|
|
|
|
|
|
|
|
|
|
|
|
|
|
@<TRIPOS>MOLECULE |
|
|
6d40_ligand |
|
|
216 223 1 0 0 |
|
|
SMALL |
|
|
GAST_HUCK |
|
|
|
|
|
|
|
|
@<TRIPOS>ATOM |
|
|
1 N 58.6280 15.7660 115.7360 N.am 1 GLY -0.0891 |
|
|
2 CA 59.5800 16.1220 114.7020 C.3 1 GLY 0.2896 |
|
|
3 C 59.0120 16.0100 113.3000 C.2 1 GLY 0.2370 |
|
|
4 O 59.5540 16.5880 112.3590 O.2 1 GLY -0.3915 |
|
|
5 N 57.9200 15.2610 113.1620 N.am 1 GLY -0.2615 |
|
|
6 CA 57.2880 15.0950 111.8570 C.3 1 GLY 0.1312 |
|
|
7 C 56.6960 16.4110 111.3800 C.2 1 GLY 0.2039 |
|
|
8 O 56.0280 17.1250 112.1310 O.2 1 GLY -0.3944 |
|
|
9 CB 56.1520 14.0730 111.9350 C.3 1 GLY -0.0092 |
|
|
10 CG 56.5680 12.6500 112.2550 C.3 1 GLY -0.0156 |
|
|
11 CD 55.4920 11.6710 111.7950 C.3 1 GLY 0.0627 |
|
|
12 NE 54.1920 11.9740 112.3890 N.pl3 1 GLY -0.2723 |
|
|
13 CZ 53.0610 12.0880 111.7010 C.cat 1 GLY 0.2882 |
|
|
14 NH1 53.0630 11.9140 110.3830 N.pl3 1 GLY -0.2849 |
|
|
15 NH2 51.9250 12.3670 112.3340 N.pl3 1 GLY -0.2849 |
|
|
16 N 56.9190 16.7260 110.1110 N.am 1 GLY -0.2629 |
|
|
17 CA 56.2410 17.8550 109.4930 C.3 1 GLY 0.1406 |
|
|
18 C 55.6530 17.3960 108.1720 C.2 1 GLY 0.2048 |
|
|
19 O 56.3590 16.8110 107.3430 O.2 1 GLY -0.3943 |
|
|
20 CB 57.1850 19.0380 109.2600 C.3 1 GLY 0.0443 |
|
|
21 SG 57.6910 19.9000 110.7540 S.3 1 GLY -0.0882 |
|
|
22 N 54.3590 17.6350 107.9990 N.am 1 GLY -0.2621 |
|
|
23 CA 53.7260 17.4150 106.7070 C.3 1 GLY 0.1390 |
|
|
24 C 54.1240 18.5520 105.7790 C.2 1 GLY 0.2057 |
|
|
25 O 54.2350 19.7040 106.2010 O.2 1 GLY -0.3942 |
|
|
26 CB 52.2070 17.3340 106.8840 C.3 1 GLY 0.0163 |
|
|
27 CG 51.7740 16.0440 107.5620 C.ar 1 GLY -0.0493 |
|
|
28 CD1 51.7350 15.9440 108.9450 C.ar 1 GLY -0.0685 |
|
|
29 CD2 51.4320 14.9190 106.8210 C.ar 1 GLY -0.0685 |
|
|
30 CE1 51.3640 14.7660 109.5700 C.ar 1 GLY -0.0398 |
|
|
31 CE2 51.0570 13.7310 107.4420 C.ar 1 GLY -0.0398 |
|
|
32 CZ 51.0210 13.6670 108.8250 C.ar 1 GLY 0.0805 |
|
|
33 OH 50.6580 12.5120 109.4890 O.3 1 GLY -0.3376 |
|
|
34 N 54.3530 18.2180 104.5050 N.am 1 GLY -0.2636 |
|
|
35 CA 55.0260 19.1120 103.5520 C.3 1 GLY 0.1310 |
|
|
36 C 54.0880 20.0480 102.7870 C.2 1 GLY 0.2040 |
|
|
37 O 54.2940 20.3060 101.5970 O.2 1 GLY -0.3944 |
|
|
38 CB 55.9040 18.2870 102.6110 C.3 1 GLY -0.0122 |
|
|
39 CG 57.0720 17.6430 103.3670 C.3 1 GLY -0.0440 |
|
|
40 CD 57.8420 16.6300 102.5350 C.3 1 GLY -0.0124 |
|
|
41 CE 59.0700 16.1250 103.3110 C.3 1 GLY -0.0354 |
|
|
42 NZ 59.7560 15.0450 102.5460 N.4 1 GLY 0.2185 |
|
|
43 N 53.0470 20.5620 103.4370 N.am 1 GLY -0.2616 |
|
|
44 CA 52.2070 21.6160 102.8920 C.3 1 GLY 0.1539 |
|
|
45 C 52.8290 22.9900 103.1540 C.2 1 GLY 0.2062 |
|
|
46 O 53.8400 23.1240 103.8550 O.2 1 GLY -0.3943 |
|
|
47 CB 50.8210 21.5530 103.5350 C.3 1 GLY 0.0843 |
|
|
48 OG 50.9390 21.4710 104.9580 O.3 1 GLY -0.3903 |
|
|
49 N 52.2110 24.0260 102.5860 N.am 1 GLY -0.2634 |
|
|
50 CA 52.5070 25.4160 102.9100 C.3 1 GLY 0.1337 |
|
|
51 C 51.2640 26.0150 103.5700 C.2 1 GLY 0.2067 |
|
|
52 O 50.2300 26.1650 102.9060 O.2 1 GLY -0.3942 |
|
|
53 CB 52.9090 26.2400 101.6780 C.3 1 GLY -0.0037 |
|
|
54 CG1 54.2190 25.7250 101.0730 C.3 1 GLY -0.0491 |
|
|
55 CG2 53.0630 27.7140 102.0540 C.3 1 GLY -0.0582 |
|
|
56 CD1 54.5610 26.3850 99.7520 C.3 1 GLY -0.0648 |
|
|
57 N 51.3110 26.3760 104.8630 N.am 1 GLY -0.2498 |
|
|
58 CA 52.4300 26.1710 105.7870 C.3 1 GLY 0.1340 |
|
|
59 C 52.5120 24.7090 106.2180 C.2 1 GLY 0.2066 |
|
|
60 O 51.5180 23.9850 106.0890 O.2 1 GLY -0.3942 |
|
|
61 CB 52.0630 27.0670 106.9780 C.3 1 GLY -0.0104 |
|
|
62 CG 50.5780 27.1150 106.9610 C.3 1 GLY -0.0281 |
|
|
63 CD 50.1880 27.0840 105.5020 C.3 1 GLY 0.0369 |
|
|
64 N 53.6790 24.2700 106.6820 N.am 1 GLY -0.2498 |
|
|
65 CA 53.7920 22.8950 107.1720 C.3 1 GLY 0.1338 |
|
|
66 C 52.9430 22.7020 108.4160 C.2 1 GLY 0.2041 |
|
|
67 O 52.6830 23.6380 109.1750 O.2 1 GLY -0.3944 |
|
|
68 CB 55.2830 22.7580 107.5010 C.3 1 GLY -0.0104 |
|
|
69 CG 55.7310 24.1690 107.7760 C.3 1 GLY -0.0281 |
|
|
70 CD 54.9550 25.0000 106.7860 C.3 1 GLY 0.0369 |
|
|
71 N 52.4880 21.4680 108.6030 N.am 1 GLY -0.2635 |
|
|
72 CA 51.8250 21.0410 109.8300 C.3 1 GLY 0.1335 |
|
|
73 C 52.8240 20.1660 110.5720 C.2 1 GLY 0.2042 |
|
|
74 O 53.2320 19.1150 110.0650 O.2 1 GLY -0.3944 |
|
|
75 CB 50.5230 20.2810 109.5250 C.3 1 GLY -0.0037 |
|
|
76 CG1 49.5820 21.1650 108.6920 C.3 1 GLY -0.0491 |
|
|
77 CG2 49.8640 19.7900 110.8090 C.3 1 GLY -0.0582 |
|
|
78 CD1 48.5350 20.4060 107.8950 C.3 1 GLY -0.0648 |
|
|
79 N 53.2360 20.6030 111.7620 N.am 1 GLY -0.2629 |
|
|
80 CA 54.3440 19.9740 112.4660 C.3 1 GLY 0.1406 |
|
|
81 C 53.9040 19.4210 113.8130 C.2 1 GLY 0.2049 |
|
|
82 O 52.9370 19.8900 114.4210 O.2 1 GLY -0.3943 |
|
|
83 CB 55.5210 20.9420 112.6410 C.3 1 GLY 0.0443 |
|
|
84 SG 56.3100 21.3790 111.0710 S.3 1 GLY -0.0882 |
|
|
85 N 54.6470 18.4290 114.2800 N.am 1 GLY -0.2619 |
|
|
86 CA 54.3300 17.6980 115.4960 C.3 1 GLY 0.1406 |
|
|
87 C 55.5270 17.6690 116.4300 C.2 1 GLY 0.2085 |
|
|
88 O 56.6720 17.8350 115.9980 O.2 1 GLY -0.3940 |
|
|
89 CB 53.8980 16.2680 115.1350 C.3 1 GLY 0.0214 |
|
|
90 CG 52.6180 16.2170 114.3600 C.ar 1 GLY -0.0386 |
|
|
91 CD1 52.6100 16.4460 112.9930 C.ar 1 GLY -0.0601 |
|
|
92 CD2 51.4160 15.9720 114.9970 C.ar 1 GLY -0.0601 |
|
|
93 CE1 51.4290 16.4210 112.2810 C.ar 1 GLY -0.0686 |
|
|
94 CE2 50.2310 15.9390 114.2800 C.ar 1 GLY -0.0686 |
|
|
95 CZ 50.2370 16.1630 112.9300 C.ar 1 GLY -0.0687 |
|
|
96 N 55.2900 17.4750 117.7300 N.am 1 GLY -0.2497 |
|
|
97 CA 56.4000 17.5290 118.6960 C.3 1 GLY 0.1338 |
|
|
98 C 57.4900 16.5010 118.4470 C.2 1 GLY 0.2042 |
|
|
99 O 58.6220 16.7050 118.9040 O.2 1 GLY -0.3944 |
|
|
100 CB 55.7070 17.3020 120.0490 C.3 1 GLY -0.0104 |
|
|
101 CG 54.2710 17.6540 119.8080 C.3 1 GLY -0.0281 |
|
|
102 CD 53.9900 17.2730 118.3860 C.3 1 GLY 0.0369 |
|
|
103 N 57.1940 15.4110 117.7410 N.am 1 GLY -0.2622 |
|
|
104 CA 58.1780 14.3550 117.5110 C.3 1 GLY 0.1443 |
|
|
105 C 58.9870 14.5890 116.2320 C.2 1 GLY 0.2343 |
|
|
106 O 59.9020 13.8230 115.9200 O.2 1 GLY -0.3938 |
|
|
107 CB 57.4990 12.9810 117.4650 C.3 1 GLY 0.0406 |
|
|
108 CG 56.9520 12.6370 116.0860 C.2 1 GLY 0.0393 |
|
|
109 OD1 56.3790 13.5250 115.4130 O.co2 1 GLY -0.5688 |
|
|
110 OD2 57.1000 11.4680 115.6720 O.co2 1 GLY -0.5688 |
|
|
111 OXT 58.7340 15.5470 115.4970 O.3 1 GLY -0.1970 |
|
|
112 H1 60.6294 16.4378 114.7972 H 1 GLY 0.1177 |
|
|
113 H2 57.5281 14.8067 113.9621 H 1 GLY 0.1884 |
|
|
114 H3 58.0434 14.7495 111.1359 H 1 GLY 0.0800 |
|
|
115 H4 55.6380 14.0642 110.9625 H 1 GLY 0.0313 |
|
|
116 H5 55.4524 14.4043 112.7165 H 1 GLY 0.0313 |
|
|
117 H6 56.7112 12.5487 113.3409 H 1 GLY 0.0301 |
|
|
118 H7 57.5117 12.4222 111.7378 H 1 GLY 0.0301 |
|
|
119 H8 55.7884 10.6530 112.0877 H 1 GLY 0.0689 |
|
|
120 H9 55.4046 11.7269 110.6999 H 1 GLY 0.0689 |
|
|
121 H10 54.1494 12.1082 113.4093 H 1 GLY 0.2642 |
|
|
122 H11 52.1858 12.0026 109.8505 H 1 GLY 0.2615 |
|
|
123 H12 53.9418 11.6906 109.8944 H 1 GLY 0.2615 |
|
|
124 H13 51.9241 12.5017 113.3552 H 1 GLY 0.2615 |
|
|
125 H14 51.0462 12.4484 111.8030 H 1 GLY 0.2615 |
|
|
126 H15 57.5612 16.1806 109.5724 H 1 GLY 0.1884 |
|
|
127 H16 55.4274 18.1845 110.1559 H 1 GLY 0.0808 |
|
|
128 H17 56.6753 19.7592 108.6042 H 1 GLY 0.0432 |
|
|
129 H18 58.0889 18.6616 108.7587 H 1 GLY 0.0432 |
|
|
130 H19 53.8120 17.9705 108.7660 H 1 GLY 0.1885 |
|
|
131 H20 54.0830 16.4651 106.2825 H 1 GLY 0.0821 |
|
|
132 H21 51.7318 17.3900 105.8935 H 1 GLY 0.0453 |
|
|
133 H22 51.8764 18.1847 107.4980 H 1 GLY 0.0453 |
|
|
134 H23 52.0002 16.8050 109.5479 H 1 GLY 0.0530 |
|
|
135 H24 51.4578 14.9677 105.7384 H 1 GLY 0.0530 |
|
|
136 H25 51.3445 14.7120 110.6525 H 1 GLY 0.0525 |
|
|
137 H26 50.7952 12.8629 106.8479 H 1 GLY 0.0525 |
|
|
138 H27 49.7743 12.2689 109.2392 H 1 GLY 0.2458 |
|
|
139 H28 54.0528 17.3191 104.1859 H 1 GLY 0.1883 |
|
|
140 H29 55.6943 19.7580 104.1402 H 1 GLY 0.0800 |
|
|
141 H30 56.3040 18.9441 101.8247 H 1 GLY 0.0312 |
|
|
142 H31 55.2935 17.4955 102.1519 H 1 GLY 0.0312 |
|
|
143 H32 56.6734 17.1332 104.2565 H 1 GLY 0.0269 |
|
|
144 H33 57.7658 18.4373 103.6797 H 1 GLY 0.0269 |
|
|
145 H34 58.1738 17.1054 101.6002 H 1 GLY 0.0317 |
|
|
146 H35 57.1857 15.7789 102.3007 H 1 GLY 0.0317 |
|
|
147 H36 58.7466 15.7304 104.2855 H 1 GLY 0.0813 |
|
|
148 H37 59.7693 16.9596 103.4671 H 1 GLY 0.0813 |
|
|
149 H38 60.5580 14.7232 103.0649 H 1 GLY 0.1994 |
|
|
150 H39 60.0555 15.4040 101.6530 H 1 GLY 0.1994 |
|
|
151 H40 59.1184 14.2775 102.4029 H 1 GLY 0.1994 |
|
|
152 H41 52.8316 20.2054 104.3461 H 1 GLY 0.1884 |
|
|
153 H42 52.1086 21.4689 101.8063 H 1 GLY 0.0823 |
|
|
154 H43 50.2881 20.6655 103.1631 H 1 GLY 0.0606 |
|
|
155 H44 50.2557 22.4584 103.2691 H 1 GLY 0.0606 |
|
|
156 H45 51.3975 22.2377 105.2813 H 1 GLY 0.2097 |
|
|
157 H46 51.5067 23.8394 101.9010 H 1 GLY 0.1883 |
|
|
158 H47 53.3422 25.4404 103.6254 H 1 GLY 0.0803 |
|
|
159 H48 52.1141 26.1485 100.9232 H 1 GLY 0.0345 |
|
|
160 H49 54.1275 24.6410 100.9099 H 1 GLY 0.0267 |
|
|
161 H50 55.0347 25.9213 101.7844 H 1 GLY 0.0267 |
|
|
162 H51 52.1216 28.0819 102.4881 H 1 GLY 0.0235 |
|
|
163 H52 53.3049 28.2986 101.1542 H 1 GLY 0.0235 |
|
|
164 H53 53.8731 27.8219 102.7902 H 1 GLY 0.0235 |
|
|
165 H54 55.5077 25.9743 99.3712 H 1 GLY 0.0230 |
|
|
166 H55 54.6654 27.4699 99.9003 H 1 GLY 0.0230 |
|
|
167 H56 53.7582 26.1897 99.0258 H 1 GLY 0.0230 |
|
|
168 H57 53.3837 26.4795 105.3340 H 1 GLY 0.0802 |
|
|
169 H58 52.4864 28.0744 106.8522 H 1 GLY 0.0313 |
|
|
170 H59 52.4275 26.6311 107.9199 H 1 GLY 0.0313 |
|
|
171 H60 50.2181 28.0400 107.4352 H 1 GLY 0.0287 |
|
|
172 H61 50.1595 26.2455 107.4890 H 1 GLY 0.0287 |
|
|
173 H62 49.2448 26.5366 105.3584 H 1 GLY 0.0524 |
|
|
174 H63 50.0855 28.1029 105.1004 H 1 GLY 0.0524 |
|
|
175 H64 53.4887 22.1719 106.4005 H 1 GLY 0.0802 |
|
|
176 H65 55.8333 22.3330 106.6486 H 1 GLY 0.0313 |
|
|
177 H66 55.4305 22.1222 108.3864 H 1 GLY 0.0313 |
|
|
178 H67 56.8134 24.2744 107.6108 H 1 GLY 0.0287 |
|
|
179 H68 55.4873 24.4621 108.8078 H 1 GLY 0.0287 |
|
|
180 H69 54.7982 26.0217 107.1622 H 1 GLY 0.0524 |
|
|
181 H70 55.4687 25.0418 105.8142 H 1 GLY 0.0524 |
|
|
182 H71 52.6056 20.8004 107.8679 H 1 GLY 0.1883 |
|
|
183 H72 51.5808 21.9211 110.4429 H 1 GLY 0.0803 |
|
|
184 H73 50.7771 19.3971 108.9216 H 1 GLY 0.0345 |
|
|
185 H74 50.1938 21.7466 107.9867 H 1 GLY 0.0267 |
|
|
186 H75 49.0607 21.8501 109.3767 H 1 GLY 0.0267 |
|
|
187 H76 50.5739 19.1637 111.3691 H 1 GLY 0.0235 |
|
|
188 H77 48.9707 19.1985 110.5597 H 1 GLY 0.0235 |
|
|
189 H78 49.5719 20.6535 111.4247 H 1 GLY 0.0235 |
|
|
190 H79 47.9127 21.1192 107.3345 H 1 GLY 0.0230 |
|
|
191 H80 47.9005 19.8264 108.5816 H 1 GLY 0.0230 |
|
|
192 H81 49.0336 19.7229 107.1917 H 1 GLY 0.0230 |
|
|
193 H82 52.7720 21.3830 112.1819 H 1 GLY 0.1884 |
|
|
194 H83 54.6916 19.1295 111.8528 H 1 GLY 0.0808 |
|
|
195 H84 56.2713 20.4689 113.2916 H 1 GLY 0.0432 |
|
|
196 H85 55.1513 21.8624 113.1166 H 1 GLY 0.0432 |
|
|
197 H86 55.4675 18.1698 113.7704 H 1 GLY 0.1885 |
|
|
198 H87 53.4972 18.2031 116.0072 H 1 GLY 0.0823 |
|
|
199 H88 53.7661 15.6970 116.0659 H 1 GLY 0.0474 |
|
|
200 H89 54.6916 15.8051 114.5302 H 1 GLY 0.0474 |
|
|
201 H90 53.5423 16.6470 112.4778 H 1 GLY 0.0557 |
|
|
202 H91 51.4004 15.8041 116.0678 H 1 GLY 0.0557 |
|
|
203 H92 51.4361 16.6037 111.2125 H 1 GLY 0.0599 |
|
|
204 H93 49.2964 15.7352 114.7898 H 1 GLY 0.0599 |
|
|
205 H94 49.3085 16.1381 112.3711 H 1 GLY 0.0559 |
|
|
206 H95 56.8620 18.5269 118.6708 H 1 GLY 0.0802 |
|
|
207 H96 56.1414 17.9542 120.8210 H 1 GLY 0.0313 |
|
|
208 H97 55.8012 16.2514 120.3611 H 1 GLY 0.0313 |
|
|
209 H98 54.1113 18.7325 119.9542 H 1 GLY 0.0287 |
|
|
210 H99 53.6187 17.0907 120.4914 H 1 GLY 0.0287 |
|
|
211 H100 53.6687 16.2235 118.3134 H 1 GLY 0.0524 |
|
|
212 H101 53.2195 17.9236 117.9467 H 1 GLY 0.0524 |
|
|
213 H102 56.2752 15.3127 117.3586 H 1 GLY 0.1884 |
|
|
214 H103 58.8793 14.3609 118.3584 H 1 GLY 0.0818 |
|
|
215 H104 56.6666 12.9764 118.1840 H 1 GLY 0.0478 |
|
|
216 H105 58.2353 12.2157 117.7516 H 1 GLY 0.0478 |
|
|
@<TRIPOS>BOND |
|
|
1 1 2 1 |
|
|
2 1 105 am |
|
|
3 1 111 1 |
|
|
4 2 3 1 |
|
|
5 2 111 1 |
|
|
6 3 4 2 |
|
|
7 3 5 am |
|
|
8 5 6 1 |
|
|
9 6 7 1 |
|
|
10 6 9 1 |
|
|
11 7 8 2 |
|
|
12 7 16 am |
|
|
13 9 10 1 |
|
|
14 10 11 1 |
|
|
15 11 12 1 |
|
|
16 12 13 ar |
|
|
17 13 14 ar |
|
|
18 13 15 ar |
|
|
19 16 17 1 |
|
|
20 17 18 1 |
|
|
21 17 20 1 |
|
|
22 18 19 2 |
|
|
23 18 22 am |
|
|
24 20 21 1 |
|
|
25 21 84 1 |
|
|
26 22 23 1 |
|
|
27 23 24 1 |
|
|
28 23 26 1 |
|
|
29 24 25 2 |
|
|
30 24 34 am |
|
|
31 26 27 1 |
|
|
32 27 28 ar |
|
|
33 27 29 ar |
|
|
34 28 30 ar |
|
|
35 29 31 ar |
|
|
36 30 32 ar |
|
|
37 31 32 ar |
|
|
38 32 33 1 |
|
|
39 34 35 1 |
|
|
40 35 36 1 |
|
|
41 35 38 1 |
|
|
42 36 37 2 |
|
|
43 36 43 am |
|
|
44 38 39 1 |
|
|
45 39 40 1 |
|
|
46 40 41 1 |
|
|
47 41 42 1 |
|
|
48 43 44 1 |
|
|
49 44 45 1 |
|
|
50 44 47 1 |
|
|
51 45 46 2 |
|
|
52 45 49 am |
|
|
53 47 48 1 |
|
|
54 49 50 1 |
|
|
55 50 51 1 |
|
|
56 50 53 1 |
|
|
57 51 52 2 |
|
|
58 51 57 am |
|
|
59 53 54 1 |
|
|
60 53 55 1 |
|
|
61 54 56 1 |
|
|
62 57 58 1 |
|
|
63 57 63 1 |
|
|
64 58 59 1 |
|
|
65 58 61 1 |
|
|
66 59 60 2 |
|
|
67 59 64 am |
|
|
68 61 62 1 |
|
|
69 62 63 1 |
|
|
70 64 65 1 |
|
|
71 64 70 1 |
|
|
72 65 66 1 |
|
|
73 65 68 1 |
|
|
74 66 67 2 |
|
|
75 66 71 am |
|
|
76 68 69 1 |
|
|
77 69 70 1 |
|
|
78 71 72 1 |
|
|
79 72 73 1 |
|
|
80 72 75 1 |
|
|
81 73 74 2 |
|
|
82 73 79 am |
|
|
83 75 76 1 |
|
|
84 75 77 1 |
|
|
85 76 78 1 |
|
|
86 79 80 1 |
|
|
87 80 81 1 |
|
|
88 80 83 1 |
|
|
89 81 82 2 |
|
|
90 81 85 am |
|
|
91 83 84 1 |
|
|
92 85 86 1 |
|
|
93 86 87 1 |
|
|
94 86 89 1 |
|
|
95 87 88 2 |
|
|
96 87 96 am |
|
|
97 89 90 1 |
|
|
98 90 91 ar |
|
|
99 90 92 ar |
|
|
100 91 93 ar |
|
|
101 92 94 ar |
|
|
102 93 95 ar |
|
|
103 94 95 ar |
|
|
104 96 97 1 |
|
|
105 96 102 1 |
|
|
106 97 98 1 |
|
|
107 97 100 1 |
|
|
108 98 99 2 |
|
|
109 98 103 am |
|
|
110 100 101 1 |
|
|
111 101 102 1 |
|
|
112 103 104 1 |
|
|
113 104 105 1 |
|
|
114 104 107 1 |
|
|
115 105 106 2 |
|
|
116 107 108 1 |
|
|
117 108 109 ar |
|
|
118 108 110 ar |
|
|
119 2 112 1 |
|
|
120 5 113 1 |
|
|
121 6 114 1 |
|
|
122 9 115 1 |
|
|
123 9 116 1 |
|
|
124 10 117 1 |
|
|
125 10 118 1 |
|
|
126 11 119 1 |
|
|
127 11 120 1 |
|
|
128 12 121 1 |
|
|
129 14 122 1 |
|
|
130 14 123 1 |
|
|
131 15 124 1 |
|
|
132 15 125 1 |
|
|
133 16 126 1 |
|
|
134 17 127 1 |
|
|
135 20 128 1 |
|
|
136 20 129 1 |
|
|
137 22 130 1 |
|
|
138 23 131 1 |
|
|
139 26 132 1 |
|
|
140 26 133 1 |
|
|
141 28 134 1 |
|
|
142 29 135 1 |
|
|
143 30 136 1 |
|
|
144 31 137 1 |
|
|
145 33 138 1 |
|
|
146 34 139 1 |
|
|
147 35 140 1 |
|
|
148 38 141 1 |
|
|
149 38 142 1 |
|
|
150 39 143 1 |
|
|
151 39 144 1 |
|
|
152 40 145 1 |
|
|
153 40 146 1 |
|
|
154 41 147 1 |
|
|
155 41 148 1 |
|
|
156 42 149 1 |
|
|
157 42 150 1 |
|
|
158 42 151 1 |
|
|
159 43 152 1 |
|
|
160 44 153 1 |
|
|
161 47 154 1 |
|
|
162 47 155 1 |
|
|
163 48 156 1 |
|
|
164 49 157 1 |
|
|
165 50 158 1 |
|
|
166 53 159 1 |
|
|
167 54 160 1 |
|
|
168 54 161 1 |
|
|
169 55 162 1 |
|
|
170 55 163 1 |
|
|
171 55 164 1 |
|
|
172 56 165 1 |
|
|
173 56 166 1 |
|
|
174 56 167 1 |
|
|
175 58 168 1 |
|
|
176 61 169 1 |
|
|
177 61 170 1 |
|
|
178 62 171 1 |
|
|
179 62 172 1 |
|
|
180 63 173 1 |
|
|
181 63 174 1 |
|
|
182 65 175 1 |
|
|
183 68 176 1 |
|
|
184 68 177 1 |
|
|
185 69 178 1 |
|
|
186 69 179 1 |
|
|
187 70 180 1 |
|
|
188 70 181 1 |
|
|
189 71 182 1 |
|
|
190 72 183 1 |
|
|
191 75 184 1 |
|
|
192 76 185 1 |
|
|
193 76 186 1 |
|
|
194 77 187 1 |
|
|
195 77 188 1 |
|
|
196 77 189 1 |
|
|
197 78 190 1 |
|
|
198 78 191 1 |
|
|
199 78 192 1 |
|
|
200 79 193 1 |
|
|
201 80 194 1 |
|
|
202 83 195 1 |
|
|
203 83 196 1 |
|
|
204 85 197 1 |
|
|
205 86 198 1 |
|
|
206 89 199 1 |
|
|
207 89 200 1 |
|
|
208 91 201 1 |
|
|
209 92 202 1 |
|
|
210 93 203 1 |
|
|
211 94 204 1 |
|
|
212 95 205 1 |
|
|
213 97 206 1 |
|
|
214 100 207 1 |
|
|
215 100 208 1 |
|
|
216 101 209 1 |
|
|
217 101 210 1 |
|
|
218 102 211 1 |
|
|
219 102 212 1 |
|
|
220 103 213 1 |
|
|
221 104 214 1 |
|
|
222 107 215 1 |
|
|
223 107 216 1 |
|
|
@<TRIPOS>SUBSTRUCTURE |
|
|
1 GLY 1 |
|
|
|
|
|
|
