-
Notifications
You must be signed in to change notification settings - Fork 5
/
Copy path1iep_ligandH.sdf
146 lines (145 loc) · 6.3 KB
/
1iep_ligandH.sdf
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
1iep
PyMOL2.5 3D 0
68 72 0 0 0 0 0 0 0 0999 V2000
11.8790 62.2720 12.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8580 61.7340 11.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9610 60.4250 11.2160 N 0 0 0 0 0 0 0 0 0 0 0 0
12.0310 59.5910 11.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0970 60.0700 12.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0020 61.4290 12.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2380 59.1550 12.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1010 57.8400 12.3270 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0670 56.9270 12.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2320 57.3030 13.2020 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4280 58.6030 13.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4330 59.5790 13.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8520 55.6270 12.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8220 54.6410 12.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6980 53.7720 13.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6780 52.7270 13.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7740 52.5970 12.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9150 53.4710 11.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9500 54.5020 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1480 55.4060 10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6000 51.8100 14.7980 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6290 51.7470 15.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5950 50.5580 16.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4230 50.2680 17.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4230 49.1240 18.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6000 48.2600 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7470 48.5680 17.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7510 49.6890 16.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7890 52.6120 15.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6960 47.0300 19.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9170 46.9070 20.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8770 45.6580 21.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1720 45.5330 21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3370 46.7940 22.8210 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3750 48.0410 21.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0970 48.1400 21.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5220 46.6550 23.6800 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8069 63.2892 12.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9986 62.3480 11.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0707 58.5805 11.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7869 61.8136 13.5612 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3527 58.8790 14.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5680 60.6128 13.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9842 55.3903 11.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8536 53.8892 14.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5201 51.8217 12.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7631 53.3474 10.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1923 55.3722 9.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5158 55.0513 9.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8772 56.4316 10.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3443 51.1306 14.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5495 50.9184 17.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5533 48.9057 19.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6229 47.9202 17.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
17.6237 49.8992 16.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7386 46.1760 18.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8328 47.0502 20.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
16.8100 44.7821 20.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0116 45.7175 21.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
19.0375 45.4178 21.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0922 44.6624 22.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2447 47.9826 21.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4396 48.9222 22.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2337 48.2304 21.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1793 49.0113 20.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
20.3079 47.3214 23.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2608 46.9166 24.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8771 45.6250 23.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 4 0 0 0 0
1 6 4 0 0 0 0
1 38 1 0 0 0 0
2 39 1 0 0 0 0
2 3 4 0 0 0 0
3 4 4 0 0 0 0
4 40 1 0 0 0 0
4 5 4 0 0 0 0
5 7 1 0 0 0 0
5 6 4 0 0 0 0
6 41 1 0 0 0 0
7 8 4 0 0 0 0
7 12 4 0 0 0 0
8 9 4 0 0 0 0
9 13 1 0 0 0 0
9 10 4 0 0 0 0
10 11 4 0 0 0 0
11 42 1 0 0 0 0
11 12 4 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
14 15 4 0 0 0 0
14 19 4 0 0 0 0
15 45 1 0 0 0 0
15 16 4 0 0 0 0
16 21 1 0 0 0 0
16 17 4 0 0 0 0
17 46 1 0 0 0 0
17 18 4 0 0 0 0
18 47 1 0 0 0 0
18 19 4 0 0 0 0
19 20 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 29 2 0 0 0 0
23 24 4 0 0 0 0
23 28 4 0 0 0 0
24 25 4 0 0 0 0
24 52 1 0 0 0 0
25 26 4 0 0 0 0
25 53 1 0 0 0 0
26 27 4 0 0 0 0
26 30 1 0 0 0 0
27 28 4 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 33 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 34 1 0 0 0 0
34 37 1 0 0 0 0
34 35 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 36 1 0 0 0 0
36 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
M END
$$$$