forked from PaddlePaddle/PaddleHelix
-
Notifications
You must be signed in to change notification settings - Fork 0
Expand file tree
/
Copy path7s69_glycan.sdf
More file actions
155 lines (153 loc) · 6.65 KB
/
Copy path7s69_glycan.sdf
File metadata and controls
155 lines (153 loc) · 6.65 KB
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
OpenBabel03042416223D
72 77 0 0 1 0 0 0 0 0999 V2000
29.7340 3.2540 76.7430 C 0 0 0 0 0 2 0 0 0 0 0 0
29.8160 4.4760 77.6460 C 0 0 1 0 0 3 0 0 0 0 0 0
28.5260 5.2840 77.5530 C 0 0 2 0 0 3 0 0 0 0 0 0
28.1780 5.5830 76.1020 C 0 0 1 0 0 3 0 0 0 0 0 0
28.2350 4.3240 75.2420 C 0 0 1 0 0 3 0 0 0 0 0 0
28.1040 4.6170 73.7650 C 0 0 0 0 0 2 0 0 0 0 0 0
31.3020 3.8250 79.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3910 3.4410 80.9280 C 0 0 0 0 0 1 0 0 0 0 0 0
30.0760 4.0880 79.0210 N 0 0 0 0 0 2 0 0 0 0 0 0
28.6870 6.5050 78.2670 O 0 0 0 0 0 1 0 0 0 0 0 0
26.8490 6.0910 76.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
29.4950 3.6650 75.4130 O 0 0 0 0 0 0 0 0 0 0 0 0
29.3670 4.5550 73.1150 O 0 0 0 0 0 1 0 0 0 0 0 0
32.2950 3.8940 78.7640 O 0 0 0 0 0 0 0 0 0 0 0 0
26.7420 7.4140 75.6950 C 0 0 1 0 0 3 0 0 0 0 0 0
25.2700 7.7830 75.6110 C 0 0 1 0 0 3 0 0 0 0 0 0
25.1290 9.2300 75.1610 C 0 0 2 0 0 3 0 0 0 0 0 0
25.9180 10.1440 76.0880 C 0 0 1 0 0 3 0 0 0 0 0 0
27.3630 9.6720 76.2210 C 0 0 1 0 0 3 0 0 0 0 0 0
28.1310 10.4360 77.2730 C 0 0 0 0 0 2 0 0 0 0 0 0
23.8820 5.8170 75.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1980 5.0100 74.0810 C 0 0 0 0 0 1 0 0 0 0 0 0
24.5530 6.8930 74.7160 N 0 0 0 0 0 2 0 0 0 0 0 0
23.7530 9.5950 75.1670 O 0 0 0 0 0 1 0 0 0 0 0 0
25.9170 11.4700 75.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
27.4050 8.2900 76.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
29.5300 10.4030 77.0280 O 0 0 0 0 0 1 0 0 0 0 0 0
23.8300 5.5110 76.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
25.3940 12.4250 76.4090 C 0 0 1 0 0 3 0 0 0 0 0 0
25.9490 13.7680 75.9090 C 0 0 2 0 0 3 0 0 0 0 0 0
25.1320 14.9560 76.4900 C 0 0 2 0 0 3 0 0 0 0 0 0
23.6130 14.6900 76.6390 C 0 0 1 0 0 3 0 0 0 0 0 0
23.3700 13.3000 77.2280 C 0 0 1 0 0 3 0 0 0 0 0 0
21.9020 12.9360 77.3500 C 0 0 0 0 0 2 0 0 0 0 0 0
25.9010 13.8490 74.4810 O 0 0 0 0 0 1 0 0 0 0 0 0
25.3420 16.1410 75.7110 O 0 0 0 0 0 0 0 0 0 0 0 0
23.0420 15.6520 77.5170 O 0 0 0 0 0 1 0 0 0 0 0 0
23.9910 12.3690 76.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3660 12.8480 76.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8090 11.6500 75.6780 C 0 0 2 0 0 3 0 0 0 0 0 0
20.6800 11.6410 74.1740 C 0 0 2 0 0 3 0 0 0 0 0 0
19.5510 12.5850 73.8180 C 0 0 2 0 0 3 0 0 0 0 0 0
18.2370 12.0940 74.4540 C 0 0 1 0 0 3 0 0 0 0 0 0
18.4030 11.9240 75.9810 C 0 0 1 0 0 3 0 0 0 0 0 0
17.2710 11.1260 76.6120 C 0 0 0 0 0 2 0 0 0 0 0 0
20.2900 10.3510 73.7080 O 0 0 0 0 0 1 0 0 0 0 0 0
19.4280 12.7380 72.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2120 13.0460 74.2030 O 0 0 0 0 0 1 0 0 0 0 0 0
19.6260 11.2000 76.3010 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0670 11.4490 75.9360 O 0 0 0 0 0 1 0 0 0 0 0 0
20.2190 13.6280 71.7260 C 0 0 2 0 0 3 0 0 0 0 0 0
19.6090 14.0000 70.3810 C 0 0 2 0 0 3 0 0 0 0 0 0
19.6360 12.7820 69.4880 C 0 0 2 0 0 3 0 0 0 0 0 0
21.0860 12.3100 69.3240 C 0 0 1 0 0 3 0 0 0 0 0 0
21.7030 12.0240 70.7120 C 0 0 1 0 0 3 0 0 0 0 0 0
23.1940 11.7460 70.6620 C 0 0 0 0 0 2 0 0 0 0 0 0
20.4080 14.9810 69.7000 O 0 0 0 0 0 1 0 0 0 0 0 0
19.0310 13.0500 68.2340 O 0 0 0 0 0 1 0 0 0 0 0 0
21.1060 11.1280 68.5380 O 0 0 0 0 0 1 0 0 0 0 0 0
21.5380 13.1700 71.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8240 12.5210 71.6820 O 0 0 0 0 0 1 0 0 0 0 0 0
26.0070 17.3020 76.0200 C 0 0 2 0 0 3 0 0 0 0 0 0
27.0750 17.5250 74.9350 C 0 0 2 0 0 3 0 0 0 0 0 0
28.3660 16.8320 75.3290 C 0 0 2 0 0 3 0 0 0 0 0 0
28.7820 17.2470 76.7510 C 0 0 1 0 0 3 0 0 0 0 0 0
27.6930 16.8120 77.7320 C 0 0 1 0 0 3 0 0 0 0 0 0
27.9770 17.2020 79.1710 C 0 0 0 0 0 2 0 0 0 0 0 0
27.3990 18.9140 74.8010 O 0 0 0 0 0 1 0 0 0 0 0 0
29.4060 17.0990 74.3950 O 0 0 0 0 0 1 0 0 0 0 0 0
30.0160 16.6410 77.0930 O 0 0 0 0 0 1 0 0 0 0 0 0
26.4610 17.4820 77.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3660 18.4620 79.4040 O 0 0 0 0 0 1 0 0 0 0 0 0
1 2 1 0 0 0 0
1 12 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 1 0 0 0
3 10 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 1 0 0 0
5 6 1 6 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
15 16 1 0 0 0 0
15 11 1 1 0 0 0
15 26 1 0 0 0 0
16 23 1 6 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 1 0 0 0
18 25 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 28 2 0 0 0 0
29 38 1 0 0 0 0
29 25 1 6 0 0 0
29 30 1 0 0 0 0
30 35 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 6 0 0 0
32 33 1 0 0 0 0
32 37 1 1 0 0 0
33 38 1 0 0 0 0
33 34 1 6 0 0 0
34 39 1 0 0 0 0
40 49 1 0 0 0 0
40 41 1 0 0 0 0
40 39 1 1 0 0 0
41 46 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 47 1 6 0 0 0
43 48 1 1 0 0 0
43 44 1 0 0 0 0
44 49 1 0 0 0 0
44 45 1 6 0 0 0
45 50 1 0 0 0 0
51 47 1 6 0 0 0
51 60 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 57 1 6 0 0 0
53 54 1 0 0 0 0
53 58 1 6 0 0 0
54 59 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 6 0 0 0
55 60 1 0 0 0 0
56 61 1 0 0 0 0
62 71 1 0 0 0 0
62 36 1 1 0 0 0
62 63 1 0 0 0 0
63 68 1 1 0 0 0
63 64 1 0 0 0 0
64 69 1 6 0 0 0
64 65 1 0 0 0 0
65 70 1 1 0 0 0
65 66 1 0 0 0 0
66 67 1 1 0 0 0
66 71 1 0 0 0 0
67 72 1 0 0 0 0
M END
$$$$