_LB>
63 0.000 67 0.000
64 68
65 > <RMSD_UB> 69 > <RMSD_UB>
66 0.000 70 0.000
67 71
68 $$$$ 72 $$$$
69 = 73 =
70 OpenBabel07272015563D 74 OpenBabel11082113133D
71 75
72 16 16 0 0 0 0 0 0 0 0999 V2000 76 16 16 0 0 0 0 0 0 0 0999 V2000
73 30.6380 -43.6200 76.0040 C 0 0 0 0 0 1 0 0 0 0 0 0 77 30.7120 -43.8480 76.1330 C 0 0 0 0 0 1 0 0 0 0 0 0
74 34.8470 -45.5590 74.0520 C 0 0 0 0 0 1 0 0 0 0 0 0 78 34.9570 -45.5640 74.0540 C 0 0 0 0 0 1 0 0 0 0 0 0
75 32.1370 -43.7980 76.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 79 32.2200 -43.9560 76.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
76 32.8070 -44.5440 75.1040 C 0 0 0 0 0 3 0 0 0 0 0 0 80 32.8990 -44.6580 75.1680 C 0 0 0 0 0 3 0 0 0 0 0 0
77 34.1860 -44.7340 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 81 34.2860 -44.7840 75.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
78 34.9040 -44.1390 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 82 35.0010 -44.1690 76.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
79 34.2610 -43.3840 77.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 83 34.3490 -43.4560 77.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
80 32.8790 -43.2340 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 84 32.9600 -43.3700 77.1690 C 0 0 0 0 0 3 0 0 0 0 0 0
81 35.0070 -42.7480 78.3160 C 0 0 0 0 0 1 0 0 0 0 0 0 85 35.0930 -42.7990 78.3490 C 0 0 0 0 0 1 0 0 0 0 0 0
82 37.2350 -43.5470 75.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 86 37.2860 -43.5010 75.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
83 36.3240 -44.3110 76.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 87 36.4290 -44.2750 76.2400 N 0 0 0 0 0 0 0 0 0 0 0 0
84 37.0170 -42.4440 75.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 88 37.0040 -42.4320 75.0220 O 0 0 0 0 0 0 0 0 0 0 0 0
85 36.6610 -45.0490 76.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 89 36.8150 -44.9700 76.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
86 38.6100 -44.1400 75.4930 C 0 0 0 0 0 2 0 0 0 0 0 0 90 38.6820 -44.0380 75.3960 C 0 0 0 0 0 2 0 0 0 0 0 0
87 38.5170 -46.2330 74.4250 C 0 0 0 0 0 1 0 0 0 0 0 0 91 38.5900 -46.2000 74.4740 C 0 0 0 0 0 1 0 0 0 0 0 0
88 38.7920 -44.8410 74.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 92 38.8490 -44.8180 74.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
89 1 3 1 0 0 0 0 93 1 3 1 0 0 0 0
90 2 5 1 0 0 0 0 94 2 5 1 0 0 0 0
91 3 8 1 0 0 0 0 95 3 8 1 0 0 0 0
92 4 5 1 0 0 0 0
93 4 3 2 0 0 0 0 96 4 3 2 0 0 0 0
97 5 4 1 0 0 0 0
94 5 6 2 0 0 0 0 98 5 6 2 0 0 0 0
95 6 11 1 0 0 0 0 99 6 11 1 0 0 0 0
96 6 7 1 0 0 0 0 100 6 7 1 0 0 0 0
97 7 9 1 0 0 0 0 101 7 9 1 0 0 0 0
98 8 7 2 0 0 0 0 102 8 7 2 0 0 0 0
105 M END 109 M END
106 > <MODEL> 110 > <MODEL>
107 2 111 2
108 112
109 > <REMARK> 113 > <REMARK>
110 VINA RESULT: -4.9 0.054 2.245 114 VINA RESULT: -4.828 0.097 2.247
111 Name = 115 INTER + INTRA: -5.981
112 7 active torsions: 116 INTER: -5.781
113 status: ('A' for Active; 'I' for Inactive) 117 INTRA: -0.201
114 1 A between atoms: C_1 and C_5 118 UNBOUND: -0.307
115 2 A between atoms: C_2 and C_12 119 Name =
116 3 A between atoms: C_2 and O_15 120 7 active torsions:
117 4 A between atoms: C_3 and O_15 121 status: ('A' for Active; 'I' for Inactive)
118 5 A between atoms: C_4 and C_7 122 1 A between atoms: C_1 and C_5
119 6 A between atoms: C_8 and N_13 123 2 A between atoms: C_2 and C_12
120 7 A between atoms: C_9 and C_11 124 3 A between atoms: C_2 and O_15
121 x y z vdW Elec q Type 125 4 A between atoms: C_3 and O_15
122 _______ _______ _______ _____ _____ ______ ____ 126 5 A between atoms: C_4 and C_7
123 127 6 A between atoms: C_8 and N_13
124 > <TORSDO> 128 7 A between atoms: C_9 and C_11
125 F 3 129 x y z vdW Elec q Type
126 130 _______ _______ _______ _____ _____ ______ ____
127 > <SCORE> 131
128 -4.9 132 > <TORSDO>
129 133 F 3
130 > <RMSD_LB> 134
131 0.054 135 > <SCORE>
132 136 -4.828
133 > <RMSD_UB> 137
134 2.245 138 > <RMSD_LB>
135 139 0.097
136 $$$$ 140
137 = 141 > <RMSD_UB>
138 OpenBabel07272015563D 142 2.247
139 143
140 16 16 0 0 0 0 0 0 0 0999 V2000 144 $$$$
141 38.0230 -46.2220 74.8450 C 0 0 0 0 0 1 0 0 0 0 0 0 145 =
142 33.2980 -45.4940 73.2830 C 0 0 0 0 0 1 0 0 0 0 0 0 146 OpenBabel11082113133D
143 36.6490 -45.6390 75.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 147
144 35.6310 -45.8040 74.1540 C 0 0 0 0 0 3 0 0 0 0 0 0 148 16 16 0 0 0 0 0 0 0 0999 V2000
145 34.3560 -45.2750 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 149 38.0370 -46.2300 74.8090 C 0 0 0 0 0 1 0 0 0 0 0 0
146 34.1160 -44.5520 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 150 33.2950 -45.5370 73.2860 C 0 0 0 0 0 1 0 0 0 0 0 0
147 35.1210 -44.3600 76.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 151 36.6620 -45.6550 75.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
148 36.3760 -44.9120 76.2320 C 0 0 0 0 0 3 0 0 0 0 0 0 152 35.6370 -45.8290 74.1380 C 0 0 0 0 0 3 0 0 0 0 0 0
149 34.8910 -43.5790 77.7450 C 0 0 0 0 0 1 0 0 0 0 0 0 153 34.3610 -45.3070 74.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
150 31.7380 -44.6630 76.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 154 34.1270 -44.5790 75.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
151 32.8230 -43.9830 75.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 155 35.1400 -44.3770 76.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
152 31.7530 -45.7780 76.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 156 36.3950 -44.9230 76.2050 C 0 0 0 0 0 3 0 0 0 0 0 0
153 32.7190 -43.0170 75.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 157 34.9170 -43.5910 77.7240 C 0 0 0 0 0 1 0 0 0 0 0 0
154 30.4130 -43.9890 75.9400 C 0 0 0 0 0 2 0 0 0 0 0 0 158 31.7520 -44.7030 76.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
155 29.7710 -44.0660 73.6790 C 0 0 0 0 0 1 0 0 0 0 0 0 159 32.8330 -44.0160 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
156 30.3520 -43.2890 74.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 160 31.7730 -45.8210 76.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
161 32.7250 -43.0490 75.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
162 30.4240 -44.0310 75.9480 C 0 0 0 0 0 2 0 0 0 0 0 0
163 29.8220 -44.0180 73.6750 C 0 0 0 0 0 1 0 0 0 0 0 0
164 30.3740 -43.2790 74.7620 O 0 0 0 0 0 0 0 0 0 0 0 0
157 1 3 1 0 0 0 0 165 1 3 1 0 0 0 0
158 2 5 1 0 0 0 0 166 2 5 1 0 0 0 0
159 3 8 1 0 0 0 0 167 3 8 1 0 0 0 0
160 4 5 1 0 0 0 0 168 4 5 1 0 0 0 0
161 4 3 2 0 0 0 0 169 4 3 2 0 0 0 0
173 M END 181 M END
174 > <MODEL> 182 > <MODEL>
175 3 183 3
176 184
177 > <REMARK> 185 > <REMARK>
178 VINA RESULT: -4.9 2.926 5.781 186 VINA RESULT: -4.775 2.932 5.781
179 Name = 187 INTER + INTRA: -5.919
180 7 active torsions: 188 INTER: -5.651
181 status: ('A' for Active; 'I' for Inactive) 189 INTRA: -0.268
182 1 A between atoms: C_1 and C_5 190 UNBOUND: -0.307
183 2 A between atoms: C_2 and C_12 191 Name =
184 3 A between atoms: C_2 and O_15 192 7 active torsions:
185 4 A between atoms: C_3 and O_15 193 status: ('A' for Active; 'I' for Inactive)
186 5 A between atoms: C_4 and C_7 194 1 A between atoms: C_1 and C_5
187 6 A between atoms: C_8 and N_13 195 2 A between atoms: C_2 and C_12
188 7 A between atoms: C_9 and C_11 196 3 A between atoms: C_2 and O_15
189 x y z vdW Elec q Type 197 4 A between atoms: C_3 and O_15
190 _______ _______ _______ _____ _____ ______ ____ 198 5 A between atoms: C_4 and C_7
191 199 6 A between atoms: C_8 and N_13
192 > <TORSDO> 200 7 A between atoms: C_9 and C_11
193 F 3 201 x y z vdW Elec q Type
194 202 _______ _______ _______ _____ _____ ______ ____
195 > <SCORE> 203
196 -4.9 204 > <TORSDO>
197 205 F 3
198 > <RMSD_LB> 206
199 2.926 207 > <SCORE>
208 -4.775
209
210 > <RMSD_LB>
211 2.932
200 212
201 > <RMSD_UB> 213 > <RMSD_UB>
202 5.781 214 5.781
203 215
204 $$$$ 216 $$$$
205 = 217 =
206 OpenBabel07272015563D 218 OpenBabel11082113133D
207 219
208 16 16 0 0 0 0 0 0 0 0999 V2000 220 16 16 0 0 0 0 0 0 0 0999 V2000
209 38.0050 -46.2210 74.8190 C 0 0 0 0 0 1 0 0 0 0 0 0 221 38.0090 -46.2360 74.8200 C 0 0 0 0 0 1 0 0 0 0 0 0
210 34.8850 -43.6110 77.7760 C 0 0 0 0 0 1 0 0 0 0 0 0 222 34.9070 -43.5950 77.7690 C 0 0 0 0 0 1 0 0 0 0 0 0
211 36.6360 -45.6310 75.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 223 36.6430 -45.6380 75.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
212 36.3620 -44.9220 76.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 224 36.3740 -44.9210 76.2240 C 0 0 0 0 0 3 0 0 0 0 0 0
213 35.1100 -44.3700 76.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 225 35.1250 -44.3620 76.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
214 34.1040 -44.5530 75.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 226 34.1160 -44.5460 75.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
215 34.3420 -45.2690 74.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 227 34.3480 -45.2690 74.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
216 35.6140 -45.7970 74.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 228 35.6180 -45.8050 74.1470 C 0 0 0 0 0 3 0 0 0 0 0 0
217 33.2760 -45.4880 73.3030 C 0 0 0 0 0 1 0 0 0 0 0 0 229 33.2800 -45.4890 73.3100 C 0 0 0 0 0 1 0 0 0 0 0 0
218 31.7240 -44.7130 76.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 230 31.7370 -44.6920 76.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
219 32.7980 -44.0100 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 231 32.8130 -43.9960 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
220 31.7600 -45.8260 76.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 232 31.7670 -45.8050 76.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
221 32.6750 -43.0460 75.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 233 32.6950 -43.0310 75.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
222 30.3870 -44.0650 75.9250 C 0 0 0 0 0 2 0 0 0 0 0 0 234 30.4030 -44.0380 75.9270 C 0 0 0 0 0 2 0 0 0 0 0 0
223 29.8160 -44.0300 73.6440 C 0 0 0 0 0 1 0 0 0 0 0 0 235 29.8110 -44.0700 73.6510 C 0 0 0 0 0 1 0 0 0 0 0 0
224 30.3450 -43.2990 74.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 236 30.3510 -43.3070 74.7280 O 0 0 0 0 0 0 0 0 0 0 0 0
225 1 3 1 0 0 0 0 237 1 3 1 0 0 0 0
226 3 4 1 0 0 0 0 238 3 4 1 0 0 0 0
227 4 5 2 0 0 0 0 239 4 5 2 0 0 0 0
228 5 2 1 0 0 0 0 240 5 2 1 0 0 0 0
229 6 11 1 0 0 0 0 241 6 11 1 0 0 0 0
241 M END 253 M END
242 > <MODEL> 254 > <MODEL>
243 4 255 4
244 256
245 > <REMARK> 257 > <REMARK>
246 VINA RESULT: -4.8 2.936 5.356 258 VINA RESULT: -4.759 2.937 5.352
247 Name = 259 INTER + INTRA: -5.900
248 7 active torsions: 260 INTER: -5.644
249 status: ('A' for Active; 'I' for Inactive) 261 INTRA: -0.255
250 1 A between atoms: C_1 and C_5 262 UNBOUND: -0.307
251 2 A between atoms: C_2 and C_12 263 Name =
252 3 A between atoms: C_2 and O_15 264 7 active torsions:
253 4 A between atoms: C_3 and O_15 265 status: ('A' for Active; 'I' for Inactive)
254 5 A between atoms: C_4 and C_7 266 1 A between atoms: C_1 and C_5
255 6 A between atoms: C_8 and N_13 267 2 A between atoms: C_2 and C_12
256 7 A between atoms: C_9 and C_11 268 3 A between atoms: C_2 and O_15
257 x y z vdW Elec q Type 269 4 A between atoms: C_3 and O_15
258 _______ _______ _______ _____ _____ ______ ____ 270 5 A between atoms: C_4 and C_7
259 271 6 A between atoms: C_8 and N_13
260 > <TORSDO> 272 7 A between atoms: C_9 and C_11
261 F 3 273 x y z vdW Elec q Type
262 274 _______ _______ _______ _____ _____ ______ ____
263 > <SCORE> 275
264 -4.8 276 > <TORSDO>
265 277 F 3
266 > <RMSD_LB> 278
267 2.936 279 > <SCORE>
268 280 -4.759
269 > <RMSD_UB> 281
270 5.356 282 > <RMSD_LB>
271 283 2.937
272 $$$$ 284
273 = 285 > <RMSD_UB>
274 OpenBabel07272015563D 286 5.352
275 287
276 16 16 0 0 0 0 0 0 0 0999 V2000 288 $$$$
277 33.2290 -45.8600 73.2900 C 0 0 0 0 0 1 0 0 0 0 0 0 289 =
278 35.8690 -43.7300 77.0020 C 0 0 0 0 0 1 0 0 0 0 0 0 290 OpenBabel11082113133D
279 33.2580 -45.0660 74.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 291
280 34.4600 -44.7550 75.1960 C 0 0 0 0 0 3 0 0 0 0 0 0 292 16 16 0 0 0 0 0 0 0 0999 V2000
281 34.5240 -44.0310 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 293 31.6230 -46.0390 72.0450 C 0 0 0 0 0 1 0 0 0 0 0 0
282 33.3120 -43.6120 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 294 35.6940 -44.9840 74.8020 C 0 0 0 0 0 1 0 0 0 0 0 0
283 32.0760 -43.9130 76.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 295 32.2260 -45.6150 73.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
284 32.0820 -44.6420 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 296 33.6000 -45.4850 73.5120 C 0 0 0 0 0 3 0 0 0 0 0 0
285 30.7650 -43.4850 76.9630 C 0 0 0 0 0 1 0 0 0 0 0 0 297 34.1910 -45.1040 74.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
286 33.4340 -41.5330 78.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 298 33.3420 -44.8470 75.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
287 33.3240 -42.8700 78.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 299 31.9480 -44.9740 75.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
288 33.2510 -40.7400 77.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 300 31.4220 -45.3620 74.4650 C 0 0 0 0 0 3 0 0 0 0 0 0
289 33.2460 -43.3800 79.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 301 31.0200 -44.7170 76.8500 C 0 0 0 0 0 1 0 0 0 0 0 0
290 33.8510 -41.0030 79.6230 C 0 0 0 0 0 2 0 0 0 0 0 0 302 33.9900 -43.1950 77.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
291 35.8650 -39.8690 80.0590 C 0 0 0 0 0 1 0 0 0 0 0 0 303 33.9010 -44.4580 77.0640 N 0 0 0 0 0 0 0 0 0 0 0 0
292 34.5380 -39.7800 79.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 304 33.3660 -42.2390 77.0740 O 0 0 0 0 0 0 0 0 0 0 0 0
293 1 3 1 0 0 0 0 305 34.2480 -45.1730 77.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
294 3 8 2 0 0 0 0 306 34.9710 -42.9650 78.6340 C 0 0 0 0 0 2 0 0 0 0 0 0
295 3 4 1 0 0 0 0 307 35.3290 -40.8300 79.5540 C 0 0 0 0 0 1 0 0 0 0 0 0
296 4 5 2 0 0 0 0 308 34.5300 -42.0110 79.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
297 5 6 1 0 0 0 0
298 5 2 1 0 0 0 0
299 6 11 1 0 0 0 0
300 7 6 2 0 0 0 0
301 7 9 1 0 0 0 0
302 8 7 1 0 0 0 0
303 10 14 1 0 0 0 0
304 11 10 1 0 0 0 0
305 11 13 1 0 0 0 0
306 12 10 2 0 0 0 0
307 16 14 1 0 0 0 0
308 16 15 1 0 0 0 0
309 M END
310 > <MODEL>
311 5
312
313 > <REMARK>
314 VINA RESULT: -4.4 3.022 4.768
315 Name =
316 7 active torsions:
317 status: ('A' for Active; 'I' for Inactive)
318 1 A between atoms: C_1 and C_5
319 2 A between atoms: C_2 and C_12
320 3 A between atoms: C_2 and O_15
321 4 A between atoms: C_3 and O_15
322 5 A between atoms: C_4 and C_7
323 6 A between atoms: C_8 and N_13
324 7 A between atoms: C_9 and C_11
325 x y z vdW Elec q Type
326 _______ _______ _______ _____ _____ ______ ____
327
328 > <TORSDO>
329 F 3
330
331 > <SCORE>
332 -4.4
333
334 > <RMSD_LB>
335 3.022
336
337 > <RMSD_UB>
338 4.768
339
340 $$$$
341 =
342 OpenBabel07272015563D
343
344 16 16 0 0 0 0 0 0 0 0999 V2000
345 34.1020 -42.8360 78.0350 C 0 0 0 0 0 1 0 0 0 0 0 0
346 30.2120 -43.8830 75.0250 C 0 0 0 0 0 1 0 0 0 0 0 0
347 33.5570 -43.5290 76.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
348 32.2170 -43.4180 76.4600 C 0 0 0 0 0 3 0 0 0 0 0 0
349 31.6800 -44.0490 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
350 32.5460 -44.8210 74.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
351 33.9050 -44.9610 74.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
352 34.3790 -44.3080 76.0060 C 0 0 0 0 0 3 0 0 0 0 0 0
353 34.8500 -45.7930 74.0470 C 0 0 0 0 0 1 0 0 0 0 0 0
354 31.9210 -44.9500 72.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
355 32.0410 -45.4940 73.3910 N 0 0 0 0 0 0 0 0 0 0 0 0
356 32.4780 -43.9270 71.7900 O 0 0 0 0 0 0 0 0 0 0 0 0
357 31.7570 -46.4300 73.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
358 30.9930 -45.6600 71.2190 C 0 0 0 0 0 2 0 0 0 0 0 0
359 28.7910 -46.1550 71.8790 C 0 0 0 0 0 1 0 0 0 0 0 0
360 30.1510 -46.5830 71.8620 O 0 0 0 0 0 0 0 0 0 0 0 0
361 2 5 1 0 0 0 0
362 3 1 1 0 0 0 0
363 4 3 1 0 0 0 0
364 5 4 2 0 0 0 0
365 6 7 2 0 0 0 0
366 6 5 1 0 0 0 0
367 7 8 1 0 0 0 0
368 8 3 2 0 0 0 0
369 9 7 1 0 0 0 0
370 10 11 1 0 0 0 0
371 11 13 1 0 0 0 0
372 11 6 1 0 0 0 0
373 12 10 2 0 0 0 0
374 14 16 1 0 0 0 0
375 14 10 1 0 0 0 0
376 16 15 1 0 0 0 0
377 M END
378 > <MODEL>
379 6
380
381 > <REMARK>
382 VINA RESULT: -4.4 3.619 5.454
383 Name =
384 7 active torsions:
385 status: ('A' for Active; 'I' for Inactive)
386 1 A between atoms: C_1 and C_5
387 2 A between atoms: C_2 and C_12
388 3 A between atoms: C_2 and O_15
389 4 A between atoms: C_3 and O_15
390 5 A between atoms: C_4 and C_7
391 6 A between atoms: C_8 and N_13
392 7 A between atoms: C_9 and C_11
393 x y z vdW Elec q Type
394 _______ _______ _______ _____ _____ ______ ____
395
396 > <TORSDO>
397 F 3
398
399 > <SCORE>
400 -4.4
401
402 > <RMSD_LB>
403 3.619
404
405 > <RMSD_UB>
406 5.454
407
408 $$$$
409 =
410 OpenBabel07272015563D
411
412 16 16 0 0 0 0 0 0 0 0999 V2000
413 37.6660 -45.0510 74.2760 C 0 0 0 0 0 1 0 0 0 0 0 0
414 34.2170 -43.3860 77.5340 C 0 0 0 0 0 1 0 0 0 0 0 0
415 36.2250 -44.9910 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
416 35.8580 -44.2660 75.8520 C 0 0 0 0 0 3 0 0 0 0 0 0
417 34.5410 -44.1940 76.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
418 33.5660 -44.8900 75.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
419 33.8990 -45.6390 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
420 35.2350 -45.6720 74.0350 C 0 0 0 0 0 3 0 0 0 0 0 0
421 32.8740 -46.4020 73.6340 C 0 0 0 0 0 1 0 0 0 0 0 0
422 31.2640 -44.0020 75.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
423 32.1980 -44.8530 75.9900 N 0 0 0 0 0 0 0 0 0 0 0 0
424 31.3560 -43.3450 74.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
425 31.9190 -45.5020 76.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
426 30.0390 -43.8400 76.3840 C 0 0 0 0 0 2 0 0 0 0 0 0
427 30.6240 -41.9060 77.5880 C 0 0 0 0 0 1 0 0 0 0 0 0
428 30.3200 -43.2980 77.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
429 1 3 1 0 0 0 0
430 3 4 1 0 0 0 0
431 4 5 2 0 0 0 0
432 5 2 1 0 0 0 0
433 6 11 1 0 0 0 0
434 6 5 1 0 0 0 0
435 7 6 2 0 0 0 0
436 8 7 1 0 0 0 0
437 8 3 2 0 0 0 0
438 9 7 1 0 0 0 0
439 10 11 1 0 0 0 0
440 10 14 1 0 0 0 0
441 11 13 1 0 0 0 0
442 12 10 2 0 0 0 0
443 14 16 1 0 0 0 0
444 15 16 1 0 0 0 0
445 M END
446 > <MODEL>
447 7
448
449 > <REMARK>
450 VINA RESULT: -4.4 2.872 5.439
451 Name =
452 7 active torsions:
453 status: ('A' for Active; 'I' for Inactive)
454 1 A between atoms: C_1 and C_5
455 2 A between atoms: C_2 and C_12
456 3 A between atoms: C_2 and O_15
457 4 A between atoms: C_3 and O_15
458 5 A between atoms: C_4 and C_7
459 6 A between atoms: C_8 and N_13
460 7 A between atoms: C_9 and C_11
461 x y z vdW Elec q Type
462 _______ _______ _______ _____ _____ ______ ____
463
464 > <TORSDO>
465 F 3
466
467 > <SCORE>
468 -4.4
469
470 > <RMSD_LB>
471 2.872
472
473 > <RMSD_UB>
474 5.439
475
476 $$$$
477 =
478 OpenBabel07272015563D
479
480 16 16 0 0 0 0 0 0 0 0999 V2000
481 33.0000 -46.1400 73.3060 C 0 0 0 0 0 1 0 0 0 0 0 0
482 30.2820 -43.6030 76.6920 C 0 0 0 0 0 1 0 0 0 0 0 0
483 32.9430 -45.2800 74.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
484 31.7280 -44.8410 75.0580 C 0 0 0 0 0 3 0 0 0 0 0 0
485 31.6390 -44.0430 76.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
486 32.8370 -43.6810 76.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
487 34.0840 -44.1000 76.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
488 34.1040 -44.8940 75.1990 C 0 0 0 0 0 3 0 0 0 0 0 0
489 35.3820 -43.7140 77.0000 C 0 0 0 0 0 1 0 0 0 0 0 0
490 32.8340 -41.5100 78.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
491 32.7990 -42.8550 78.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
492 32.6140 -40.7950 77.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
493 32.7430 -43.3080 78.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
494 33.2110 -40.8640 79.3090 C 0 0 0 0 0 2 0 0 0 0 0 0
495 35.4760 -40.2630 79.5100 C 0 0 0 0 0 1 0 0 0 0 0 0
496 34.1610 -39.8380 79.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
497 1 3 1 0 0 0 0 309 1 3 1 0 0 0 0
498 3 4 2 0 0 0 0 310 3 4 2 0 0 0 0
499 3 8 1 0 0 0 0 311 3 8 1 0 0 0 0
500 4 5 1 0 0 0 0 312 4 5 1 0 0 0 0
501 5 2 1 0 0 0 0 313 5 2 1 0 0 0 0
506 8 7 2 0 0 0 0 318 8 7 2 0 0 0 0
507 10 14 1 0 0 0 0 319 10 14 1 0 0 0 0
508 11 10 1 0 0 0 0 320 11 10 1 0 0 0 0
509 11 13 1 0 0 0 0 321 11 13 1 0 0 0 0
510 12 10 2 0 0 0 0 322 12 10 2 0 0 0 0
323 14 16 1 0 0 0 0
324 15 16 1 0 0 0 0
325 M END
326 > <MODEL>
327 5
328
329 > <REMARK>
330 VINA RESULT: -4.687 2.632 4.455
331 INTER + INTRA: -5.815
332 INTER: -5.728
333 INTRA: -0.088
334 UNBOUND: -0.307
335 Name =
336 7 active torsions:
337 status: ('A' for Active; 'I' for Inactive)
338 1 A between atoms: C_1 and C_5
339 2 A between atoms: C_2 and C_12
340 3 A between atoms: C_2 and O_15
341 4 A between atoms: C_3 and O_15
342 5 A between atoms: C_4 and C_7
343 6 A between atoms: C_8 and N_13
344 7 A between atoms: C_9 and C_11
345 x y z vdW Elec q Type
346 _______ _______ _______ _____ _____ ______ ____
347
348 > <TORSDO>
349 F 3
350
351 > <SCORE>
352 -4.687
353
354 > <RMSD_LB>
355 2.632
356
357 > <RMSD_UB>
358 4.455
359
360 $$$$
361 =
362 OpenBabel11082113133D
363
364 16 16 0 0 0 0 0 0 0 0999 V2000
365 31.7290 -46.0370 72.1170 C 0 0 0 0 0 1 0 0 0 0 0 0
366 30.9150 -44.5810 76.8610 C 0 0 0 0 0 1 0 0 0 0 0 0
367 32.2770 -45.5910 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
368 31.4290 -45.3000 74.5120 C 0 0 0 0 0 3 0 0 0 0 0 0
369 31.8990 -44.8810 75.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
370 33.2880 -44.7550 75.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
371 34.1770 -45.0340 74.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
372 33.6420 -45.4460 73.6480 C 0 0 0 0 0 3 0 0 0 0 0 0
373 35.6680 -44.8950 75.0110 C 0 0 0 0 0 1 0 0 0 0 0 0
374 33.8920 -43.0420 77.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
375 33.8210 -44.3200 77.1720 N 0 0 0 0 0 0 0 0 0 0 0 0
376 33.2680 -42.1070 77.1010 O 0 0 0 0 0 0 0 0 0 0 0 0
377 34.1640 -45.0130 77.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
378 34.8510 -42.7670 78.7110 C 0 0 0 0 0 2 0 0 0 0 0 0
379 35.1300 -40.6520 79.7000 C 0 0 0 0 0 1 0 0 0 0 0 0
380 35.4700 -41.5090 78.6130 O 0 0 0 0 0 0 0 0 0 0 0 0
381 1 3 1 0 0 0 0
382 3 8 2 0 0 0 0
383 3 4 1 0 0 0 0
384 4 5 2 0 0 0 0
385 5 6 1 0 0 0 0
386 5 2 1 0 0 0 0
387 6 11 1 0 0 0 0
388 7 9 1 0 0 0 0
389 7 6 2 0 0 0 0
390 8 7 1 0 0 0 0
391 10 14 1 0 0 0 0
392 11 10 1 0 0 0 0
393 11 13 1 0 0 0 0
394 12 10 2 0 0 0 0
511 16 14 1 0 0 0 0 395 16 14 1 0 0 0 0
512 16 15 1 0 0 0 0 396 16 15 1 0 0 0 0
513 M END 397 M END
514 > <MODEL> 398 > <MODEL>
515 8 399 6
516 400
517 > <REMARK> 401 > <REMARK>
518 VINA RESULT: -4.3 3.225 4.866 402 VINA RESULT: -4.581 2.572 4.212
519 Name = 403 INTER + INTRA: -5.691
520 7 active torsions: 404 INTER: -5.578
521 status: ('A' for Active; 'I' for Inactive) 405 INTRA: -0.113
522 1 A between atoms: C_1 and C_5 406 UNBOUND: -0.307
523 2 A between atoms: C_2 and C_12 407 Name =
524 3 A between atoms: C_2 and O_15 408 7 active torsions:
525 4 A between atoms: C_3 and O_15 409 status: ('A' for Active; 'I' for Inactive)
526 5 A between atoms: C_4 and C_7 410 1 A between atoms: C_1 and C_5
527 6 A between atoms: C_8 and N_13 411 2 A between atoms: C_2 and C_12
528 7 A between atoms: C_9 and C_11 412 3 A between atoms: C_2 and O_15
529 x y z vdW Elec q Type 413 4 A between atoms: C_3 and O_15
530 _______ _______ _______ _____ _____ ______ ____ 414 5 A between atoms: C_4 and C_7
531 415 6 A between atoms: C_8 and N_13
532 > <TORSDO> 416 7 A between atoms: C_9 and C_11
533 F 3 417 x y z vdW Elec q Type
534 418 _______ _______ _______ _____ _____ ______ ____
535 > <SCORE> 419
536 -4.3 420 > <TORSDO>
537 421 F 3
538 > <RMSD_LB> 422
539 3.225 423 > <SCORE>
540 424 -4.581
541 > <RMSD_UB> 425
542 4.866 426 > <RMSD_LB>
543 427 2.572
544 $$$$ 428
545 = 429 > <RMSD_UB>
546 OpenBabel07272015563D 430 4.212
547 431
548 16 16 0 0 0 0 0 0 0 0999 V2000 432 $$$$
549 35.5480 -45.7130 74.5570 C 0 0 0 0 0 1 0 0 0 0 0 0 433 =
550 31.3000 -46.2290 71.9160 C 0 0 0 0 0 1 0 0 0 0 0 0 434 OpenBabel11082113133D
551 34.0930 -45.3600 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 435
552 33.3660 -45.9050 73.3020 C 0 0 0 0 0 3 0 0 0 0 0 0 436 16 16 0 0 0 0 0 0 0 0999 V2000
553 32.0260 -45.5970 73.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 437 28.8780 -46.4690 70.7040 C 0 0 0 0 0 1 0 0 0 0 0 0
554 31.4110 -44.6960 73.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 438 29.4400 -42.8470 74.1470 C 0 0 0 0 0 1 0 0 0 0 0 0
555 32.1140 -44.1190 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 439 29.7110 -45.8210 71.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
556 33.4520 -44.4680 75.1980 C 0 0 0 0 0 3 0 0 0 0 0 0 440 29.2560 -44.6960 72.4600 C 0 0 0 0 0 3 0 0 0 0 0 0
557 31.4790 -43.1430 75.9840 C 0 0 0 0 0 1 0 0 0 0 0 0 441 30.0000 -44.0690 73.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
558 29.5910 -43.3600 72.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 442 31.2540 -44.6150 73.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
559 30.0360 -44.3410 73.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 443 31.7500 -45.7480 73.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
560 30.2420 -42.8290 72.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 444 30.9580 -46.3250 72.1210 C 0 0 0 0 0 3 0 0 0 0 0 0
561 29.3620 -44.8570 74.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 445 33.0960 -46.3430 73.4230 C 0 0 0 0 0 1 0 0 0 0 0 0
562 28.1920 -42.8760 73.2290 C 0 0 0 0 0 2 0 0 0 0 0 0 446 31.9250 -44.1990 76.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
563 28.2990 -41.2320 74.9080 C 0 0 0 0 0 1 0 0 0 0 0 0 447 32.0600 -44.0030 74.7870 N 0 0 0 0 0 0 0 0 0 0 0 0
564 27.9580 -42.5780 74.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 448 31.3090 -45.1210 76.6290 O 0 0 0 0 0 0 0 0 0 0 0 0
449 32.7700 -43.3890 74.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
450 32.5600 -43.1640 76.9980 C 0 0 0 0 0 2 0 0 0 0 0 0
451 30.9420 -41.4790 77.2660 C 0 0 0 0 0 1 0 0 0 0 0 0
452 32.1830 -41.8500 76.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
453 1 3 1 0 0 0 0
454 3 8 2 0 0 0 0
455 3 4 1 0 0 0 0
456 4 5 2 0 0 0 0
457 5 6 1 0 0 0 0
458 5 2 1 0 0 0 0
459 6 11 1 0 0 0 0
460 7 9 1 0 0 0 0
461 7 6 2 0 0 0 0
462 8 7 1 0 0 0 0
463 10 12 2 0 0 0 0
464 10 14 1 0 0 0 0
465 11 10 1 0 0 0 0
466 13 11 1 0 0 0 0
467 16 14 1 0 0 0 0
468 16 15 1 0 0 0 0
469 M END
470 > <MODEL>
471 7
472
473 > <REMARK>
474 VINA RESULT: -4.174 3.951 5.866
475 INTER + INTRA: -5.213
476 INTER: -4.889
477 INTRA: -0.324
478 UNBOUND: -0.307
479 Name =
480 7 active torsions:
481 status: ('A' for Active; 'I' for Inactive)
482 1 A between atoms: C_1 and C_5
483 2 A between atoms: C_2 and C_12
484 3 A between atoms: C_2 and O_15
485 4 A between atoms: C_3 and O_15
486 5 A between atoms: C_4 and C_7
487 6 A between atoms: C_8 and N_13
488 7 A between atoms: C_9 and C_11
489 x y z vdW Elec q Type
490 _______ _______ _______ _____ _____ ______ ____
491
492 > <TORSDO>
493 F 3
494
495 > <SCORE>
496 -4.174
497
498 > <RMSD_LB>
499 3.951
500
501 > <RMSD_UB>
502 5.866
503
504 $$$$
505 =
506 OpenBabel11082113133D
507
508 16 16 0 0 0 0 0 0 0 0999 V2000
509 35.0370 -45.4910 74.3840 C 0 0 0 0 0 1 0 0 0 0 0 0
510 31.0070 -46.3070 71.4890 C 0 0 0 0 0 1 0 0 0 0 0 0
511 33.5730 -45.2500 74.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
512 32.9550 -45.8380 73.0000 C 0 0 0 0 0 3 0 0 0 0 0 0
513 31.6110 -45.6330 72.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
514 30.8750 -44.7940 73.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
515 31.4660 -44.1760 74.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
516 32.8150 -44.4210 74.9070 C 0 0 0 0 0 3 0 0 0 0 0 0
517 30.7000 -43.2640 75.5830 C 0 0 0 0 0 1 0 0 0 0 0 0
518 29.0120 -43.5220 72.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
519 29.4900 -44.5460 73.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
520 29.6720 -42.8320 71.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
521 28.8350 -45.1760 73.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
522 27.5550 -43.2010 72.7420 C 0 0 0 0 0 2 0 0 0 0 0 0
523 27.5770 -41.5680 74.4340 C 0 0 0 0 0 1 0 0 0 0 0 0
524 27.2280 -42.9030 74.0760 O 0 0 0 0 0 0 0 0 0 0 0 0
565 2 5 1 0 0 0 0 525 2 5 1 0 0 0 0
566 3 1 1 0 0 0 0 526 3 1 1 0 0 0 0
567 3 8 1 0 0 0 0 527 3 8 1 0 0 0 0
568 4 3 2 0 0 0 0 528 4 3 2 0 0 0 0
569 5 4 1 0 0 0 0 529 5 4 1 0 0 0 0
578 12 10 2 0 0 0 0 538 12 10 2 0 0 0 0
579 14 16 1 0 0 0 0 539 14 16 1 0 0 0 0
580 16 15 1 0 0 0 0 540 16 15 1 0 0 0 0
581 M END 541 M END
582 > <MODEL> 542 > <MODEL>
543 8
544
545 > <REMARK>
546 VINA RESULT: -4.038 4.572 7.435
547 INTER + INTRA: -5.052
548 INTER: -4.719
549 INTRA: -0.333
550 UNBOUND: -0.307
551 Name =
552 7 active torsions:
553 status: ('A' for Active; 'I' for Inactive)
554 1 A between atoms: C_1 and C_5
555 2 A between atoms: C_2 and C_12
556 3 A between atoms: C_2 and O_15
557 4 A between atoms: C_3 and O_15
558 5 A between atoms: C_4 and C_7
559 6 A between atoms: C_8 and N_13
560 7 A between atoms: C_9 and C_11
561 x y z vdW Elec q Type
562 _______ _______ _______ _____ _____ ______ ____
563
564 > <TORSDO>
565 F 3
566
567 > <SCORE>
568 -4.038
569
570 > <RMSD_LB>
571 4.572
572
573 > <RMSD_UB>
574 7.435
575
576 $$$$
577 =
578 OpenBabel11082113133D
579
580 16 16 0 0 0 0 0 0 0 0999 V2000
581 34.4950 -43.2680 77.7490 C 0 0 0 0 0 1 0 0 0 0 0 0
582 33.8350 -46.0820 73.6330 C 0 0 0 0 0 1 0 0 0 0 0 0
583 33.5820 -43.7940 76.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
584 34.0580 -44.6530 75.6840 C 0 0 0 0 0 3 0 0 0 0 0 0
585 33.2460 -45.1510 74.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
586 31.9000 -44.7540 74.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
587 31.3830 -43.8830 75.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
588 32.2480 -43.4180 76.6160 C 0 0 0 0 0 3 0 0 0 0 0 0
589 29.9470 -43.4340 75.6300 C 0 0 0 0 0 1 0 0 0 0 0 0
590 30.7110 -44.5670 72.5030 C 0 0 0 0 0 0 0 0 0 0 0 0
591 31.0260 -45.2340 73.6280 N 0 0 0 0 0 0 0 0 0 0 0 0
592 31.3260 -43.6090 72.0540 O 0 0 0 0 0 0 0 0 0 0 0 0
593 30.6230 -46.1240 73.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
594 29.4780 -45.0390 71.7820 C 0 0 0 0 0 2 0 0 0 0 0 0
595 27.4870 -44.0680 72.5720 C 0 0 0 0 0 1 0 0 0 0 0 0
596 28.3670 -45.1880 72.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
597 2 5 1 0 0 0 0
598 3 1 1 0 0 0 0
599 4 3 2 0 0 0 0
600 5 4 1 0 0 0 0
601 6 5 2 0 0 0 0
602 6 7 1 0 0 0 0
603 7 9 1 0 0 0 0
604 7 8 2 0 0 0 0
605 8 3 1 0 0 0 0
606 10 11 1 0 0 0 0
607 11 13 1 0 0 0 0
608 11 6 1 0 0 0 0
609 12 10 2 0 0 0 0
610 14 10 1 0 0 0 0
611 14 16 1 0 0 0 0
612 15 16 1 0 0 0 0
613 M END
614 > <MODEL>
583 9 615 9
584 616
585 > <REMARK> 617 > <REMARK>
586 VINA RESULT: -4.3 4.096 6.992 618 VINA RESULT: -3.825 3.905 6.318
587 Name = 619 INTER + INTRA: -4.803
588 7 active torsions: 620 INTER: -4.496
589 status: ('A' for Active; 'I' for Inactive) 621 INTRA: -0.307
590 1 A between atoms: C_1 and C_5 622 UNBOUND: -0.307
591 2 A between atoms: C_2 and C_12 623 Name =
592 3 A between atoms: C_2 and O_15 624 7 active torsions:
593 4 A between atoms: C_3 and O_15 625 status: ('A' for Active; 'I' for Inactive)
594 5 A between atoms: C_4 and C_7 626 1 A between atoms: C_1 and C_5
595 6 A between atoms: C_8 and N_13 627 2 A between atoms: C_2 and C_12
596 7 A between atoms: C_9 and C_11 628 3 A between atoms: C_2 and O_15
597 x y z vdW Elec q Type 629 4 A between atoms: C_3 and O_15
598 _______ _______ _______ _____ _____ ______ ____ 630 5 A between atoms: C_4 and C_7
599 631 6 A between atoms: C_8 and N_13
600 > <TORSDO> 632 7 A between atoms: C_9 and C_11
601 F 3 633 x y z vdW Elec q Type
602 634 _______ _______ _______ _____ _____ ______ ____
603 > <SCORE> 635
604 -4.3 636 > <TORSDO>
605 637 F 3
606 > <RMSD_LB> 638
607 4.096 639 > <SCORE>
608 640 -3.825
609 > <RMSD_UB> 641
610 6.992 642 > <RMSD_LB>
611 643 3.905
612 $$$$ 644
645 > <RMSD_UB>
646 6.318
647
648 $$$$