We are building a comprehensive polymer descriptor database at various length scales for property prediction and designing of novel polymers with desired properties.

Plastic raw material in granules against
Number
name
total atoms
total bonds
total angles
total dihedrals
total atom types
total bond types
total angle types
total dihedral types
C1
C2
C3
C4
O1
O2
O3
N1
H1
H2
H3
H4
H5
H6
H7
H8
F
Cl
S
Si
C3-N1
S-C2
C1-N1
C2-H4
Si-C1
S-C1
S-O1
O3-H5
C1-C1
O2-C1
C1-C3
C1-H8
C2-N1
N1-H6
C2-C2
C1-O3
Si-H1
C2-H3
C1-H2
C1-Cl
C1-H1
C2-O2
C1-C2
C2-O3
C1-F
Si-O3
C2-O1
Cl-C1-F
F-C1-F
C2-S-C2
C2-O2-C2
H3-C2-C2
C1-C1-C3
C1-C2-C1
H2-C1-H2
Si-C1-H1
O3-Si-H1
H6-N1-C1
H1-Si-C1
C1-N1-C2
O1-S-O1
N1-C2-O1
O3-Si-C1
C2-C1-H2
S-C2-C2
C1-C2-O1
H2-C1-Cl
C2-C1-H1
C1-C1-H8
O1-C2-O3
N1-C1-H2
Si-C1-C1
Cl-C1-H8
H1-C1-H1
C1-Si-C1
Si-O3-H5
O2-C1-H2
O3-C1-H2
H8-C1-F
H1-C1-C3
F-C1-C1
C1-C3-N1
H5-O3-C1
C1-C1-S
C2-C2-O1
C2-C2-C2
O1-C2-H4
H6-N1-H6
C2-C1-O3
C1-C2-N1
C2-C2-O3
H5-O3-C2
C1-S-C1
C1-C1-N1
O2-C2-C2
O1-S-C2
C1-C1-C1
C1-C1-H2
C1-C1-O2
H6-N1-C2
C1-C1-Cl
F-C1-H2
C2-C2-H4
C1-C2-O3
C2-O2-C1
O2-C2-C1
C1-C1-O3
S-C1-H2
C1-C2-H3
C1-C2-H4
N1-C1-C2
O1-C2-O2
C1-C2-C2
C1-C1-H1
C1-C1-C2
C2-C1-C2-H3
H3-C2-C2-O3
H6-N1-C2-O1
C2-H6-N1-H6
O3-C1-C1-H1
H2-C1-C1-O3
C2-C1-N1-H6
H4-C2-C1-H1
C1-O2-C2-C1
H6-N1-C1-H2
H1-C1-C1-Cl
H4-C2-C2-O1
H1-C1-C1-C3
C2-O2-C1-C1
C2-C2-O3-H5
H1-C1-C2-C1
Si-C1-C1-H1
H2-C1-C1-F
C2-O2-C2-C2
F-C1-C1-F
H2-C1-C1-H8
H5-O3-C1-C1
H2-C1-C1-C1
C1-C1-C1-C1
H3-C2-C2-C1
H2-C1-C1-H2
H2-C1-C2-O3
C1-C2-C2-C1
H1-C1-C2-O1
H2-C1-C2-O1
O1-S-C2-C2
O1-C2-O2-C1
C1-C1-N1-C2
H1-C1-C1-F
H1-C1-C1-C1
C1-N1-C2-O1
H1-C1-C1-C2
H2-C1-C1-H1
H1-Si-C1-H1
H4-C2-C1-N1
H1-C1-C3-N1
O1-C2-H4-C2
C2-O1-C2-O2
H3-C2-C2-C2
H2-C1-C2-H4
H1-C1-C2-O3
O1-C2-O3-H5
H1-C1-C2-N1
H1-C1-C2-O2
C1-O1-C2-O2
F-C1-C1-H8
H3-C2-C2-H3
H2-C1-S-C1
H1-C1-C1-O2
H2-C1-O3-H5
O2-C1-C1-O3
H3-C2-C1-H1
N1-C2-C1-C1
H2-C1-O2-C2
C1-H4-C2-O1
C1-O1-C2-O3
H1-C1-C2-C2
H1-C1-C1-H1
H1-C1-C1-N1
Mol Wt
1
Poly(iso-butyl acrylate)
23
22
40
54
6
7
13
10
6
1
0
0
1
1
0
0
12
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
1
0
0
0
0
0
0
0
0
2
0
12
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
0
0
0
10
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1
0
0
0
0
0
1
1
0
0
0
0
0
1
0
14
1
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
11
0
0
0
0
0
4
0
0
3
0
0
12
0
0
0
0
0
0
0
0
0
0
0
0
0
5
1
0
0
0
2
0
0
0
0
2
0
0
0
12
0
128.17
2
Poly(n-butyl acrylate)
23
22
40
56
6
7
13
11
6
1
0
0
1
1
0
0
12
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
1
0
0
0
0
0
0
0
0
2
0
12
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
0
0
0
9
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
2
1
0
0
0
0
0
1
1
0
0
0
0
0
1
0
16
1
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
3
0
0
0
0
4
0
0
3
0
0
7
0
10
0
0
0
0
0
0
0
0
0
0
0
4
1
0
0
0
4
0
0
0
0
2
0
0
0
16
0
128.17
3
Poly(ethyl acrylate)
17
16
28
37
6
7
12
9
4
1
0
0
1
1
0
0
8
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
1
0
0
0
0
0
0
0
0
2
0
8
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
0
0
0
7
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
1
0
0
0
0
0
1
1
0
0
0
0
0
1
0
8
1
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
3
0
0
0
0
9
0
0
0
0
0
0
0
0
0
0
0
4
1
0
0
0
6
0
0
0
0
2
0
0
0
6
0
100.12
4
Poly(methyl acrylate)
14
13
22
29
6
7
11
9
3
1
0
0
1
1
0
0
6
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
2
0
6
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
3
0
0
0
0
0
6
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
1
0
0
0
0
0
1
1
0
0
0
0
0
1
0
3
0
0
0
0
0
0
0
0
0
2
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
1
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
3
1
0
0
0
6
0
0
0
0
2
0
0
0
0
0
86.09
5
1,4-Poly(butadiene)
12
11
18
25
4
4
5
5
2
2
0
0
0
0
0
0
6
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
2
0
0
6
0
2
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
2
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
6
0
0
0
0
12
0
0
54.09
6
Poly(1-butene)
14
13
24
29
2
2
3
3
4
0
0
0
0
0
0
0
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
16
0
56.11
7
Poly(ethylene)
8
7
12
9
2
2
2
1
2
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9
0
14.03
8
Poly(isobutene)
14
13
24
27
2
2
3
2
4
0
0
0
0
0
0
0
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9
0
56.11
9
Poly(2-methylbutadiene)
15
14
24
35
4
4
6
5
3
2
0
0
0
0
0
0
9
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
9
0
3
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
9
0
0
0
0
0
9
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
3
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9
0
0
0
0
0
0
0
0
4
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18
0
0
68.12
10
Poly(4-methyl-1-pentene)
20
19
36
51
2
2
3
3
6
0
0
0
0
0
0
0
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
11
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
20
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9
0
0
0
0
0
0
0
0
0
0
24
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18
0
84.16
11
Poly(1-pentene)
17
16
30
40
2
2
3
3
5
0
0
0
0
0
0
0
12
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
12
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
20
0
70.14
12
Polypropylene
11
10
18
18
2
2
3
2
3
0
0
0
0
0
0
0
8
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
8
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12
0
42.08
13
Poly(n-butyl methacrylate)
26
25
46
64
6
7
13
11
7
1
0
0
1
1
0
0
14
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
1
0
0
0
0
0
0
0
0
2
0
14
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
11
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
2
1
0
0
0
0
0
1
1
0
0
0
0
0
1
0
19
2
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
3
0
0
0
0
2
0
0
3
0
0
13
0
0
13
0
0
0
0
0
0
0
0
0
0
5
1
0
0
0
4
0
0
0
0
2
0
0
0
16
0
142.2
14
Poly(i-butyl methacrylate)
26
25
46
71
5
6
10
9
7
1
0
0
1
1
0
0
16
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
1
0
0
0
0
0
0
0
0
0
0
16
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
15
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
3
0
0
0
0
0
1
1
0
0
0
0
0
1
0
17
2
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
3
0
0
24
0
6
0
0
0
0
0
0
0
0
0
0
0
5
1
0
0
0
18
0
0
0
0
0
0
0
0
6
0
142.2
15
Poly(ethyl methacrylate)
20
19
34
45
6
7
13
10
5
1
0
0
1
1
0
0
10
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
1
0
0
0
0
0
0
0
0
2
0
10
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
9
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
2
1
0
0
0
0
0
1
1
0
0
0
0
0
1
0
11
2
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
3
0
0
6
0
0
12
0
0
0
0
0
0
0
0
0
0
5
1
0
0
0
6
0
0
0
0
2
0
0
0
6
0
114.15
16
Poly(hexyl methacrylate)
32
31
58
86
6
7
13
11
9
1
0
0
1
1
0
0
18
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7
1
0
0
0
0
0
0
0
0
2
0
18
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
13
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
2
1
0
0
0
0
0
1
1
0
0
0
0
0
1
0
27
2
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
9
0
0
0
0
2
0
0
3
0
0
21
0
0
13
0
0
0
0
0
0
0
0
0
0
5
1
0
0
0
4
0
0
0
0
2
0
0
0
24
0
170.25
17
Poly(methacrylic acid)
14
13
22
29
6
6
9
7
3
1
0
0
1
0
1
0
7
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
7
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
1
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
8
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
6
0
6
0
0
0
0
0
0
0
0
5
3
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
6
0
86.09
18
Poly(methacrylamide)
15
14
24
35
6
6
10
9
3
1
0
0
1
0
0
1
7
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
1
2
0
0
0
0
0
0
7
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1
0
1
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
1
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
8
2
0
0
6
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
6
1
6
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
4
0
0
0
0
6
0
85.11
19
Poly(methyl methacrylate)
17
16
28
32
6
7
11
8
4
1
0
0
1
1
0
0
7
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
1
0
0
0
0
0
0
0
0
3
0
7
1
1
0
0
0
1
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
6
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
1
0
0
0
0
0
1
0
8
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
3
0
0
6
0
6
0
0
0
0
0
0
0
0
0
0
0
5
1
0
0
0
0
0
0
0
0
3
0
0
0
6
0
100.12
20
Poly(styrene)
18
18
30
45
4
5
7
5
2
6
0
0
0
0
0
0
5
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
6
0
0
5
0
0
5
0
1
0
0
0
0
0
0
0
0
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
5
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
0
0
6
0
0
0
0
0
0
0
24
0
0
0
0
0
0
0
0
0
6
6
0
104.15
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