edge_index listlengths 2 2 | edge_attr listlengths 4 176 | x listlengths 3 88 | ba_edge_index listlengths 2 2 | ba_edge_attr listlengths 2 244 | fra_edge_index listlengths 2 2 | fra_edge_attr listlengths 4 152 | cluster_idx listlengths 3 88 | bafra_edge_index listlengths 2 2 | bafra_edge_attr listlengths 0 232 | smiles stringlengths 3 101 |
|---|---|---|---|---|---|---|---|---|---|---|
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
1,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
17,
19,
19,
20,
8,
3,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
16,
3,
3,
4,
4,
5,
6,
41,
7,
7,
8,
9,
10,
11,
12,
13,
14,
40,
40,
15,
17,
17,
18,
19,
20,
21,
22,
22,
23,
24,
43,
43,
25,
25,
26,
26,
27,
30,... | [
[
2.114163398742676
],
[
2.1884353160858154
],
[
1.9914202690124512
],
[
2.187497615814209
],
[
2.114163398742676
],
[
1.979350209236145
],
[
2.1070828437805176
],
[
2.0987372398376465
],
[
1.9914202690124512
],
[
2.1021995544433594
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
1,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
17,
19,
19,
20,
8,
3,
19,
1... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
14,
3,
3,
4,
39,
5,
6,
7,
8,
9,
10,
11,
12,
38,
13,
15,
15,
16,
17,
18,
19,
20,
20,
21,
22,
41,
41,
23,
23,
24,
24,
25,
28,
27,
27,
29,
29,
30,
... | [
[
2.114163398742676
],
[
2.1884353160858154
],
[
2.187497615814209
],
[
2.114163398742676
],
[
1.979350209236145
],
[
2.1021995544433594
],
[
2.100851058959961
],
[
2.0773353576660156
],
[
2.0958008766174316
],
[
2.1021995544433594
],
[... | O=C(Cc1ccccc1)NN=Cc1cc(Br)cc(Br)c1O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
11,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
63,
3,
3,
4,
5,
6,
6,
7,
8,
8,
58,
9,
9,
10,
65,
11,
11,
12,
12,
13,
14,
44,
15,
15,
16,
17,
18,
19,
20,
20,
20,
21,
22,
22,
34,
67,
23,
23,
... | [
[
2.119974136352539
],
[
2.05643892288208
],
[
2.084564685821533
],
[
2.0891103744506836
],
[
2.119974136352539
],
[
2.1067471504211426
],
[
2.1148388385772705
],
[
2.084564685821533
],
[
2.1133151054382324
],
[
2.0587315559387207
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
11,
18,
18,
19,
19,
20,
20,
21,
21,
22,
7,
23,
23,
24,
25,
26,
25,
27,
25,... | [
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
2,
3,
4,
5,
6,
6,
6,
6,
6,
6,
5,
5,
5,
5,
5,
1,
1,
7,
7,
7,
7,
1,
0,
0
] | [
[
0,
0,
2,
49,
3,
3,
4,
5,
6,
7,
44,
8,
51,
9,
10,
11,
32,
22,
53,
12,
55,
13,
14,
15,
16,
17,
18,
19,
20,
54,
21,
23,
24,
25,
26,
27,
28,
29,
30,
52,
3... | [
[
2.119974136352539
],
[
2.05643892288208
],
[
2.084564685821533
],
[
2.0891103744506836
],
[
2.119974136352539
],
[
2.1067471504211426
],
[
2.1148388385772705
],
[
2.084564685821533
],
[
2.0587315559387207
],
[
2.1148388385772705
],
[
... | Oc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
6,
0,
3,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
8,
7,
7,
9,
9,
10,
10,
11,
12,
65,
13,
13,
14,
15,
16,
17,
18,
18,
19,
20,
62,
21,
21,
22,
22,
23,
24,
67,
25,
25,
26,
27,
28,... | [
[
1.9315887689590454
],
[
1.9488506317138672
],
[
2.132347583770752
],
[
1.937911033630371
],
[
1.9315887689590454
],
[
1.9220612049102783
],
[
1.9488506317138672
],
[
1.9220612049102783
],
[
2.24729585647583
],
[
2.132347583770752
],
[... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
6,
7,
7,
8,
8,
9,
9,
10,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
25,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
4,
2
] | [
[
0,
0,
4,
3,
3,
5,
5,
7,
8,
53,
9,
10,
11,
12,
13,
14,
15,
50,
16,
55,
17,
18,
19,
20,
20,
21,
24,
23,
23,
25,
25,
48,
26,
57,
57,
27,
28,
29,
30,
31,
... | [
[
1.9315887689590454
],
[
1.9488506317138672
],
[
2.132347583770752
],
[
1.9315887689590454
],
[
1.9220612049102783
],
[
1.9488506317138672
],
[
1.9220612049102783
],
[
2.132347583770752
],
[
2.094499111175537
],
[
2.1263880729675293
],
... | CC(N)C(=O)Nc1cccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
11,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
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
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
7,
8,
8,
9,
12,
12,
11,
11,
13,
13,
14,
73,
73,
15,
15,
16,
16,
17,
18,
18,
54,
19,
19,
20,
20,
77,
77,
21,
21,
22,
22,
34,
34... | [
[
2.1045541763305664
],
[
2.2250561714172363
],
[
1.9416162967681885
],
[
2.1045541763305664
],
[
1.9534907341003418
],
[
2.2250561714172363
],
[
1.9534907341003418
],
[
1.9571449756622314
],
[
1.9416162967681885
],
[
2.1330454349517822
]... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
11,
18,
18,
19,
19,
20,
20,
21,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
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,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
2,
2,
2,
2,
2,
2
] | [
[
0,
0,
4,
3,
3,
5,
5,
6,
7,
8,
8,
9,
12,
12,
11,
11,
13,
13,
14,
69,
15,
15,
16,
16,
17,
18,
18,
52,
19,
19,
20,
73,
73,
21,
21,
32,
32,
22,
75,
23,
24... | [
[
2.1045541763305664
],
[
2.2250561714172363
],
[
1.9416162967681885
],
[
2.1045541763305664
],
[
1.9534907341003418
],
[
2.2250561714172363
],
[
1.9534907341003418
],
[
1.9571449756622314
],
[
1.9416162967681885
],
[
2.1330454349517822
]... | O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
5,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21... | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
43,
43,
7,
7,
8,
8,
9,
10,
20,
11,
11,
12,
12,
13,
16,
15,
15,
17,
17,
19,
21,
21,
22,
23,
24,
24,
42,
42,
25,
26,
27,
27,
28,
29... | [
[
2.1749155521392822
],
[
1.9592487812042236
],
[
2.1749155521392822
],
[
2.073232650756836
],
[
2.1247804164886475
],
[
1.9592487812042236
],
[
2.0955214500427246
],
[
2.0851099491119385
],
[
2.0171871185302734
],
[
2.073232650756836
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
7,
8,
7,
9,
9,
10,
5,
11,
11,
12,
12,
13,
15,
16,
16,
17,
19,
20,
19,
21,
13,
3
],
[
1,
0,
2,
1,
4,
3,
5,
4,
8,
7,
9,
... | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
1,
1,
2,
3,
3,
3,
3,
1,
1,
1,
4,
5,
5,
5,
6,
7,
7,
7
] | [
[
0,
3,
4,
29,
5,
6,
7,
14,
10,
9,
11,
13,
15,
16,
17,
18,
28,
19,
20,
23,
25,
27
],
[
2,
1,
6,
19,
29,
14,
5,
16,
12,
10,
8,
11,
7,
18,
15,
28,
4,
17,
... | [
[
2.1749155521392822
],
[
2.1749155521392822
],
[
2.0955214500427246
],
[
2.0851099491119385
],
[
2.0848052501678467
],
[
2.1083335876464844
],
[
2.0955214500427246
],
[
2.0855066776275635
],
[
1.9555492401123047
],
[
2.1882383823394775
]... | C=CCc1cc(OC(=O)CC)ccc1OCCCNC(C)C |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
10,
10,
9,
9,
11,
11,
12,
53,
13,
13,
14,
15,
16,
16,
17,
18,
48,
19,
19,
20,
20,
21,
22,
55,
23,
23,
24,
25,
26,
26,
27... | [
[
2.1372361183166504
],
[
1.9799952507019043
],
[
2.134244441986084
],
[
2.1372361183166504
],
[
2.1658198833465576
],
[
1.9799952507019043
],
[
2.1658198833465576
],
[
1.9469070434570312
],
[
1.9069337844848633
],
[
2.134244441986084
],
... | [
[
0,
1,
1,
2,
4,
5,
6,
7,
7,
8,
8,
9,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
18,
22,
22,
23,
14,
24,
9,
25,
25,
26,
26,
6,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
2,
2,
3,
3,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
6,
6,
5,
3,
3
] | [
[
0,
3,
6,
39,
7,
8,
9,
10,
11,
34,
12,
41,
13,
14,
15,
16,
17,
32,
18,
43,
19,
20,
21,
22,
23,
28,
24,
45,
25,
26,
44,
27,
29,
30,
42,
31,
40,
33,
35,
36,
... | [
[
2.1372361183166504
],
[
2.1372361183166504
],
[
2.10441517829895
],
[
2.112487316131592
],
[
2.063870906829834
],
[
2.1080727577209473
],
[
2.10441517829895
],
[
2.078617811203003
],
[
2.1080727577209473
],
[
2.0987212657928467
],
[
... | CC(=O)NC(C)c1ccc(OC2CCN(c3ccc(C4CC4)cn3)C2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
13,
15,
6,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
47,
5,
5,
6,
7,
8,
8,
9,
10,
10,
42,
11,
11,
12,
12,
30,
30,
13,
13,
16,
15,
15,
17,
17,
18,
18,
19,
22,
21,
21,
23,
23,
24,
24,
25,
27... | [
[
2.0394270420074463
],
[
2.2015950679779053
],
[
2.0028412342071533
],
[
2.0394270420074463
],
[
2.097846031188965
],
[
2.1096749305725098
],
[
2.2015950679779053
],
[
2.078718423843384
],
[
2.1134839057922363
],
[
2.097846031188965
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
10,
11,
10,
12,
13,
14,
13,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
5,
22,
22,
23,
23,
2,
21,
16
],
[
1,
0,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
6,
6,
1,
1
] | [
[
2,
35,
3,
4,
5,
6,
7,
30,
8,
11,
13,
15,
17,
19,
20,
37,
21,
22,
23,
24,
25,
26,
27,
28,
36,
29,
31,
32,
34,
33
],
[
4,
33,
35,
6,
3,
30,
5,
32,
10,
9... | [
[
2.097846031188965
],
[
2.1096749305725098
],
[
2.078718423843384
],
[
2.1134839057922363
],
[
2.097846031188965
],
[
2.0627167224884033
],
[
2.1134839057922363
],
[
2.1037347316741943
],
[
2.2008395195007324
],
[
2.2008395195007324
],
... | COc1ccc(C(C(=O)OC(C)CN(C)C)c2ccccc2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
9,
11,
1,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
22,
3,
3,
4,
5,
6,
6,
7,
8,
89,
9,
9,
10,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
20,
19,
19,
88,
88,
21,
21,
23,
23,
24,
25,
26,
26,
27,
28,... | [
[
2.1234140396118164
],
[
2.2036375999450684
],
[
2.1726808547973633
],
[
2.017106056213379
],
[
2.1234140396118164
],
[
1.9559282064437866
],
[
2.167163133621216
],
[
2.1726808547973633
],
[
2.139955997467041
],
[
2.0680904388427734
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
9,
11,
14,
15,
15,
16,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
23,
25,
25,
26,
25,
27,
16,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
4,
4,
4,
8,
9,
9,
9,
10,
10,
9,
9,
9,
9,
9,
9,
4,
4
] | [
[
0,
3,
4,
4,
6,
69,
7,
7,
8,
9,
10,
10,
11,
14,
14,
13,
13,
15,
15,
18,
17,
17,
68,
68,
19,
19,
20,
71,
71,
21,
22,
23,
40,
40,
26,
73,
27,
28,
29,
30,
... | [
[
2.1234140396118164
],
[
2.1234140396118164
],
[
2.139955997467041
],
[
2.0680904388427734
],
[
2.1100473403930664
],
[
2.0925090312957764
],
[
2.139955997467041
],
[
2.074615478515625
],
[
2.081960678100586
],
[
2.1100473403930664
],
... | O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
2,
8,
3,
16,
11
],
[
1,
0,
2,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
6,
0,
3,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
4,
33,
33,
5,
5,
6,
35,
35,
7,
7,
8,
9,
10,
11,
12,
13,
14,
14,
34,
34,
15,
16,
17,
17,
18,
19,
20,
20,
21,
22,
37,
37,
23,
23,
24,
25,... | [
[
2.0066349506378174
],
[
1.9766947031021118
],
[
1.9548077583312988
],
[
2.0066349506378174
],
[
2.0218706130981445
],
[
2.2018446922302246
],
[
2.1439335346221924
],
[
2.0706937313079834
],
[
1.9766947031021118
],
[
2.0278213024139404
]... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
2,
8,
3,
16,
11
],
[
1,
0,
2,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
2,
2,
3,
4,
4,
33,
33,
5,
5,
6,
35,
35,
7,
7,
8,
9,
10,
11,
12,
13,
14,
14,
34,
34,
15,
16,
17,
17,
18,
19,
20,
20,
21,
22,
37,
37,
23,
23,
24,
25,... | [
[
2.0066349506378174
],
[
1.9766947031021118
],
[
1.9548077583312988
],
[
2.0066349506378174
],
[
2.0218706130981445
],
[
2.2018446922302246
],
[
2.1439335346221924
],
[
2.0706937313079834
],
[
1.9766947031021118
],
[
2.0278213024139404
]... | NCC1c2ccccc2CCc2ccccc21 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
6,
9,
5,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
11,
2,
18,
14
],
[
1,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
37,
37,
5,
5,
6,
7,
8,
8,
9,
10,
10,
10,
18,
11,
11,
13,
13,
13,
15,
15,
15,
17,
17,
17,
19,
19,
20,
20,
36,
36,
21,
22,
22,
23,
23,
26... | [
[
2.0503740310668945
],
[
2.173691511154175
],
[
2.0404717922210693
],
[
2.0503740310668945
],
[
2.103694438934326
],
[
2.1190245151519775
],
[
2.1207504272460938
],
[
2.173691511154175
],
[
2.068875789642334
],
[
2.092672348022461
],
[... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
6,
9,
5,
10,
10,
11,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
11,
2,
18,
14
],
[
1,
0,
3,
2,
4,
3,
5,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
3
] | [
[
2,
31,
3,
4,
5,
6,
6,
7,
8,
8,
8,
16,
9,
9,
11,
11,
11,
13,
13,
13,
15,
15,
15,
17,
17,
18,
30,
19,
22,
33,
23,
24,
25,
26,
27,
28,
32,
29
],
[
4,
19,... | [
[
2.103694438934326
],
[
2.1190245151519775
],
[
2.068875789642334
],
[
2.092672348022461
],
[
2.103694438934326
],
[
2.0978801250457764
],
[
2.1041431427001953
],
[
2.092672348022461
],
[
1.779903769493103
],
[
1.904911994934082
],
[
... | COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCCC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
5,
8,
4,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
65,
65,
3,
3,
4,
5,
6,
6,
7,
8,
8,
8,
16,
9,
9,
11,
11,
11,
13,
13,
13,
15,
15,
15,
17,
17,
18,
18,
64,
64,
19,
20,
21,
21,
22,
22,
23,
24,
... | [
[
2.087068557739258
],
[
2.115480422973633
],
[
2.107163906097412
],
[
2.079773426055908
],
[
2.077425003051758
],
[
2.087068557739258
],
[
2.08056902885437
],
[
2.120316505432129
],
[
2.107163906097412
],
[
2.0979676246643066
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
5,
7,
5,
8,
4,
9,
9,
10,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
18,
25,
14,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
1,
0,
0,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
4,
3,
3,
3,
3,
3,
3,
3
] | [
[
0,
0,
2,
55,
3,
3,
4,
5,
6,
7,
14,
9,
9,
11,
11,
13,
13,
15,
16,
54,
54,
17,
18,
57,
57,
19,
20,
21,
40,
22,
59,
23,
24,
25,
26,
27,
38,
28,
63,
29,
3... | [
[
2.087068557739258
],
[
2.115480422973633
],
[
2.107163906097412
],
[
2.079773426055908
],
[
2.087068557739258
],
[
2.08056902885437
],
[
2.120316505432129
],
[
2.107163906097412
],
[
2.0439212322235107
],
[
2.120316505432129
],
[
... | Cc1ccc(C(C)(C)C)cc1Nc1nc(N2CCC(c3ccccc3)C2)nc2ncn(C)c12 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
9,
12,
12,
13,
13,
14,
14,
15,
15,
16,
1,
17,
17,
18,
18,
19,
19,
20,
20,
21,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
32,
32,
3,
3,
4,
5,
6,
6,
7,
8,
45,
45,
9,
9,
10,
11,
12,
13,
14,
14,
44,
44,
15,
16,
16,
16,
17,
17,
22,
22,
19,
19,
19,
21,
21,
21,
23,
23,... | [
[
2.1383161544799805
],
[
2.103426933288574
],
[
2.09989595413208
],
[
2.063234806060791
],
[
2.1372876167297363
],
[
2.1383161544799805
],
[
2.040825366973877
],
[
1.9589463472366333
],
[
2.09989595413208
],
[
1.9467724561691284
],
[
... | [
[
0,
1,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
9,
11,
9,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
8,
4,
16,
12,
22,
17
],
[
... | [
[
1,
0,
1
],
[
1,
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,
0
],
[
1,
0,
0
],... | [
0,
0,
1,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5
] | [
[
2,
35,
3,
4,
5,
6,
7,
8,
34,
9,
14,
14,
11,
11,
13,
13,
15,
15,
16,
37,
17,
17,
18,
19,
20,
21,
22,
36,
36,
23,
24,
39,
25,
26,
27,
28,
29,
30,
31,
32,
... | [
[
1.7809110879898071
],
[
1.8791015148162842
],
[
1.798993706703186
],
[
1.7997782230377197
],
[
1.7809110879898071
],
[
1.846887469291687
],
[
1.7997782230377197
],
[
1.8791015148162842
],
[
1.798993706703186
],
[
1.846887469291687
],
... | O=C(NCC1CCCN1S(=O)(=O)c1cccs1)c1ccccc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
7,
16,
16,
17,
17,
18,
18,
19,
19,
3,
18,
5,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
39,
7,
7,
8,
8,
9,
10,
41,
41,
11,
11,
12,
12,
13,
14,
30,
15,
15,
16,
17,
18,
18,
19,
20,
43,
21,
21,
22,
23,
24,
24,
25,
28,
27... | [
[
1.9664117097854614
],
[
1.9184480905532837
],
[
1.9664117097854614
],
[
2.243757486343384
],
[
2.0360257625579834
],
[
1.9184480905532837
],
[
1.8069932460784912
],
[
1.8122057914733887
],
[
2.243757486343384
],
[
2.0033645629882812
],
... | [
[
0,
1,
3,
4,
4,
5,
5,
6,
6,
7,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
7,
16,
16,
17,
17,
18,
18,
19,
19,
3,
18,
5,
15,
10
],
[
1,
0,
4,
3,
5,
4,
6... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
2,
2,
2,
3,
4,
5,
5,
5,
5,
5,
5,
2,
2,
2,
2
] | [
[
2,
29,
3,
4,
4,
5,
6,
31,
31,
7,
7,
8,
9,
20,
10,
33,
11,
12,
13,
14,
14,
15,
18,
17,
17,
32,
19,
19,
21,
22,
23,
24,
24,
30,
30,
25,
26,
28,
27,
27
],
... | [
[
1.8069932460784912
],
[
1.8122057914733887
],
[
2.0033645629882812
],
[
2.287930488586426
],
[
1.917668342590332
],
[
1.8069932460784912
],
[
2.082521915435791
],
[
2.1737797260284424
],
[
1.8844677209854126
],
[
2.287930488586426
],
... | COCc1nc2cc(NCc3ccc(C)o3)ccc2o1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
3,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
18,
20,
17,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
4,
53,
53,
5,
5,
6,
6,
18,
18,
7,
7,
8,
55,
9,
9,
10,
11,
12,
12,
13,
16,
15,
15,
54,
54,
17,
17,
19,
19,
22,
22,
21,
21,
23,
23,
26,
... | [
[
1.9063382148742676
],
[
2.0645737648010254
],
[
2.0628042221069336
],
[
1.9063382148742676
],
[
2.1286215782165527
],
[
2.0087175369262695
],
[
2.0538768768310547
],
[
2.157282829284668
],
[
2.0645737648010254
],
[
2.154597043991089
],
... | [
[
0,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
3,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
15,
15,
16,
15,
17,
18,
19,
18,
20,
17,
21,
21,
22,
23,
24,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
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,
1,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1,
1,
1,
1,
1,
3,
3,
3,
1,
1,
4,
4,
4,
1
] | [
[
2,
45,
45,
3,
14,
14,
4,
47,
5,
6,
7,
8,
8,
9,
12,
11,
11,
46,
13,
13,
15,
18,
18,
17,
17,
19,
19,
22,
22,
21,
21,
23,
23,
24,
24,
49,
49,
25,
25,
28,
... | [
[
2.0087175369262695
],
[
2.0538768768310547
],
[
2.157282829284668
],
[
2.154597043991089
],
[
2.0940043926239014
],
[
2.1601316928863525
],
[
1.8050624132156372
],
[
1.828100562095642
],
[
1.9076385498046875
],
[
1.7699267864227295
],
... | COc1c(N2CCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
11,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
81,
3,
3,
4,
5,
6,
6,
7,
8,
8,
76,
9,
9,
10,
83,
11,
11,
12,
12,
13,
14,
14,
85,
85,
15,
15,
16,
16,
54,
17,
17,
18,
87,
87,
19,
19,
20,
20,
... | [
[
2.103538990020752
],
[
2.1010918617248535
],
[
2.1075425148010254
],
[
2.1032090187072754
],
[
2.103538990020752
],
[
2.077486515045166
],
[
2.0961804389953613
],
[
2.1075425148010254
],
[
2.1183881759643555
],
[
2.08017635345459
],
[... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
11,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
18,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
3,
3,
2,
4,
4,
4,
4,
4,
4,
2,
2,
2,
1,
1,
1,
5,
5,
5,
5,
5,
5,
1,
1,
0,
0
] | [
[
0,
0,
2,
71,
3,
3,
4,
5,
6,
7,
66,
8,
73,
9,
10,
10,
11,
12,
75,
75,
13,
13,
46,
14,
77,
77,
15,
16,
17,
28,
18,
81,
19,
20,
21,
22,
23,
24,
25,
26,
8... | [
[
2.103538990020752
],
[
2.1010918617248535
],
[
2.1075425148010254
],
[
2.1032090187072754
],
[
2.103538990020752
],
[
2.077486515045166
],
[
2.0961804389953613
],
[
2.1075425148010254
],
[
2.08017635345459
],
[
2.0961804389953613
],
[... | Cc1ccc(-n2cc3c(-c4nn(-c5ccccc5)c(-c5ccccc5)c4C#N)nnc(-c4ccccc4)c3n2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
9,
12,
12,
13,
13,
14,
12,
15,
15,
16,
16,
17,
15,
18,
5,
19,
19,
20,
20,
21,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
... | [
[
0,
2,
3,
4,
4,
5,
8,
8,
7,
7,
9,
9,
10,
36,
36,
11,
11,
12,
12,
13,
14,
75,
15,
15,
16,
16,
17,
18,
22,
22,
19,
19,
21,
23,
23,
24,
28,
28,
25,
25,
27... | [
[
1.9204111099243164
],
[
2.014338970184326
],
[
1.9204111099243164
],
[
2.223092794418335
],
[
1.8958041667938232
],
[
2.014338970184326
],
[
2.0763862133026123
],
[
2.0460424423217773
],
[
2.223092794418335
],
[
2.1639668941497803
],
... | [
[
0,
1,
3,
4,
3,
5,
6,
7,
7,
8,
8,
9,
10,
11,
9,
12,
13,
14,
12,
15,
16,
17,
15,
18,
5,
19,
20,
21,
21,
22,
22,
23,
24,
25,
23,
26,
27,
28,
26,
29,
30,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
3,
5,
5,
3,
6,
6,
3,
2,
7,
7,
7,
7,
8,
8,
7,
9,
9,
7,
10,
10,
7,
2,
2,
11,
12,
12
] | [
[
4,
3,
5,
24,
6,
6,
8,
51,
9,
9,
10,
11,
14,
15,
18,
19,
22,
50,
50,
23,
25,
44,
26,
26,
28,
53,
29,
29,
30,
31,
34,
35,
38,
39,
42,
52,
52,
43,
45,
47
]... | [
[
2.0460424423217773
],
[
2.1639668941497803
],
[
2.1639668941497803
],
[
2.0499420166015625
],
[
2.0949010848999023
],
[
2.1043481826782227
],
[
2.087989091873169
],
[
2.119990825653076
],
[
2.0949010848999023
],
[
2.0838875770568848
],
... | CCOC(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)C(=Cc1cc(OC)c(OC)c(OC)c1)C(=O)OCC |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
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,
28,
29,
32,
31,
31,
33,
33,
34,
35,
36,
36,
37,
... | [
[
2.0943870544433594
],
[
2.0943870544433594
],
[
2.0943870544433594
],
[
2.0943875312805176
],
[
2.0943870544433594
],
[
2.0943877696990967
],
[
2.0943875312805176
],
[
2.0943875312805176
],
[
2.0943877696990967
],
[
2.0943872928619385
]... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
18,
19,
19,
20,
22,
23,
22,
24,
24,
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
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
5,
5,
5,
5,
5,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
7,
7,
7,
7
] | [
[
0,
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,
31,
32,
35,
38,
37,
39,
40,
41,
42,
43,
44,
... | [
[
2.0943870544433594
],
[
2.0943870544433594
],
[
2.0943870544433594
],
[
2.0943875312805176
],
[
2.0943870544433594
],
[
2.0943877696990967
],
[
2.0943875312805176
],
[
2.0943875312805176
],
[
2.0943877696990967
],
[
2.0943872928619385
]... | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OP(=O)(O)OCC1OC(n2cnc3c(N)nc(F)nc32)C(O)C1O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
1,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
21... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
24,
24,
3,
3,
4,
5,
6,
6,
7,
10,
10,
9,
9,
11,
11,
12,
49,
49,
13,
13,
14,
15,
16,
17,
18,
19,
20,
20,
48,
48,
21,
23,
23,
25,
25,
26,
51,
27... | [
[
2.1452841758728027
],
[
2.102296829223633
],
[
2.0458953380584717
],
[
2.1376848220825195
],
[
2.062742233276367
],
[
2.1452841758728027
],
[
2.035217046737671
],
[
2.0491957664489746
],
[
2.0458953380584717
],
[
2.1229610443115234
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
21,
20,
22,
22,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2
] | [
[
0,
2,
3,
4,
5,
6,
7,
9,
10,
45,
45,
11,
12,
13,
14,
15,
16,
17,
18,
18,
44,
19,
21,
21,
22,
47,
23,
24,
25,
26,
26,
27,
28,
49,
49,
29,
29,
30,
30,
31,
... | [
[
2.1452841758728027
],
[
2.0458953380584717
],
[
2.1452841758728027
],
[
2.0491957664489746
],
[
2.0458953380584717
],
[
2.1229610443115234
],
[
2.0491957664489746
],
[
2.1229610443115234
],
[
2.102527141571045
],
[
2.1117467880249023
],... | O=C(NNC(=O)c1ccccc1F)c1ccc2nc(O)c(O)nc2c1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
6,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
4,
12,
7,
18,
14
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
6,
6,
5,
5,
7,
7,
8,
37,
37,
9,
9,
10,
10,
11,
12,
12,
24,
13,
13,
14,
39,
15,
15,
16,
17,
18,
19,
20,
21,
22,
38,
38,
23,
25,
25,
26,
26,... | [
[
2.1287264823913574
],
[
2.14482045173645
],
[
2.024672031402588
],
[
2.1287264823913574
],
[
2.0360870361328125
],
[
2.167433261871338
],
[
2.14482045173645
],
[
2.1136531829833984
],
[
2.024672031402588
],
[
2.1136531829833984
],
[
... | [
[
0,
1,
2,
3,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
6,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
4,
12,
7,
18,
14
],
[
1,
0,
3,
2,
5,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
2,
2,
2,
3,
3,
3,
3,
3,
3,
2,
2,
2,
2,
2,
2
] | [
[
4,
31,
31,
5,
6,
7,
18,
8,
33,
9,
10,
11,
12,
13,
14,
15,
16,
32,
17,
19,
20,
20,
21,
22,
35,
35,
23,
23,
24,
25,
26,
27,
28,
28,
30,
34,
34,
29
],
[
6,
... | [
[
2.033112049102783
],
[
2.112273693084717
],
[
2.2663769721984863
],
[
2.079617500305176
],
[
2.1698880195617676
],
[
2.033112049102783
],
[
2.044621467590332
],
[
2.1000921726226807
],
[
2.0956168174743652
],
[
2.0837020874023438
],
[... | CNC(=O)c1cc(-c2ccccc2)nc2ncnn12 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
6,
75,
75,
7,
7,
10,
10,
9,
9,
11,
11,
12,
77,
77,
13,
13,
14,
15,
16,
16,
17,
18,
54,
19,
19,
20,
20,
21,
22,
81,
23,
23,
... | [
[
2.119757652282715
],
[
2.0590341091156006
],
[
2.0978355407714844
],
[
2.0597541332244873
],
[
2.119757652282715
],
[
2.1043527126312256
],
[
2.0590341091156006
],
[
2.1043527126312256
],
[
2.1760740280151367
],
[
2.0541718006134033
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
21,
23,
18,
24,
24,
25,
14,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
4,
4,
3,
3,
1,
1,
1,
6,
6,
6,
6,
6,
1,
1
] | [
[
0,
3,
4,
4,
63,
63,
5,
8,
8,
7,
7,
9,
9,
10,
65,
65,
11,
11,
12,
13,
14,
15,
44,
16,
69,
17,
18,
19,
20,
21,
40,
22,
71,
23,
24,
25,
26,
27,
36,
28,
3... | [
[
2.119757652282715
],
[
2.119757652282715
],
[
2.1760740280151367
],
[
2.0541718006134033
],
[
2.0599803924560547
],
[
2.0706138610839844
],
[
2.1255693435668945
],
[
2.169036388397217
],
[
2.1266751289367676
],
[
2.1760740280151367
],
... | CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCC(=O)O)CC4)cn3)nc2n(C2CCCC2)c1=O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
67,
3,
3,
4,
5,
6,
6,
7,
8,
8,
64,
9,
9,
12,
11,
11,
13,
13,
14,
14,
15,
16,
69,
17,
17,
18,
19,
20,
21,
22,
22,
23,
24,
24,
62,
25,
25,
28,
... | [
[
2.2610971927642822
],
[
2.110361099243164
],
[
2.0210912227630615
],
[
1.5643190145492554
],
[
2.2610971927642822
],
[
1.9116997718811035
],
[
1.9036452770233154
],
[
2.0210912227630615
],
[
2.137341022491455
],
[
2.023970365524292
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
2,
3,
3,
3,
3,
3,
4,
4,
5,
5,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6,
6,
5,
5,
5,
5,
3,
0
] | [
[
0,
0,
2,
55,
3,
3,
4,
5,
6,
7,
52,
10,
57,
11,
12,
13,
14,
15,
16,
17,
50,
20,
59,
21,
22,
23,
24,
24,
25,
26,
26,
61,
61,
27,
27,
42,
29,
29,
30,
30,
... | [
[
2.2610971927642822
],
[
2.110361099243164
],
[
2.0210912227630615
],
[
1.5643190145492554
],
[
2.2610971927642822
],
[
1.9116997718811035
],
[
1.9036452770233154
],
[
2.0210912227630615
],
[
2.023970365524292
],
[
1.9036452770233154
],
... | Cc1cnc(C(=O)Nc2cccc(C(=O)c3ccc4c(C=Cc5ccccc5)n[nH]c4c3)c2)s1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
3,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
19,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
7,
0,
2,
5,
... | [
[
0,
0,
2,
65,
65,
3,
3,
4,
4,
5,
6,
28,
7,
7,
8,
9,
10,
10,
11,
12,
69,
69,
13,
13,
14,
15,
16,
16,
17,
18,
71,
71,
19,
19,
20,
21,
22,
23,
24,
25,
26,... | [
[
2.0869414806365967
],
[
2.130410671234131
],
[
2.1172757148742676
],
[
2.1150906085968018
],
[
2.0885608196258545
],
[
2.0869414806365967
],
[
2.065715789794922
],
[
1.9961082935333252
],
[
2.087064743041992
],
[
2.1172757148742676
],
... | [
[
0,
1,
1,
2,
2,
3,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
3,
15,
15,
16,
16,
17,
16,
18,
19,
20,
22,
23,
23,
24,
25,
26,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
0,
0,
0,
0,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
5,
5,
5,
5
] | [
[
0,
0,
2,
53,
3,
3,
4,
5,
24,
6,
6,
8,
57,
57,
9,
9,
10,
11,
12,
12,
13,
14,
59,
59,
15,
15,
16,
17,
18,
19,
20,
21,
22,
22,
56,
56,
58,
58,
23,
25,
26... | [
[
2.0869414806365967
],
[
2.130410671234131
],
[
2.1172757148742676
],
[
2.1150906085968018
],
[
2.0869414806365967
],
[
2.065715789794922
],
[
2.087064743041992
],
[
2.1172757148742676
],
[
2.106172561645508
],
[
1.9554309844970703
],
... | Cc1cc(OCC2COc3ccccc32)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
14,
16,
14,
17,
13,
18,
7,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
53,
53,
7,
7,
8,
9,
10,
10,
11,
12,
12,
55,
55,
13,
13,
14,
36,
15,
15,
16,
16,
17,
18,
57,
19,
19,
20,
21,
22,
23,
24,
24,... | [
[
1.9433038234710693
],
[
1.9478214979171753
],
[
2.2111425399780273
],
[
2.1981096267700195
],
[
1.9433038234710693
],
[
1.9474804401397705
],
[
1.9478214979171753
],
[
1.9474804401397705
],
[
1.9559218883514404
],
[
1.8316274881362915
]... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
14,
16,
14,
17,
13,
18,
7,
19,
19,
20,
22,
23,
23,
24,
20,
25,
25,
26,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
3,
1,
1,
5,
6,
6,
6,
1,
1
] | [
[
0,
3,
4,
41,
41,
5,
6,
7,
8,
8,
9,
10,
43,
43,
11,
11,
28,
12,
45,
13,
14,
15,
16,
17,
18,
19,
26,
21,
21,
23,
23,
25,
25,
44,
27,
29,
30,
31,
36,
32,
... | [
[
1.9433038234710693
],
[
1.9433038234710693
],
[
1.9559218883514404
],
[
1.8316274881362915
],
[
2.2339730262756348
],
[
1.8739078044891357
],
[
1.8252687454223633
],
[
1.9559218883514404
],
[
2.3039560317993164
],
[
1.938015341758728
],... | CC(C)n1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(NCCO)nc21 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
51,
5,
5,
6,
7,
8,
8,
9,
10,
46,
11,
11,
12,
13,
14,
15,
16,
16,
17,
20,
20,
19,
19,
21,
21,
22,
53,
53,
23,
23,
24,
25,
26,
27,
28,
28... | [
[
2.035618782043457
],
[
2.199629306793213
],
[
2.0022051334381104
],
[
2.035618782043457
],
[
2.098440647125244
],
[
2.1052088737487793
],
[
2.199629306793213
],
[
2.0813190937042236
],
[
2.1064796447753906
],
[
2.098440647125244
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
21,
22,
21,
23,
5,
24,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
1,
1
] | [
[
2,
43,
3,
4,
5,
6,
7,
38,
8,
10,
11,
12,
13,
15,
16,
45,
17,
18,
19,
20,
21,
22,
44,
23,
24,
47,
25,
26,
27,
28,
28,
29,
32,
32,
31,
31,
33,
33,
36,
35,
... | [
[
2.098440647125244
],
[
2.1052088737487793
],
[
2.0813190937042236
],
[
2.1064796447753906
],
[
2.098440647125244
],
[
2.0733232498168945
],
[
2.1064796447753906
],
[
2.10152530670166
],
[
1.9881000518798828
],
[
1.9768056869506836
],
... | COc1ccc(CCCC(=O)N2CCSC2c2ccc(C)c(C)c2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
2,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
4,
8,
5,
5,
7,
9,
9,
10,
11,
12,
12,
13,
14,
59,
59,
15,
15,
16,
17,
18,
18,
19,
20,
61,
61,
21,
21,
22,
22,
23,
24,
48,
48,
25,
25,
26,
2... | [
[
1.9852906465530396
],
[
1.9549033641815186
],
[
1.990527629852295
],
[
1.9852906465530396
],
[
1.9693872928619385
],
[
2.043124198913574
],
[
1.9549033641815186
],
[
1.9291576147079468
],
[
1.9693872928619385
],
[
1.990527629852295
],
... | [
[
0,
1,
3,
4,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
21,
23,
23,
24,
12,
25,
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
],... | [
0,
0,
1,
2,
2,
3,
3,
4,
4,
4,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
4,
4,
4,
4,
4
] | [
[
6,
49,
49,
7,
8,
9,
10,
10,
11,
12,
51,
51,
13,
13,
14,
14,
15,
38,
38,
17,
17,
18,
18,
53,
53,
19,
22,
21,
21,
23,
23,
24,
24,
25,
26,
55,
55,
27,
27,
28... | [
[
1.9846069812774658
],
[
2.002554416656494
],
[
2.1475374698638916
],
[
2.1035475730895996
],
[
1.878690242767334
],
[
1.9846069812774658
],
[
2.203230857849121
],
[
2.174528121948242
],
[
1.878690242767334
],
[
1.9163004159927368
],
[... | CCN(CC)CCN1CCc2[nH]c(C=C3C(=O)Nc4ccc(F)cc43)c(C)c2C1=O |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
9,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
8,
44,
44,
9,
9,
10,
11,
12,
13,
14,
15,
16,
16,
17,
18,
32,
32,
19,
19,
20,
20,
21,
22,
51,
23,
23,
24,
25,
26,
27,
28,... | [
[
2.1369481086730957
],
[
1.989950180053711
],
[
2.1042256355285645
],
[
2.1369481086730957
],
[
2.15561842918396
],
[
1.989950180053711
],
[
2.15561842918396
],
[
1.9572398662567139
],
[
1.93626070022583
],
[
2.1042256355285645
],
[
... | [
[
0,
1,
1,
2,
4,
5,
7,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
9,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
4,
23,
23,
24,
23,
25,
16,
11,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
6,
6,
6,
6,
5,
5,
5,
5,
5,
5,
2,
2,
2
] | [
[
0,
3,
32,
32,
5,
20,
20,
9,
10,
39,
11,
12,
13,
14,
15,
16,
17,
18,
38,
19,
21,
22,
41,
23,
23,
24,
25,
26,
27,
28,
29,
30,
40,
40,
31,
33,
35,
35,
37,
37... | [
[
2.1369481086730957
],
[
2.1369481086730957
],
[
2.1958343982696533
],
[
1.9971513748168945
],
[
1.8757139444351196
],
[
2.1019701957702637
],
[
2.0997204780578613
],
[
2.030390501022339
],
[
2.1043756008148193
],
[
2.103536605834961
],
... | CC(=O)NC(CSCC=C(Cc1ccccc1)c1ccccc1)C(=O)O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
5,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
7,
0,
1,
5,
... | [
[
0,
2,
2,
3,
4,
4,
61,
61,
5,
5,
8,
8,
7,
7,
9,
9,
10,
34,
11,
11,
12,
13,
14,
14,
15,
16,
65,
65,
17,
17,
18,
18,
19,
20,
69,
69,
21,
21,
22,
23,
24,
... | [
[
1.9479000568389893
],
[
2.089599132537842
],
[
2.1450865268707275
],
[
1.9479000568389893
],
[
2.18179988861084
],
[
1.9209542274475098
],
[
1.92157781124115
],
[
2.1394410133361816
],
[
2.089599132537842
],
[
2.044821262359619
],
[
... | [
[
0,
1,
2,
3,
3,
4,
3,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
5,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2,
2,
57,
57,
3,
6,
5,
5,
7,
7,
30,
8,
10,
10,
11,
12,
61,
61,
13,
13,
14,
14,
15,
16,
65,
65,
17,
17,
18,
19,
20,
21,
22,
23,
24,
24,
64,
64,
25,
26,
... | [
[
2.18179988861084
],
[
1.9209542274475098
],
[
1.92157781124115
],
[
2.1394410133361816
],
[
2.044821262359619
],
[
1.9084312915802002
],
[
2.18179988861084
],
[
2.1803929805755615
],
[
1.9209542274475098
],
[
2.1803929805755615
],
[
... | CCN1C(=O)C(=CC=C2Sc3ccccc3N2C)SC1=Nc1sc2ccccc2[n+]1C |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
2,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
1,
9,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
39,
39,
3,
3,
4,
18,
18,
5,
5,
6,
6,
7,
8,
41,
9,
9,
10,
11,
12,
13,
14,
15,
16,
40,
40,
17,
19,
19,
22,
22,
21,
21,
23,
23,
24,
43,
43,
... | [
[
2.1454334259033203
],
[
2.037344455718994
],
[
2.1494333744049072
],
[
2.0946204662323
],
[
2.0928025245666504
],
[
2.0981192588806152
],
[
2.1454334259033203
],
[
2.099381685256958
],
[
1.98067045211792
],
[
2.1009092330932617
],
[
... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
2,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
1,
9,
4,
17,
12
],
[
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
35,
35,
3,
3,
14,
14,
4,
37,
5,
6,
7,
8,
9,
10,
11,
12,
36,
13,
15,
18,
18,
17,
17,
19,
19,
20,
39,
39,
21,
21,
22,
23,
24,
25,
26,
27,
28,
2... | [
[
2.1454334259033203
],
[
2.037344455718994
],
[
2.0946204662323
],
[
2.0928025245666504
],
[
2.0981192588806152
],
[
2.1454334259033203
],
[
2.099381685256958
],
[
2.1009092330932617
],
[
2.094041347503662
],
[
2.1047842502593994
],
[
... | Cc1c(Cc2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-] |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
10,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
2,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
65,
65,
3,
3,
4,
38,
38,
5,
5,
6,
6,
7,
8,
67,
67,
9,
9,
10,
11,
12,
13,
14,
15,
16,
16,
66,
66,
17,
18,
18,
18,
19,
19,
24,
24,
21,
21,
... | [
[
2.29529070854187
],
[
2.1394848823547363
],
[
2.220829486846924
],
[
1.8178441524505615
],
[
1.980297565460205
],
[
2.232701301574707
],
[
2.29529070854187
],
[
1.8482866287231445
],
[
1.8857439756393433
],
[
2.2474288940429688
],
[
... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
10,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
2,
20,
21,
22,
22,
23,
23,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
0,
3,
3,
3,
3,
3,
3,
0,
0,
4,
4,
4,
4
] | [
[
0,
0,
2,
57,
3,
3,
34,
4,
59,
59,
5,
6,
7,
8,
9,
10,
11,
12,
12,
58,
13,
14,
14,
14,
15,
15,
20,
20,
17,
17,
17,
19,
19,
19,
21,
21,
21,
22,
61,
23,
2... | [
[
2.29529070854187
],
[
2.1394848823547363
],
[
1.8178441524505615
],
[
1.980297565460205
],
[
2.29529070854187
],
[
1.8482866287231445
],
[
1.9449349641799927
],
[
2.1267359256744385
],
[
2.1019418239593506
],
[
2.1339163780212402
],
[... | Cc1c(Cc2ccccc2S(=O)(=O)c2cccc(Cl)c2)c(-c2ccccc2)nn1CC(=O)O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
3,
15,
15,
16,
16,
0,
14,
5,
14,
9
],
[
1,
0,
2,
... | [
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
3,
5,
... | [
[
0,
33,
1,
2,
3,
4,
4,
5,
6,
28,
7,
7,
8,
8,
9,
10,
35,
35,
11,
11,
12,
13,
14,
15,
16,
16,
17,
18,
37,
37,
19,
19,
20,
21,
22,
23,
24,
25,
26,
26,
34,... | [
[
2.0948352813720703
],
[
2.095296859741211
],
[
2.0903873443603516
],
[
2.1110429763793945
],
[
2.0948352813720703
],
[
2.1269803047180176
],
[
2.063885450363159
],
[
2.1110429763793945
],
[
2.2339558601379395
],
[
2.109853744506836
],
... | [
[
0,
1,
1,
2,
2,
3,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
3,
15,
15,
16,
16,
0,
14,
5,
14,
9
],
[
1,
0,
2,
1,
3,
2,
6,
... | [
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
0,
0
] | [
[
0,
29,
1,
2,
3,
4,
5,
24,
6,
31,
31,
7,
8,
9,
10,
11,
12,
12,
13,
14,
33,
33,
15,
15,
16,
17,
18,
19,
20,
21,
22,
22,
30,
32,
32,
23,
25,
26,
28,
27
],
... | [
[
2.0948352813720703
],
[
2.095296859741211
],
[
2.0903873443603516
],
[
2.1110429763793945
],
[
2.0948352813720703
],
[
2.063885450363159
],
[
2.1110429763793945
],
[
2.109853744506836
],
[
2.109981060028076
],
[
2.0800561904907227
],
... | c1ccc(Nc2cccc3ccccc23)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
... | [
[
0,
0,
2,
70,
70,
3,
3,
4,
4,
5,
8,
8,
7,
7,
9,
9,
10,
77,
77,
11,
11,
12,
13,
14,
14,
15,
16,
79,
79,
17,
17,
18,
18,
19,
20,
64,
21,
21,
22,
23,
24,
... | [
[
1.9160826206207275
],
[
1.9390625953674316
],
[
2.133087635040283
],
[
2.0148794651031494
],
[
2.170039653778076
],
[
1.9160826206207275
],
[
1.9335159063339233
],
[
2.1251535415649414
],
[
2.0220212936401367
],
[
2.133087635040283
],
... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
13,
14,
14,
15,
15,
16,
16,
17,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
24,
26,
27,
28,
27,
29,
27,
30,
26,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
3,
3,
3,
3,
4,
5,
6,
6,
6,
6,
6,
7,
8,
8,
9,
9,
9,
9,
9,
9,
10,
10,
10,
10,
9,
6,
3,
3,
3,
0,
0,
0
] | [
[
0,
50,
50,
4,
57,
57,
5,
6,
7,
8,
8,
9,
10,
59,
59,
11,
11,
12,
13,
44,
14,
61,
15,
16,
17,
18,
19,
20,
21,
42,
24,
63,
25,
26,
27,
28,
28,
29,
32,
31,
... | [
[
1.9390625953674316
],
[
2.0148794651031494
],
[
2.170039653778076
],
[
2.0119059085845947
],
[
1.8670185804367065
],
[
2.2242376804351807
],
[
1.8074042797088623
],
[
1.8244943618774414
],
[
2.0119059085845947
],
[
2.2571604251861572
],... | CC(NC(=O)c1[nH]nc2cc(NCc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ccc12)C(N)=O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
3,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
21... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
45,
45,
3,
3,
4,
4,
5,
6,
26,
7,
7,
8,
9,
10,
11,
12,
12,
13,
14,
47,
15,
15,
16,
17,
18,
18,
19,
22,
21,
21,
23,
23,
24,
46,
46,
25,
27,
27,... | [
[
2.127678394317627
],
[
2.113844394683838
],
[
2.0826613903045654
],
[
2.0662994384765625
],
[
2.1216306686401367
],
[
2.127678394317627
],
[
2.041632652282715
],
[
2.1339850425720215
],
[
2.1623294353485107
],
[
2.0826613903045654
],
... | [
[
0,
1,
1,
2,
2,
3,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
3,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
21,
20,
22,
22,
1,
13,
7,
22,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
2,
3,
4,
4,
4,
4,
4,
4,
4,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
37,
37,
3,
3,
4,
5,
18,
6,
39,
7,
8,
9,
10,
10,
11,
14,
13,
13,
15,
15,
16,
38,
17,
19,
20,
20,
21,
22,
41,
41,
23,
23,
24,
25,
26,
26,
27,
3... | [
[
2.127678394317627
],
[
2.113844394683838
],
[
2.0826613903045654
],
[
2.0662994384765625
],
[
2.1216306686401367
],
[
2.127678394317627
],
[
2.041632652282715
],
[
2.1623294353485107
],
[
2.0826613903045654
],
[
2.06894588470459
],
[
... | O=c1cc(CNCc2ccc(Br)cc2)oc2ccc(O)c(O)c12 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
12,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
57,
57,
5,
5,
6,
7,
8,
8,
9,
10,
44,
11,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
19,
20,
21,
22,
22,
22,
23,
28,
28,
25,
25,
25,
27,
27... | [
[
2.0629937648773193
],
[
2.1703100204467773
],
[
2.0481386184692383
],
[
2.0629937648773193
],
[
2.104138135910034
],
[
2.114877700805664
],
[
2.071707248687744
],
[
2.1703100204467773
],
[
2.064699649810791
],
[
2.1126604080200195
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
7,
8,
7,
9,
9,
10,
12,
13,
12,
14,
12,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
21,
21,
22,
5,
23,
23,
24,
24,
25,
25,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
2,
3,
3,
3,
3,
4,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1,
1
] | [
[
2,
47,
47,
3,
4,
5,
6,
7,
34,
10,
9,
11,
13,
18,
18,
15,
15,
17,
17,
19,
19,
20,
49,
49,
21,
21,
22,
22,
23,
26,
25,
25,
27,
27,
28,
29,
30,
30,
48,
48,
... | [
[
2.104138135910034
],
[
2.114877700805664
],
[
2.071707248687744
],
[
2.064699649810791
],
[
2.1126604080200195
],
[
2.104138135910034
],
[
2.0722432136535645
],
[
2.1126604080200195
],
[
2.0976905822753906
],
[
1.9392389059066772
],
[... | COc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)ccc2Br)cc1S(N)(=O)=O |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
7,
8,
8,
9,
10,
61,
11,
11,
12,
13,
14,
14,
15,
16,
16,
56,
17,
17,
18,
63,
19,
19,
20,
21,
22,
22,
23,
24,
65,
65,
25,
25,
26... | [
[
2.102836847305298
],
[
2.222109079360962
],
[
1.958596110343933
],
[
2.102836847305298
],
[
1.9571619033813477
],
[
2.222109079360962
],
[
1.9571619033813477
],
[
1.9688000679016113
],
[
1.958596110343933
],
[
2.1025516986846924
],
[
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
19,
20,
20,
21,
21,
22,
22,
23,
22,
24,
24,
25,
14,
26,
26,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
6,
6,
6,
2,
2,
2,
1,
1
] | [
[
0,
0,
4,
3,
3,
5,
5,
7,
8,
49,
9,
10,
11,
12,
13,
44,
14,
51,
15,
16,
17,
18,
18,
19,
20,
53,
53,
21,
21,
22,
23,
38,
26,
55,
27,
28,
29,
30,
30,
31,
... | [
[
2.102836847305298
],
[
2.222109079360962
],
[
1.958596110343933
],
[
2.102836847305298
],
[
1.9571619033813477
],
[
2.222109079360962
],
[
1.9571619033813477
],
[
1.958596110343933
],
[
2.102917194366455
],
[
2.1035585403442383
],
[
... | O=C(O)CCc1ccc(-c2ccc3nc(C(=O)NCc4ccc(F)cc4)cn3c2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
4,
9,
9,
10,
9,
11,
11,
12,
12,
13,
13,
14,
13,
15,
11,
16,
16,
17,
17,
18,
18,
19,
19,
20,
18,
21... | [
[
1,
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
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
73,
73,
3,
3,
4,
5,
6,
6,
7,
8,
16,
16,
16,
9,
9,
10,
10,
11,
13,
13,
15,
15,
17,
17,
20,
20,
75,
75,
19,
19,
19,
21,
21,
21,
22,
30,
23,
23,... | [
[
2.086918592453003
],
[
2.1395082473754883
],
[
2.0095272064208984
],
[
2.0780539512634277
],
[
1.8874117136001587
],
[
2.086918592453003
],
[
2.054792642593384
],
[
1.9667441844940186
],
[
2.0095272064208984
],
[
1.8495784997940063
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
6,
7,
6,
8,
4,
9,
9,
10,
9,
11,
13,
14,
13,
15,
11,
16,
16,
17,
17,
18,
18,
19,
19,
20,
18,
21,
21,
22,
24,
25,
24,
26,
22,
... | [
[
1,
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
],
[
0,
0,
0
],
[
1,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
2,
2,
2,
0,
0,
0,
3,
4,
4,
4,
0,
0,
0,
0,
0,
0,
0,
5,
6,
6,
6,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
61,
61,
3,
3,
4,
5,
6,
7,
12,
12,
12,
9,
11,
13,
16,
63,
63,
15,
15,
15,
17,
17,
17,
22,
19,
21,
23,
24,
25,
26,
26,
26,
27,
28,
67,
32,
32,
... | [
[
2.086918592453003
],
[
2.1395082473754883
],
[
2.0095272064208984
],
[
2.0780539512634277
],
[
1.8874117136001587
],
[
2.086918592453003
],
[
2.054792642593384
],
[
1.9667441844940186
],
[
2.0095272064208984
],
[
2.0321383476257324
],
... | C=C1CCC(OC(C)=O)C2(C)C(OC(C)=O)CCC3(CO3)C2C(OC(C)=O)C2(O)C(C)C(=O)OC2C1Cl |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
8,
0,
1,
5,
0,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
51,
3,
3,
4,
5,
6,
6,
7,
8,
8,
46,
9,
9,
10,
10,
53,
53,
11,
11,
12,
57,
57,
13,
13,
14,
14,
15,
16,
59,
59,
17,
17,
18,
19,
20,
21,
22,
23,
... | [
[
2.0841193199157715
],
[
2.086437225341797
],
[
2.088470458984375
],
[
2.08491849899292
],
[
2.0841193199157715
],
[
2.1126017570495605
],
[
2.1006007194519043
],
[
2.088470458984375
],
[
2.1000208854675293
],
[
2.074737787246704
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
19,
20,
20,
21,
21,
22,
22,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
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,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
0,
0
] | [
[
0,
0,
2,
47,
3,
3,
4,
5,
6,
6,
7,
8,
8,
42,
9,
9,
10,
10,
49,
11,
11,
12,
53,
53,
13,
13,
14,
14,
15,
16,
55,
55,
17,
17,
18,
19,
20,
21,
22,
23,
24,
... | [
[
2.0841193199157715
],
[
2.086437225341797
],
[
2.088470458984375
],
[
2.08491849899292
],
[
2.0841193199157715
],
[
2.1126017570495605
],
[
2.1006007194519043
],
[
2.088470458984375
],
[
2.1000208854675293
],
[
2.074737787246704
],
[
... | Fc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccoc2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
15,
16,
16,
17,
18,
18,
57,
57,
19,
19,
22,
21,
21,
23,
23,
24,
24,
25,
28,
28,
27,
27,
56,
56,
... | [
[
1.9454535245895386
],
[
1.944097638130188
],
[
1.9454535245895386
],
[
1.9413033723831177
],
[
1.944097638130188
],
[
1.960268497467041
],
[
1.9413033723831177
],
[
1.9267911911010742
],
[
1.9387338161468506
],
[
1.960268497467041
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
13,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
25,
... | [
[
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,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
3,
3,
4,
5,
5,
5,
5
] | [
[
0,
2,
3,
4,
5,
6,
7,
8,
8,
9,
11,
11,
13,
13,
14,
14,
16,
16,
47,
17,
17,
20,
19,
19,
21,
21,
22,
22,
23,
26,
25,
25,
46,
46,
27,
27,
30,
32,
33,
34,
... | [
[
1.9454535245895386
],
[
1.944097638130188
],
[
1.9454535245895386
],
[
1.9413033723831177
],
[
1.944097638130188
],
[
1.960268497467041
],
[
1.9413033723831177
],
[
1.9267911911010742
],
[
1.9387338161468506
],
[
1.960268497467041
],
... | CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)NS(C)(=O)=O |
[
[
0,
1,
1,
2,
1,
3,
1,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
13,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
6,
0,
3,
5,
2,
0,
2,
0,
0
],
[
15,
0,
4,
5,
0,
0,
2,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
0,
6,
6,
3,
3,
3,
5,
5,
5,
7,
7,
7,
8,
73,
9,
9,
10,
11,
12,
12,
13,
14,
14,
68,
15,
15,
16,
75,
17,
17,
18,
18,
19,
20,
20,
64,
21,
21,
22,
... | [
[
1.889500379562378
],
[
1.8381800651550293
],
[
1.775176763534546
],
[
2.076702833175659
],
[
2.099557876586914
],
[
1.889500379562378
],
[
2.140944480895996
],
[
1.888623833656311
],
[
1.8381800651550293
],
[
2.140944480895996
],
[
... | [
[
0,
1,
1,
2,
1,
3,
1,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
11,
12,
12,
13,
14,
15,
13,
16,
18,
19,
19,
20,
21,
22,
20,
23,
23,
24,
23,
25,
25,
26,
25,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
2,
2,
2,
3,
3,
2,
4,
5,
5,
5,
6,
6,
5,
5,
5,
5,
5,
5,
2,
2,
2,
2,
1,
1,
0,
0
] | [
[
0,
0,
0,
6,
6,
3,
3,
3,
5,
5,
5,
7,
7,
7,
8,
61,
9,
9,
10,
11,
12,
13,
56,
14,
63,
15,
16,
17,
52,
18,
65,
65,
19,
20,
21,
24,
25,
44,
44,
26,
67,
... | [
[
1.889500379562378
],
[
1.8381800651550293
],
[
1.775176763534546
],
[
2.076702833175659
],
[
2.099557876586914
],
[
1.889500379562378
],
[
2.140944480895996
],
[
1.888623833656311
],
[
1.8381800651550293
],
[
2.140944480895996
],
[
... | NS(=O)(=O)c1ccc(-c2cn(C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)nn2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
1,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
11,
13,
11,
14,
9,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
20,
21... | [
[
1,
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
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
7,
0,
2,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
6,
6,
3,
3,
5,
7,
7,
8,
81,
81,
9,
9,
10,
11,
12,
12,
12,
13,
16,
16,
83,
83,
15,
15,
15,
17,
17,
17,
18,
28,
19,
19,
20,
20,
20,
21,
23,
23,... | [
[
2.135873794555664
],
[
2.0832712650299072
],
[
1.9536926746368408
],
[
1.9913971424102783
],
[
2.0380020141601562
],
[
2.135873794555664
],
[
2.063642978668213
],
[
1.9536926746368408
],
[
2.0832712650299072
],
[
2.063642978668213
],
... | [
[
0,
1,
1,
2,
2,
3,
1,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
10,
11,
11,
12,
11,
13,
11,
14,
9,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
20,
21,
21,
2... | [
[
1,
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
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
2,
2,
2,
2,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
6,
6,
3,
3,
5,
7,
7,
8,
77,
77,
9,
9,
10,
11,
12,
12,
12,
13,
16,
79,
79,
15,
15,
15,
17,
17,
17,
26,
18,
18,
18,
21,
21,
21,
23,
23,
23,
25,... | [
[
2.135873794555664
],
[
2.0832712650299072
],
[
1.9536926746368408
],
[
1.9913971424102783
],
[
2.0380020141601562
],
[
2.135873794555664
],
[
2.063642978668213
],
[
1.9536926746368408
],
[
2.0832712650299072
],
[
2.063642978668213
],
... | C=C(CO)C1CCC2(C)C(OS(=O)(=O)O)CC3(C)C(CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C12 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
... | [
[
0,
49,
1,
2,
3,
4,
4,
5,
6,
44,
7,
7,
8,
8,
9,
10,
51,
11,
11,
12,
13,
14,
15,
16,
16,
17,
18,
18,
42,
19,
19,
20,
53,
53,
21,
21,
22,
23,
24,
24,
25,... | [
[
2.094501495361328
],
[
2.096189022064209
],
[
2.093864917755127
],
[
2.10477352142334
],
[
2.094501495361328
],
[
2.1034421920776367
],
[
2.0742971897125244
],
[
2.10477352142334
],
[
1.9791418313980103
],
[
2.1026768684387207
],
[
... | [
[
0,
1,
1,
2,
2,
3,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
9,
22,
3,
23,
23,
... | [
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
2,
0,
0
] | [
[
0,
43,
1,
2,
3,
4,
5,
38,
6,
45,
7,
8,
9,
10,
11,
12,
13,
36,
14,
47,
47,
15,
16,
17,
18,
18,
19,
20,
49,
49,
21,
21,
22,
23,
24,
24,
25,
26,
51,
51,
... | [
[
2.094501495361328
],
[
2.096189022064209
],
[
2.093864917755127
],
[
2.10477352142334
],
[
2.094501495361328
],
[
2.0742971897125244
],
[
2.10477352142334
],
[
2.1026768684387207
],
[
1.9372209310531616
],
[
1.9439332485198975
],
[
... | c1ccc(CN2CCCC(n3nnc4cnc5[nH]ccc5c43)C2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
19,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
75,
75,
5,
5,
6,
6,
7,
8,
8,
46,
9,
9,
10,
77,
11,
11,
12,
13,
14,
14,
15,
16,
16,
44,
17,
17,
18,
79,
19,
19,
20,
20,
21,
24,
23,
23,
... | [
[
1.9527556896209717
],
[
2.0805678367614746
],
[
2.1300086975097656
],
[
1.9527556896209717
],
[
2.116976261138916
],
[
2.1143696308135986
],
[
2.075596809387207
],
[
2.0805678367614746
],
[
2.0716967582702637
],
[
2.1131656169891357
],
... | [
[
0,
1,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
16,
17,
18,
19,
19,
20,
19,
21,
14,
22,
8,
23,
4,
24,
24,
25,
25,
26,
25,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
4,
5,
5,
6,
6,
6,
6,
3,
2,
1,
1,
1,
1,
7,
8,
8,
8,
8,
9,
10,
10,
10,
10
] | [
[
2,
55,
3,
4,
5,
34,
6,
57,
7,
8,
9,
10,
11,
32,
12,
59,
13,
14,
14,
15,
18,
17,
17,
19,
19,
20,
21,
30,
24,
24,
27,
27,
29,
29,
58,
31,
56,
33,
35,
36,
... | [
[
2.116976261138916
],
[
2.1143696308135986
],
[
2.0716967582702637
],
[
2.071807861328125
],
[
2.116976261138916
],
[
2.116896629333496
],
[
1.8106651306152344
],
[
1.7945934534072876
],
[
1.986498236656189
],
[
1.8630698919296265
],
[... | CCc1cc(-c2noc(-c3cc(C)cc(CN(C)CC(C)C)c3)n2)cc(C)c1OCC(O)CNC(=O)CO |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
51,
51,
7,
7,
8,
8,
9,
10,
10,
55,
11,
11,
12,
44,
13,
13,
14,
14,
50,
50,
15,
16,
17,
17,
18,
18,
19,
22,
21,
21,
23,
23,
... | [
[
2.1122779846191406
],
[
2.081306219100952
],
[
2.072910785675049
],
[
2.10489821434021
],
[
2.1122779846191406
],
[
2.0895533561706543
],
[
2.081306219100952
],
[
2.0895533561706543
],
[
2.057516574859619
],
[
2.0789501667022705
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
10,
11,
10,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
6,
23,
23,
24,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
1,
1,
1
] | [
[
0,
3,
4,
43,
5,
6,
6,
7,
8,
8,
47,
9,
9,
10,
36,
11,
11,
12,
42,
13,
15,
17,
18,
45,
45,
19,
20,
20,
21,
22,
49,
49,
23,
23,
24,
25,
26,
27,
28,
29,
3... | [
[
2.1122779846191406
],
[
2.1122779846191406
],
[
2.057516574859619
],
[
2.0789501667022705
],
[
2.1052331924438477
],
[
2.1264119148254395
],
[
2.192246198654175
],
[
2.057516574859619
],
[
2.129166841506958
],
[
1.9602200984954834
],
... | CC(=O)c1cc2c(cc1NC(=O)CN1Cc3ccccc3C1=O)OCO2 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
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,
0
],
[
0,
0,
0
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
57,
57,
3,
3,
4,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
12,
56,
56,
13,
14,
15,
15,
16,
17,
18,
18,
19,
20,
59,
59,
21,
21,
22,
23,
24,
25,
26,
26... | [
[
2.1067044734954834
],
[
2.143779754638672
],
[
1.9596480131149292
],
[
1.9951740503311157
],
[
2.1021318435668945
],
[
2.1067044734954834
],
[
2.0323104858398438
],
[
1.9301748275756836
],
[
1.9596480131149292
],
[
1.88959801197052
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
18,
19,
20,
21,
20,
22,
23,
24,
24,
... | [
[
1,
0,
1
],
[
1,
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,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
4,
4
] | [
[
0,
0,
2,
49,
3,
3,
4,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
48,
48,
13,
16,
51,
51,
17,
18,
19,
20,
21,
22,
22,
22,
23,
26,
26,
53,
25,
25,
25,
50,
27,
27... | [
[
2.1067044734954834
],
[
2.143779754638672
],
[
1.9596480131149292
],
[
1.9951740503311157
],
[
2.1067044734954834
],
[
2.0323104858398438
],
[
1.9301748275756836
],
[
1.9596480131149292
],
[
1.88959801197052
],
[
1.9330801963806152
],
... | C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
3,
8,
8,
9,
9,
10,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
15,
18,
18,
19,
19,
20,
20,
21... | [
[
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
14,
7,
7,
8,
8,
9,
11,
11,
13,
13,
15,
15,
16,
16,
17,
20,
20,
19,
19,
21,
21,
22,
43,
23,
23,
24,
24,
25,
26,
45,
45,
27,
27,
28... | [
[
1.9409061670303345
],
[
1.8905059099197388
],
[
1.9409061670303345
],
[
1.9792314767837524
],
[
1.9428296089172363
],
[
1.8905059099197388
],
[
2.0348777770996094
],
[
2.1238651275634766
],
[
1.9792314767837524
],
[
1.8722065687179565
]... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
3,
8,
8,
9,
9,
10,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
15,
18,
18,
19,
19,
20,
20,
21,
21,
11,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
1,
1,
1,
1
] | [
[
2,
2,
4,
12,
5,
5,
6,
6,
7,
9,
9,
11,
11,
13,
13,
14,
14,
15,
18,
18,
17,
17,
19,
19,
20,
39,
21,
21,
22,
22,
23,
24,
41,
41,
25,
25,
26,
27,
30,
31,
... | [
[
1.9792314767837524
],
[
1.9428296089172363
],
[
2.0348777770996094
],
[
2.1238651275634766
],
[
1.9792314767837524
],
[
1.8722065687179565
],
[
1.964401125907898
],
[
1.9137704372406006
],
[
2.0348777770996094
],
[
1.964401125907898
],
... | COCC(CC(C)C)N=C(O)c1cc2cc(OC)ccc2o1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
17,
19,
16,
20,
20,
2... | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
2,
3,
4,
5,
6,
6,
7,
8,
43,
43,
9,
9,
10,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
18,
42,
42,
19,
20,
21,
21,
22,
22,
23,
24,
45,
45,
25,
25,
26,
2... | [
[
2.1754775047302246
],
[
1.8732380867004395
],
[
2.1754775047302246
],
[
1.944875717163086
],
[
1.8732380867004395
],
[
2.1045613288879395
],
[
2.0738637447357178
],
[
1.944875717163086
],
[
2.092029333114624
],
[
2.0818276405334473
],
... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
14,
16,
17,
18,
17,
19,
16,
20,
20,
21,
10,
4,
20,
12
],
[
1,
0,
... | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
4,
4,
4,
3,
3
] | [
[
0,
3,
4,
35,
35,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
14,
34,
15,
17,
17,
18,
37,
37,
19,
20,
20,
21,
24,
23,
23,
25,
25,
30,
30,
27,
29,
36,
31,
... | [
[
2.1754775047302246
],
[
2.1754775047302246
],
[
2.092029333114624
],
[
2.0818276405334473
],
[
2.121584892272949
],
[
2.1032915115356445
],
[
2.0890085697174072
],
[
2.092029333114624
],
[
2.089324951171875
],
[
2.107271909713745
],
[... | C=CCOc1ccc(Br)cc1C=C1N=C(S)N(C(C)=O)C1=O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
4,
16,
16,
17,
17,
18,
18,
2,
14,
9
],
[
1,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
37,
5,
5,
6,
6,
7,
8,
30,
9,
9,
10,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
18,
18,
39,
39,
19,
19,
22,
21,
21,
23,
23,
24,
25,
26,
26,... | [
[
1.970989465713501
],
[
2.0255126953125
],
[
2.0966055393218994
],
[
1.970989465713501
],
[
2.0720295906066895
],
[
2.0349185466766357
],
[
2.0255126953125
],
[
2.161029577255249
],
[
2.111077308654785
],
[
2.0647804737091064
],
[
... | [
[
0,
1,
2,
3,
3,
4,
7,
8,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
4,
16,
16,
17,
17,
18,
18,
2,
14,
9
],
[
1,
0,
3,
2,
4,
3,
8,
7,
10,
9,
11,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
2,
3,
4,
4,
5,
5,
5,
5,
5,
5,
5,
1,
1,
1
] | [
[
2,
27,
3,
4,
5,
20,
8,
8,
29,
29,
9,
12,
11,
11,
13,
13,
14,
15,
16,
16,
28,
17,
19,
19,
21,
22,
23,
24,
26,
25
],
[
4,
25,
27,
20,
3,
22,
10,
12,
17,
... | [
[
2.0720295906066895
],
[
2.0349185466766357
],
[
2.161029577255249
],
[
2.0647804737091064
],
[
2.0720295906066895
],
[
2.0714945793151855
],
[
2.2398574352264404
],
[
1.9486932754516602
],
[
1.9097315073013306
],
[
2.365079879760742
],
... | COc1cc(CNC(=O)c2c(C)noc2C)ccn1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
4,
6,
4,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
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
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
15,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
6,
7,
12,
12,
9,
9,
9,
11,
11,
11,
13,
13,
13,
14,
69,
15,
15,
16,
17,
18,
19,
20,
20,
21,
22,
66,
23,
23,
24,
24,
25,
26,
... | [
[
1.9095566272735596
],
[
1.905490517616272
],
[
2.02205228805542
],
[
1.9095566272735596
],
[
1.9720194339752197
],
[
1.905490517616272
],
[
1.9720194339752197
],
[
1.8889942169189453
],
[
1.8868486881256104
],
[
1.799276351928711
],
[... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
4,
6,
7,
8,
8,
9,
9,
10,
10,
11,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
15,
22,
22,
23,
23,
24,
25,
... | [
[
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
],
[
1,
0,
0
],
[
1,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
4,
4,
3,
3,
3,
5,
5,
5,
5,
5,
5,
5,
5,
5,
1
] | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
9,
9,
11,
11,
12,
59,
13,
14,
15,
16,
17,
18,
19,
56,
20,
61,
21,
22,
23,
34,
24,
65,
25,
26,
27,
28,
29,
30,
31,
32,
64... | [
[
1.9095566272735596
],
[
1.905490517616272
],
[
2.02205228805542
],
[
1.9095566272735596
],
[
1.9720194339752197
],
[
1.905490517616272
],
[
1.9720194339752197
],
[
1.8889942169189453
],
[
1.8868486881256104
],
[
2.02205228805542
],
[
... | CC(C)CS(=O)(=O)N1CCCC(Nc2nc(N3CCOCC3)ncc2-c2cnc3[nH]ccc3n2)C1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
6,
6,
5,
5,
7,
7,
8,
63,
63,
9,
9,
10,
11,
12,
13,
14,
14,
15,
16,
65,
65,
17,
17,
18,
18,
19,
20,
20,
58,
21,
21,
22,
67,
67,
23,
23,
24,... | [
[
1.9964770078659058
],
[
2.191204309463501
],
[
1.9539058208465576
],
[
1.9964770078659058
],
[
2.070230722427368
],
[
2.153555393218994
],
[
2.191204309463501
],
[
2.1380488872528076
],
[
1.9539058208465576
],
[
2.1380488872528076
],
... | [
[
0,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
17,
26,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
4,
5,
6,
6,
6,
6,
6,
6,
3,
3,
3,
3,
2,
2
] | [
[
4,
51,
51,
5,
6,
7,
8,
9,
10,
10,
11,
12,
53,
53,
13,
13,
14,
15,
46,
16,
55,
55,
17,
18,
19,
20,
20,
21,
22,
57,
57,
23,
23,
24,
25,
26,
27,
38,
28,
59,
... | [
[
2.121424436569214
],
[
2.0635411739349365
],
[
2.3212342262268066
],
[
2.059375047683716
],
[
2.1121339797973633
],
[
2.121424436569214
],
[
2.023604393005371
],
[
2.1121339797973633
],
[
2.206068992614746
],
[
2.18624210357666
],
[
... | COC(=O)c1cccc2oc(-c3ccc4ccc(OCc5ccccc5)cc4c3O)nc12 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
10,
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
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
61,
61,
3,
3,
4,
4,
60,
60,
5,
6,
6,
7,
7,
10,
9,
9,
11,
11,
12,
12,
13,
14,
63,
63,
15,
15,
16,
17,
18,
18,
19,
20,
20,
40,
40,
21,
21,
22,
... | [
[
2.087742328643799
],
[
2.134956121444702
],
[
1.0559086799621582
],
[
1.0354790687561035
],
[
2.124831199645996
],
[
2.087742328643799
],
[
1.0502278804779053
],
[
1.0354790687561035
],
[
2.081099271774292
],
[
2.134956121444702
],
[
... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
10,
21,
22,
23,
23,
24,
24,
25,
25,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
3,
5,
5,
5,
5,
5,
6,
6,
6,
5
] | [
[
0,
0,
2,
49,
3,
3,
4,
48,
48,
5,
8,
51,
9,
10,
11,
12,
13,
32,
14,
55,
15,
16,
17,
18,
18,
19,
20,
59,
59,
21,
21,
22,
22,
23,
26,
25,
25,
27,
27,
28,
... | [
[
2.087742328643799
],
[
2.134956121444702
],
[
1.0559086799621582
],
[
1.0354790687561035
],
[
2.087742328643799
],
[
1.0502278804779053
],
[
1.0354790687561035
],
[
2.134956121444702
],
[
1.0502278804779053
],
[
1.0559086799621582
],
... | CC1CC1C(=O)Nc1snc(-c2ccc3nn(C)cc3c2)c1-c1cccc(C2CC2)n1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
4,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
19,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
6,
6,
5,
5,
7,
7,
8,
18,
9,
9,
10,
11,
12,
12,
13,
15,
15,
17,
17,
19,
19,
20,
20,
20,
21,
24,
44,
23,
23,
23,
25,
25,
25,
26,
27,
28,
29,... | [
[
1.9875118732452393
],
[
2.173790693283081
],
[
1.9472103118896484
],
[
1.9875118732452393
],
[
1.900660514831543
],
[
1.9530696868896484
],
[
2.173790693283081
],
[
2.1612634658813477
],
[
1.9472103118896484
],
[
2.1612634658813477
],
... | [
[
0,
1,
2,
3,
2,
4,
4,
5,
7,
8,
7,
9,
4,
10,
10,
11,
11,
12,
11,
13,
14,
15,
16,
17,
17,
18,
17,
19,
19,
20,
19,
21,
19,
22,
11,
23,
25,
26,
26,
27,
28,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
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,
1,
1,
1,
1,
2,
3,
3,
3,
1,
1,
1,
1,
4,
4,
5,
5,
5,
5,
5,
5,
5,
1,
6,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
7,
7,
7,
7,
7
] | [
[
4,
4,
3,
5,
12,
7,
7,
9,
11,
13,
13,
14,
14,
14,
15,
17,
17,
17,
19,
19,
19,
22,
22,
26,
26,
26,
25,
25,
27,
27,
29,
29,
29,
31,
31,
31,
33,
33,
33,
35,
... | [
[
1.900660514831543
],
[
1.9530696868896484
],
[
2.1612634658813477
],
[
2.1612634658813477
],
[
2.0296497344970703
],
[
1.900660514831543
],
[
1.9279975891113281
],
[
2.1713104248046875
],
[
2.1713104248046875
],
[
1.9530696868896484
],
... | COC(=O)C(COC(C)=O)NP(=O)(OCCSC(=O)C(C)(C)C)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-] |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
8,
10,
10,
11,
11,
12,
11,
13,
10,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
2,
3,
4,
5,
6,
7,
8,
8,
9,
10,
10,
87,
87,
11,
11,
14,
14,
13,
13,
15,
15,
18,
18,
17,
17,
19,
19,
20,
20,
26,
26,
21,
21,
23,
23,
25,
25,
27,
27,
... | [
[
2.1705379486083984
],
[
1.8820406198501587
],
[
2.1705379486083984
],
[
2.1562716960906982
],
[
1.8820406198501587
],
[
2.2639145851135254
],
[
2.1562716960906982
],
[
2.04254150390625
],
[
2.173849105834961
],
[
2.2639145851135254
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
8,
10,
10,
11,
11,
12,
11,
13,
10,
14,
14,
15,
15,
16,
16,
17,
16,
18,
19,
20,
20,
21,
20,
22,
22,
... | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
2,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1
] | [
[
0,
3,
4,
6,
6,
7,
8,
8,
81,
81,
9,
9,
12,
12,
11,
11,
13,
13,
16,
16,
15,
15,
17,
17,
18,
18,
24,
24,
19,
19,
21,
21,
23,
23,
25,
25,
26,
83,
83,
27,
... | [
[
2.1705379486083984
],
[
2.1705379486083984
],
[
2.2639145851135254
],
[
2.04254150390625
],
[
2.173849105834961
],
[
2.2639145851135254
],
[
2.188932418823242
],
[
2.0211102962493896
],
[
2.051650047302246
],
[
2.1568894386291504
],
[... | C=CCNC=C1C(=O)C(O)=C(C(C)C)c2cc(C)c(-c3c(C)cc4c(c3O)C(=CNCC=C)C(=O)C(O)=C4C(C)C)c(O)c21 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
1,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
16,
16,
3,
3,
4,
5,
6,
6,
7,
8,
45,
9,
9,
10,
11,
12,
13,
14,
44,
44,
15,
17,
17,
18,
47,
19,
19,
20,
21,
22,
22,
23,
24,
42,
25,
25,
26,
27,... | [
[
2.1392247676849365
],
[
2.156545400619507
],
[
2.150458574295044
],
[
2.286621332168579
],
[
2.0866024494171143
],
[
2.1392247676849365
],
[
1.9873600006103516
],
[
1.9761513471603394
],
[
2.150458574295044
],
[
2.003451347351074
],
[... | [
[
0,
1,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
21,
12,
22,
8,
4,
22,
9,
21,
15
],
[
1,
0,
5,
4,
... | [
[
1,
0,
1
],
[
1,
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,
0
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
5,
6,
7,
7,
7,
7,
7,
7,
7,
4
] | [
[
2,
31,
3,
4,
5,
6,
7,
8,
30,
9,
10,
33,
11,
12,
13,
14,
15,
28,
16,
35,
17,
18,
19,
20,
20,
21,
24,
23,
23,
25,
25,
26,
34,
27,
32,
29
],
[
4,
9,
31,
... | [
[
1.7730027437210083
],
[
1.8919825553894043
],
[
1.8497791290283203
],
[
1.7775602340698242
],
[
1.7730027437210083
],
[
1.8665260076522827
],
[
1.7775602340698242
],
[
1.8919825553894043
],
[
1.8497791290283203
],
[
1.8665260076522827
]... | O=C(NCC1CCCO1)c1ccc(COc2ccc(F)cc2)o1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
12,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
6,
6,
5,
5,
7,
7,
8,
56,
56,
56,
9,
9,
10,
10,
11,
14,
14,
13,
13,
15,
15,
16,
65,
17,
17,
18,
19,
20,
20,
21,
22,
22,
52,
23,
23,
24,
24,... | [
[
1.992903709411621
],
[
2.1735122203826904
],
[
1.9314706325531006
],
[
1.992903709411621
],
[
1.9467781782150269
],
[
1.8484137058258057
],
[
2.1735122203826904
],
[
2.1780803203582764
],
[
1.9314706325531006
],
[
2.1780803203582764
],
... | [
[
0,
1,
2,
3,
2,
4,
6,
7,
8,
9,
9,
10,
10,
11,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
23,
25,
25,
26,
11,
27,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
2,
3,
3,
4,
4,
4,
4,
5,
6,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
4,
4,
1,
1,
1,
1
] | [
[
4,
3,
5,
42,
42,
42,
8,
51,
9,
10,
11,
12,
13,
38,
14,
53,
15,
16,
17,
18,
18,
19,
22,
21,
21,
23,
23,
24,
52,
25,
26,
55,
27,
28,
29,
30,
30,
31,
34,
33,... | [
[
1.8484137058258057
],
[
2.1780803203582764
],
[
2.1780803203582764
],
[
1.9604605436325073
],
[
1.9691226482391357
],
[
1.9281857013702393
],
[
1.962531328201294
],
[
1.9643170833587646
],
[
2.0089404582977295
],
[
1.9684381484985352
],... | COC(=O)C(OC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1)C(F)(F)F |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
1,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
14,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
16,
16,
3,
3,
4,
47,
5,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
46,
46,
15,
17,
17,
18,
49,
49,
19,
19,
20,
21,
22,
22,
23,
24,
51,
51,
... | [
[
2.032386541366577
],
[
2.2102956771850586
],
[
2.0987372398376465
],
[
2.0750231742858887
],
[
2.2063872814178467
],
[
2.1866166591644287
],
[
2.032386541366577
],
[
2.0402894020080566
],
[
2.08383846282959
],
[
2.0847580432891846
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
14,
21,
21,
22,
22,
23,
8,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
2,
2,
2
] | [
[
2,
41,
3,
4,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
40,
13,
14,
43,
43,
15,
16,
17,
18,
18,
19,
20,
45,
45,
21,
21,
22,
23,
34,
24,
47,
25,
26,
27,
28,
29,
... | [
[
2.08383846282959
],
[
2.0847580432891846
],
[
2.1086530685424805
],
[
2.086650848388672
],
[
2.08383846282959
],
[
2.0832245349884033
],
[
2.1158761978149414
],
[
2.086650848388672
],
[
2.0861737728118896
],
[
2.0832245349884033
],
[
... | O=C(c1ccc(F)cc1)N1CCc2cc(-c3cccnc3)ccc21 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
8,
17,
17,
18,
17,
19,
17,
20,
20,
21... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
59,
59,
3,
3,
4,
63,
63,
5,
5,
6,
7,
8,
9,
10,
11,
12,
12,
62,
62,
13,
14,
14,
15,
15,
16,
32,
32,
32,
17,
17,
18,
18,
19,
20,
65,
65,
21,... | [
[
2.095529079437256
],
[
2.1285507678985596
],
[
2.0772008895874023
],
[
2.1158154010772705
],
[
2.096221685409546
],
[
2.089780330657959
],
[
2.095529079437256
],
[
2.0590741634368896
],
[
2.0989573001861572
],
[
2.0881123542785645
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
8,
17,
17,
18,
17,
19,
17,
20,
21,
22,
24,
25,
25,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
0,
0,
0,
0,
3,
3,
4,
5,
5,
5,
5,
5,
5
] | [
[
0,
0,
2,
2,
49,
3,
3,
4,
53,
53,
5,
5,
6,
7,
8,
9,
10,
11,
12,
12,
52,
52,
13,
14,
15,
15,
28,
28,
28,
16,
55,
55,
17,
18,
19,
20,
21,
22,
23,
24,
24,... | [
[
2.095529079437256
],
[
2.1285507678985596
],
[
2.0772008895874023
],
[
2.1158154010772705
],
[
2.096221685409546
],
[
2.095529079437256
],
[
2.0590741634368896
],
[
2.0989573001861572
],
[
2.0881123542785645
],
[
2.1230335235595703
],
... | O=C1c2ccccc2N(Cc2ccccc2Cl)S(=O)(=O)N1COCc1ccccc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
6,
8,
6,
9,
2,
10,
10,
11,
11,
12,
11,
13,
13,
14,
13,
15,
15,
16,
16,
17,
16,
18,
13,
19,
19,
20,
20,
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
18,
18,
5,
5,
6,
6,
7,
10,
10,
10,
9,
9,
11,
11,
13,
13,
13,
15,
15,
15,
17,
17,
17,
19,
19,
20,
20,
71,
71,
21,
21,
24,
24,
24,
23,
23... | [
[
2.0023088455200195
],
[
1.9250192642211914
],
[
2.0312557220458984
],
[
2.0023088455200195
],
[
1.9435077905654907
],
[
2.088108539581299
],
[
2.035947561264038
],
[
1.9250192642211914
],
[
1.911555528640747
],
[
1.9592074155807495
],
... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
6,
7,
6,
8,
6,
9,
10,
11,
11,
12,
11,
13,
13,
14,
15,
16,
16,
17,
16,
18,
13,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
... | [
[
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,
0,
0,
0,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
3,
3,
5,
5,
5,
5,
5,
5,
5,
3,
6,
6,
6,
6,
6,
6,
6
] | [
[
0,
2,
3,
5,
9,
9,
11,
11,
13,
13,
14,
14,
59,
15,
18,
18,
17,
17,
19,
19,
28,
21,
21,
22,
22,
25,
25,
27,
27,
29,
29,
30,
31,
44,
32,
63,
33,
34,
35,
36,
... | [
[
2.0023088455200195
],
[
1.9250192642211914
],
[
2.0023088455200195
],
[
1.9250192642211914
],
[
1.907299280166626
],
[
1.8805292844772339
],
[
1.907299280166626
],
[
2.112837314605713
],
[
1.8805292844772339
],
[
2.112837314605713
],
... | CCC(CN(C)S(C)(=O)=O)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
13,
16,
11,
17,
17,
18,
4,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
63,
63,
3,
3,
4,
5,
6,
6,
7,
8,
8,
36,
9,
9,
12,
11,
11,
13,
13,
14,
14,
15,
16,
67,
17,
17,
18,
19,
20,
20,
21,
22,
32,
23,
23,
24,
24,
24,
... | [
[
2.0605132579803467
],
[
2.1383166313171387
],
[
2.1088812351226807
],
[
2.0779976844787598
],
[
2.0752687454223633
],
[
2.0605132579803467
],
[
2.0843305587768555
],
[
2.094714641571045
],
[
2.1088812351226807
],
[
2.0669333934783936
],... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
13,
15,
13,
16,
11,
17,
17,
18,
4,
19,
19,
20,
22,
23,
22,
24,
25,
26,
26,
27,
27,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
3,
3,
0,
0,
5,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7
] | [
[
0,
0,
2,
49,
3,
3,
4,
5,
6,
7,
28,
10,
53,
11,
12,
13,
14,
15,
24,
16,
16,
16,
19,
19,
19,
21,
21,
21,
23,
23,
23,
25,
26,
52,
27,
29,
30,
48,
48,
31,
... | [
[
2.0605132579803467
],
[
2.1383166313171387
],
[
2.1088812351226807
],
[
2.0779976844787598
],
[
2.0605132579803467
],
[
2.0843305587768555
],
[
2.094714641571045
],
[
2.1088812351226807
],
[
2.0862765312194824
],
[
2.094714641571045
],
... | Cc1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1NC(=O)C=Cc1cncnc1 |
[
[
0,
1,
1,
2,
2,
3,
1,
4,
4,
5,
5,
6,
5,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
2,
0,
0
],
[
2,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
2,
5,
0,
0,
0,
0,
0
],
[
6,
0,
1,
5,
0,
0,
0,
0,
0
],
[
6,
0,
2,
5,
... | [
[
0,
0,
2,
6,
3,
3,
5,
7,
7,
8,
8,
9,
12,
12,
11,
11,
13,
13,
16,
15,
15,
17,
17,
18,
18,
19,
20,
69,
69,
21,
21,
22,
22,
23,
26,
25,
25,
27,
27,
28,
29... | [
[
1.9251664876937866
],
[
1.8807580471038818
],
[
3.09028959274292
],
[
2.1134727001190186
],
[
1.9251664876937866
],
[
1.9018136262893677
],
[
3.09028959274292
],
[
1.8807580471038818
],
[
1.9018136262893677
],
[
2.043833017349243
],
[... | [
[
0,
1,
1,
2,
2,
3,
1,
4,
4,
5,
5,
6,
5,
7,
7,
8,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
2,
0,
0
],
[
2,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
[
0,
0,
2,
6,
3,
3,
5,
7,
7,
8,
8,
9,
12,
11,
11,
13,
13,
15,
16,
61,
17,
18,
18,
19,
22,
21,
21,
23,
23,
24,
25,
26,
60,
27,
28,
63,
63,
29,
30,
31,
32... | [
[
1.9251664876937866
],
[
1.8807580471038818
],
[
3.09028959274292
],
[
2.1134727001190186
],
[
1.9251664876937866
],
[
1.9018136262893677
],
[
3.09028959274292
],
[
1.8807580471038818
],
[
1.9018136262893677
],
[
2.043833017349243
],
[... | CC(C#N)N=C(O)C(C)Oc1cc(F)ccc1Nc1ncnc2cc(N=S3(=O)CCC3)cc(F)c12 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
... | [
[
0,
2,
2,
3,
6,
5,
5,
7,
7,
8,
8,
9,
10,
63,
11,
11,
12,
13,
14,
15,
16,
16,
17,
18,
60,
19,
19,
20,
21,
22,
22,
23,
24,
65,
65,
25,
25,
26,
26,
27,
28... | [
[
2.1911072731018066
],
[
2.0600008964538574
],
[
1.9936189651489258
],
[
2.1911072731018066
],
[
2.2227511405944824
],
[
2.0600008964538574
],
[
2.2284815311431885
],
[
1.9936189651489258
],
[
2.2284815311431885
],
[
2.165891170501709
],... | [
[
0,
1,
1,
2,
2,
3,
5,
6,
6,
7,
7,
8,
8,
9,
12,
13,
13,
14,
16,
17,
17,
18,
18,
19,
20,
21,
20,
22,
20,
23,
24,
25,
19,
26,
14,
27,
27,
28,
28,
29,
29,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
3,
4,
5,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
8,
9,
9,
7,
5,
5,
5,
5,
2
] | [
[
0,
2,
3,
5,
6,
45,
7,
8,
9,
10,
11,
12,
13,
42,
14,
47,
47,
15,
16,
17,
34,
18,
49,
19,
20,
21,
22,
23,
32,
25,
25,
27,
27,
29,
29,
48,
33,
35,
36,
37,
... | [
[
2.1911072731018066
],
[
2.0600008964538574
],
[
2.1911072731018066
],
[
2.0600008964538574
],
[
2.105776071548462
],
[
2.113530397415161
],
[
2.0730645656585693
],
[
2.098634719848633
],
[
2.105776071548462
],
[
2.0953333377838135
],
... | C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(C(C)(C)COC)c3)ncc2Cl)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
4,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
2,
12,
7,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
39,
39,
5,
5,
6,
6,
7,
8,
24,
9,
9,
10,
11,
12,
12,
13,
14,
41,
15,
15,
16,
17,
18,
19,
20,
21,
22,
40,
40,
23,
25,
25,
26,
26,
27,
28,... | [
[
1.997241497039795
],
[
2.0749454498291016
],
[
2.0812759399414062
],
[
1.997241497039795
],
[
2.0610904693603516
],
[
2.0096981525421143
],
[
2.1878952980041504
],
[
2.0749454498291016
],
[
2.126704216003418
],
[
2.0982413291931152
],
... | [
[
0,
1,
2,
3,
3,
4,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
4,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
2,
12,
7,
19,
14
],
[
1,
0,
3,
2,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
2,
3,
4,
4,
4,
4,
4,
4,
1,
1,
1,
1,
1,
1,
1
] | [
[
2,
31,
31,
3,
4,
5,
16,
6,
33,
7,
8,
9,
10,
11,
12,
13,
14,
32,
15,
17,
18,
18,
19,
20,
35,
35,
21,
21,
22,
23,
24,
25,
26,
27,
28,
28,
30,
34,
34,
29
]... | [
[
2.0610904693603516
],
[
2.0096981525421143
],
[
2.1878952980041504
],
[
2.126704216003418
],
[
2.1696722507476807
],
[
2.0610904693603516
],
[
2.0556881427764893
],
[
2.101996421813965
],
[
2.104102849960327
],
[
2.0753884315490723
],
... | CNc1nc(NCc2ccccc2)nc2ccccc12 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
14,
16,
14,
17,
12,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
6,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
6,
0,
2,
5,
... | [
[
0,
0,
2,
51,
51,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
10,
55,
55,
50,
50,
11,
11,
12,
13,
13,
14,
15,
16,
16,
54,
54,
17,
18,
18,
19,
19,
20,
53,
21,
21,
22... | [
[
2.060316324234009
],
[
2.153801202774048
],
[
2.0664114952087402
],
[
2.034944534301758
],
[
2.31715989112854
],
[
2.060316324234009
],
[
2.068962812423706
],
[
2.2394087314605713
],
[
2.0664114952087402
],
[
1.9347655773162842
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
14,
14,
15,
14,
16,
14,
17,
12,
18,
20,
21,
21,
22,
21,
23,
21,
24,
18,
... | [
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
2,
2,
2,
2,
2,
1,
3,
4,
4,
4,
4,
4,
1
] | [
[
0,
0,
2,
43,
43,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
10,
47,
42,
42,
11,
11,
12,
13,
13,
14,
15,
16,
46,
46,
17,
18,
45,
19,
20,
21,
30,
22,
22,
22,
25,
25... | [
[
2.060316324234009
],
[
2.153801202774048
],
[
2.0664114952087402
],
[
2.034944534301758
],
[
2.31715989112854
],
[
2.060316324234009
],
[
2.068962812423706
],
[
2.2394087314605713
],
[
2.0664114952087402
],
[
1.9347655773162842
],
[
... | Nc1ncnc2c1ncn2C1CC(OP(=O)(O)O)C(COP(=O)(O)O)S1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
10,
19,
19,
20,
19,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
... | [
[
0,
2,
3,
4,
4,
5,
8,
8,
7,
7,
9,
9,
10,
47,
47,
11,
11,
12,
12,
13,
14,
49,
49,
15,
15,
16,
17,
18,
18,
19,
20,
36,
36,
21,
21,
22,
23,
24,
24,
25,
26... | [
[
1.92294180393219
],
[
2.0291435718536377
],
[
1.92294180393219
],
[
2.1546478271484375
],
[
1.947630524635315
],
[
2.0291435718536377
],
[
2.10831880569458
],
[
2.231616973876953
],
[
2.1546478271484375
],
[
2.1808671951293945
],
[
... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
10,
19,
19,
20,
19,
21,
21,
22,
22,
23,
22,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | [
[
4,
41,
41,
5,
6,
6,
7,
8,
43,
43,
9,
9,
10,
11,
12,
12,
13,
14,
30,
30,
15,
15,
16,
17,
18,
18,
19,
20,
45,
21,
21,
22,
23,
24,
25,
26,
27,
28,
44,
44,
... | [
[
1.623517394065857
],
[
1.9386193752288818
],
[
2.174257755279541
],
[
1.943172812461853
],
[
2.1091151237487793
],
[
1.9550880193710327
],
[
1.623517394065857
],
[
1.9909666776657104
],
[
2.0538530349731445
],
[
1.963449239730835
],
[... | CCOC(=O)c1sc2ncn(N=Cc3cccnc3)c(=O)c2c1C |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
17,
20,
20,
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
22,
23,
26,
25,
25,
27,
27,
28,
28,
29,
30,
47,
47,
31,
31,
32,
32,
33,
... | [
[
1.943313717842102
],
[
1.9795715808868408
],
[
1.943313717842102
],
[
1.978948712348938
],
[
1.9795715808868408
],
[
1.9388275146484375
],
[
1.978948712348938
],
[
1.9822890758514404
],
[
1.9388275146484375
],
[
1.9765803813934326
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
15,
16,
16,
17,
18,
19,
17,
20,
20,
21,
20,
22,
22,
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
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
2,
2,
1,
1,
1,
1
] | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
22,
23,
25,
25,
27,
27,
28,
43,
43,
29,
30,
31,
34,
34,
35,
38,
38,
37,
... | [
[
1.943313717842102
],
[
1.9795715808868408
],
[
1.943313717842102
],
[
1.978948712348938
],
[
1.9795715808868408
],
[
1.9388275146484375
],
[
1.978948712348938
],
[
1.9822890758514404
],
[
1.9388275146484375
],
[
1.9765803813934326
],
... | CCCCCCCCCCCC[S+]([O-])CC1NC(CO)C(O)C1O |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
11,
13,
13,
14,
14,
15,
6,
16,
16,
17,
17,
18,
18,
19,
19,
20,
17,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
8,
41,
41,
9,
9,
10,
10,
11,
12,
12,
30,
13,
13,
14,
43,
43,
15,
15,
16,
16,
17,
20,
20,
19,
19,
21,
21,
24,
23,
23,
25,... | [
[
1.9916739463806152
],
[
2.1891160011291504
],
[
2.23614501953125
],
[
1.9916739463806152
],
[
2.102368116378784
],
[
2.1891160011291504
],
[
2.102368116378784
],
[
1.9517247676849365
],
[
1.9486041069030762
],
[
2.23614501953125
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
11,
13,
13,
14,
14,
15,
6,
16,
16,
17,
17,
18,
18,
19,
19,
20,
17,
4,
14,
7
],
[
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
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1,
1
] | [
[
0,
3,
4,
4,
6,
37,
37,
7,
7,
8,
9,
26,
10,
39,
39,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
20,
19,
19,
21,
21,
22,
22,
38,
23,
25,
25,
27,
28,
28,
36,
... | [
[
1.9916739463806152
],
[
1.9916739463806152
],
[
1.9517247676849365
],
[
1.9486041069030762
],
[
1.7695643901824951
],
[
1.8261851072311401
],
[
1.948107123374939
],
[
1.9517247676849365
],
[
1.77725088596344
],
[
1.8486109972000122
],
... | CC(C)=CC1CC(n2cc(C)c(=O)[nH]c2=O)ON1CCO |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
... | [
[
0,
2,
3,
4,
4,
5,
8,
7,
7,
9,
9,
10,
11,
12,
13,
14,
15,
16,
16,
17,
18,
65,
65,
19,
19,
20,
20,
21,
22,
67,
67,
23,
23,
24,
25,
26,
27,
28,
28,
29,
3... | [
[
2.1341965198516846
],
[
2.155524969100952
],
[
2.1341965198516846
],
[
2.173585891723633
],
[
1.9553004503250122
],
[
2.155524969100952
],
[
2.113772392272949
],
[
2.173585891723633
],
[
2.154188394546509
],
[
1.9553004503250122
],
[
... | [
[
0,
1,
1,
2,
3,
4,
6,
7,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
17,
18,
18,
19,
19,
20,
20,
21,
20,
22,
22,
23,
23,
24,
15,
25,
25,
26,
26,
27,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
2,
3,
3,
4,
5,
5,
5,
5,
5,
5,
5,
6,
7,
7,
7,
7,
7,
7,
7,
7,
5,
5,
5,
8,
9,
9,
9,
9
] | [
[
0,
3,
8,
47,
9,
10,
10,
11,
12,
49,
49,
13,
13,
14,
15,
16,
17,
18,
19,
34,
34,
20,
51,
51,
21,
22,
23,
24,
24,
25,
28,
27,
27,
29,
29,
30,
30,
50,
31,
33... | [
[
2.1341965198516846
],
[
2.1341965198516846
],
[
2.124545097351074
],
[
2.061948537826538
],
[
2.1007156372070312
],
[
2.0631203651428223
],
[
2.073209047317505
],
[
2.124545097351074
],
[
2.0372731685638428
],
[
2.0034101009368896
],
... | C=CNC(=O)NCCOc1cc2ncnc(Nc3ccc(Br)cc3F)c2cc1NC(=O)C=C |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
8,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
16,
11
],
[
1... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
6,
5,
5,
7,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
14,
15,
18,
17,
17,
19,
19,
20,
20,
21,
22,
39,
39,
23,
23,
24,
25,
26,
27,
28,
29,
30,
30... | [
[
1.9921247959136963
],
[
2.1800777912139893
],
[
1.9120888710021973
],
[
1.9921247959136963
],
[
1.9564772844314575
],
[
2.1800777912139893
],
[
2.190943956375122
],
[
1.9120888710021973
],
[
2.190943956375122
],
[
1.8722805976867676
],
... | [
[
0,
1,
2,
3,
2,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
8,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
17,
19,
16,
11
],
[
1,
0,
3,
2,
4,
2,
5,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
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,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
3,
3,
3
] | [
[
4,
3,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
12,
13,
15,
15,
17,
17,
18,
33,
19,
20,
21,
22,
23,
24,
25,
26,
32,
27,
29,
31
],
[
6,
4,
2,
8,
10,
5,
12,
7,
... | [
[
1.9564772844314575
],
[
2.190943956375122
],
[
2.190943956375122
],
[
1.8722805976867676
],
[
1.9618698358535767
],
[
1.9564772844314575
],
[
1.9538459777832031
],
[
1.8722805976867676
],
[
1.9112931489944458
],
[
1.9618698358535767
],
... | COC(=O)CC(O)CC(O)Cc1ccncc1C(N)=O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
1,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
12,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
11,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
16,
16,
3,
3,
4,
5,
6,
6,
7,
8,
45,
9,
9,
10,
11,
12,
13,
14,
44,
44,
15,
17,
17,
18,
47,
19,
19,
20,
20,
21,
22,
22,
22,
40,
23,
23,
28,
28,... | [
[
2.155874252319336
],
[
2.1202638149261475
],
[
2.124882221221924
],
[
2.3151752948760986
],
[
2.108363389968872
],
[
2.155874252319336
],
[
2.0070059299468994
],
[
1.98090398311615
],
[
2.124882221221924
],
[
2.0030596256256104
],
[
... | [
[
0,
1,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
11,
21,
21,
22,
8,
4,
22,
9,
20,
15
],
[
... | [
[
1,
0,
1
],
[
1,
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,
0
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
4,
4
] | [
[
2,
35,
3,
4,
5,
6,
7,
8,
34,
9,
10,
37,
11,
12,
12,
13,
14,
14,
30,
15,
15,
17,
17,
19,
19,
20,
39,
21,
22,
23,
24,
25,
26,
27,
28,
38,
29,
31,
31,
32,
... | [
[
1.7725729942321777
],
[
1.895660161972046
],
[
1.8540582656860352
],
[
1.777876853942871
],
[
1.7725729942321777
],
[
1.8632159233093262
],
[
1.777876853942871
],
[
1.895660161972046
],
[
1.8540582656860352
],
[
1.8632159233093262
],
... | O=C(NCC1CCCO1)c1cc(S(=O)(=O)N2CCCCC2)c[nH]1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
7,
8,
9,
10,
10,
11,
14,
14,
13,
13,
15,
15,
16,
69,
17,
17,
18,
19,
20,
20,
21,
22,
22,
75,
75,
23,
23,
24,
26,
68,
68,
25,
2... | [
[
2.1031124591827393
],
[
2.2232792377471924
],
[
1.9270806312561035
],
[
2.1031124591827393
],
[
1.9564450979232788
],
[
2.2232792377471924
],
[
1.9564450979232788
],
[
1.9596043825149536
],
[
1.9270806312561035
],
[
2.117311954498291
],... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
22,
24,
24,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
3,
3,
5,
5,
5,
5,
5
] | [
[
0,
0,
4,
3,
3,
5,
5,
7,
10,
59,
11,
12,
13,
14,
14,
15,
16,
16,
65,
65,
17,
17,
18,
20,
58,
19,
19,
21,
21,
22,
23,
24,
24,
64,
64,
25,
26,
26,
27,
27,
... | [
[
2.1031124591827393
],
[
2.2232792377471924
],
[
1.9270806312561035
],
[
2.1031124591827393
],
[
1.9564450979232788
],
[
2.2232792377471924
],
[
1.9564450979232788
],
[
1.9270806312561035
],
[
2.106273889541626
],
[
2.069485664367676
],
... | O=C(O)CCNC(=O)c1ccc2c(c1)CCC2n1nc(-c2cc(Cl)cc(Cl)c2)cc1-c1cccs1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
5,
7,
7,
8,
7,
9,
9,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
6,
5,
5,
7,
7,
8,
8,
9,
12,
12,
11,
11,
13,
13,
16,
15,
15,
17,
17,
18,
18,
18,
19,
22,
22,
59,
59,
21,
21,
21,
23,
23,
23,
26,
25,
25,
27... | [
[
1.985294222831726
],
[
1.9455604553222656
],
[
1.9003827571868896
],
[
1.985294222831726
],
[
2.027028799057007
],
[
1.9455604553222656
],
[
1.9505956172943115
],
[
1.9003827571868896
],
[
1.9505956172943115
],
[
1.9838974475860596
],
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
5,
7,
7,
8,
10,
11,
10,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
21,
21,
22,
22,
... | [
[
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,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2
] | [
[
0,
2,
2,
3,
6,
5,
5,
7,
7,
8,
8,
9,
12,
11,
11,
13,
13,
15,
18,
18,
55,
55,
17,
17,
19,
19,
22,
21,
21,
23,
23,
24,
24,
25,
26,
57,
57,
27,
27,
28,
28... | [
[
1.985294222831726
],
[
1.9455604553222656
],
[
1.9003827571868896
],
[
1.985294222831726
],
[
2.027028799057007
],
[
1.9455604553222656
],
[
1.9505956172943115
],
[
1.9003827571868896
],
[
1.9505956172943115
],
[
1.9838974475860596
],
... | CCC(C)CC(C)C(=O)OC1(C)C(=O)Cc2cc(O)c3c(c2C1=O)CC(O)CC3C |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
15,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
55,
5,
5,
6,
7,
8,
8,
9,
10,
50,
11,
11,
12,
13,
14,
14,
15,
18,
17,
17,
19,
19,
20,
20,
21,
22,
57,
23,
23,
24,
25,
26,
26,
27,
28,
28... | [
[
2.0379080772399902
],
[
2.00238037109375
],
[
2.200883626937866
],
[
2.0379080772399902
],
[
2.107538938522339
],
[
2.0979204177856445
],
[
2.00238037109375
],
[
2.07989239692688
],
[
2.0995192527770996
],
[
2.107538938522339
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
14,
24,
24,
25,
5,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
4,
4,
1,
1
] | [
[
2,
45,
3,
4,
5,
6,
7,
40,
8,
10,
11,
13,
14,
47,
15,
16,
17,
18,
18,
19,
20,
20,
36,
21,
21,
23,
23,
25,
25,
26,
49,
27,
28,
29,
30,
31,
32,
33,
34,
48,
... | [
[
2.107538938522339
],
[
2.0979204177856445
],
[
2.07989239692688
],
[
2.0995192527770996
],
[
2.107538938522339
],
[
2.0737075805664062
],
[
2.0995192527770996
],
[
2.1077332496643066
],
[
1.9710650444030762
],
[
2.1268954277038574
],
... | COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
... | [
[
0,
2,
3,
4,
4,
5,
8,
7,
7,
9,
9,
10,
10,
11,
12,
79,
13,
13,
14,
14,
15,
16,
64,
17,
17,
18,
18,
19,
22,
21,
21,
23,
23,
24,
24,
25,
26,
81,
27,
27,
2... | [
[
1.9637538194656372
],
[
2.0410611629486084
],
[
1.9637538194656372
],
[
1.980584979057312
],
[
2.275240659713745
],
[
2.0410611629486084
],
[
2.067148208618164
],
[
1.980584979057312
],
[
2.027193069458008
],
[
2.275240659713745
],
[
... | [
[
0,
1,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
2,
2,
2,
1,
1,
5,
5,
5,
5,
1
] | [
[
2,
2,
6,
5,
5,
7,
7,
8,
8,
9,
10,
69,
11,
11,
12,
13,
56,
14,
14,
18,
17,
17,
19,
19,
20,
20,
21,
22,
71,
23,
23,
24,
25,
26,
27,
50,
50,
28,
73,
29,
... | [
[
1.980584979057312
],
[
2.275240659713745
],
[
2.067148208618164
],
[
1.980584979057312
],
[
2.027193069458008
],
[
2.275240659713745
],
[
2.027193069458008
],
[
2.0940709114074707
],
[
2.1011266708374023
],
[
2.067148208618164
],
[
... | COCC(O)=Nc1cc(NC(O)=Nc2ccc(Oc3ccnc(N=C(O)C4CC4)c3)c(F)c2)cc(C(F)(F)F)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
8,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
51,
3,
3,
4,
5,
6,
6,
7,
8,
48,
9,
9,
10,
11,
12,
12,
13,
14,
14,
53,
53,
15,
15,
16,
16,
24,
17,
17,
18,
55,
19,
19,
20,
21,
22,
54,
54,
23,... | [
[
2.216719150543213
],
[
2.085662603378296
],
[
1.8497692346572876
],
[
1.8164186477661133
],
[
2.216719150543213
],
[
1.9807391166687012
],
[
1.8349062204360962
],
[
1.8497692346572876
],
[
2.2192888259887695
],
[
1.9428328275680542
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
7,
8,
9,
10,
10,
11,
11,
12,
8,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
21,
22,
15,
23,
23,
24,
4,
25,
25,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
1,
2,
3,
3,
4,
4,
4,
4,
3,
3,
3,
5,
5,
5,
5,
5,
5,
5,
3,
3,
0
] | [
[
0,
0,
2,
41,
3,
3,
4,
5,
6,
7,
38,
8,
43,
43,
9,
16,
10,
45,
11,
12,
13,
14,
44,
15,
17,
18,
19,
20,
21,
34,
34,
22,
47,
23,
24,
25,
26,
26,
27,
30,
2... | [
[
2.216719150543213
],
[
2.085662603378296
],
[
1.8497692346572876
],
[
1.8164186477661133
],
[
2.216719150543213
],
[
1.9807391166687012
],
[
1.8349062204360962
],
[
1.8497692346572876
],
[
1.9428328275680542
],
[
1.8349062204360962
],
... | Cn1ccc(COc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)n1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
6,
13,
13,
14,
14,
15,
15,
16,
15,
4,
12,
7
],
[
1,
0,
2,
1,
3,
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
5,
6,
6,
7,
8,
33,
33,
9,
9,
10,
10,
11,
12,
12,
24,
13,
13,
14,
35,
15,
15,
16,
17,
18,
19,
20,
21,
22,
34,
34,
23,
25,
25,
26,
27,
28,
2... | [
[
1.9459642171859741
],
[
1.9378278255462646
],
[
1.9459642171859741
],
[
2.0169992446899414
],
[
1.9378278255462646
],
[
1.9451324939727783
],
[
1.9985954761505127
],
[
2.0169992446899414
],
[
1.9141696691513062
],
[
1.9241960048675537
]... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
6,
13,
13,
14,
14,
15,
15,
16,
15,
4,
12,
7
],
[
1,
0,
2,
1,
3,
2,
5,
4,
6,
5... | [
[
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,
1
],... | [
0,
0,
0,
0,
1,
1,
1,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1
] | [
[
0,
2,
3,
5,
6,
29,
29,
7,
8,
9,
20,
10,
31,
11,
12,
13,
14,
15,
16,
17,
18,
30,
19,
21,
22,
23,
24,
24,
28,
25,
27,
27
],
[
2,
4,
1,
3,
8,
25,
26,
29,... | [
[
1.9459642171859741
],
[
1.9378278255462646
],
[
1.9459642171859741
],
[
1.9378278255462646
],
[
1.9141696691513062
],
[
1.9241960048675537
],
[
1.9446465969085693
],
[
1.9085309505462646
],
[
1.9864453077316284
],
[
1.9141696691513062
]... | CCCCC1CN(c2ccccc2)CCC1N |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
9,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
6,
0,
3,
5,
1,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
7,
0,
1,
5,
... | [
[
0,
0,
2,
53,
3,
3,
4,
4,
5,
8,
8,
7,
7,
9,
9,
10,
46,
46,
11,
11,
12,
12,
13,
14,
55,
55,
15,
15,
16,
16,
17,
18,
32,
32,
19,
19,
20,
20,
21,
22,
57,
... | [
[
2.1239066123962402
],
[
2.1236414909362793
],
[
2.2104105949401855
],
[
2.2100963592529297
],
[
2.1239066123962402
],
[
2.0354866981506348
],
[
2.0859427452087402
],
[
2.007263660430908
],
[
2.2104105949401855
],
[
2.191237688064575
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
6,
7,
7,
8,
8,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
9,
17,
17,
18,
18,
19,
19,
20,
20,
21,
20,
22,
22,
23,
5,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
2,
3,
3,
3,
3,
3,
3,
1,
1,
1,
1,
1,
1,
1,
0,
0,
0
] | [
[
0,
0,
2,
47,
3,
3,
4,
4,
5,
8,
7,
7,
9,
9,
40,
40,
10,
10,
12,
49,
49,
13,
13,
14,
15,
26,
26,
16,
51,
17,
18,
19,
20,
21,
22,
23,
24,
50,
25,
27,
28,... | [
[
2.1239066123962402
],
[
2.1236414909362793
],
[
2.2104105949401855
],
[
2.2100963592529297
],
[
2.1239066123962402
],
[
2.0354866981506348
],
[
2.0859427452087402
],
[
2.007263660430908
],
[
2.2104105949401855
],
[
2.0692851543426514
],... | O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)c3ccc(Cl)cc23)C(=O)N1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
7,
11,
11,
12,
12,
13,
13,
14,
13,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
95,
95,
7,
7,
8,
9,
10,
11,
12,
12,
13,
14,
14,
20,
20,
15,
15,
17,
17,
19,
19,
94,
94,
21,
21,
22,
23,
23,
24,
24,
25,
28,... | [
[
1.9313485622406006
],
[
1.9513888359069824
],
[
2.0667574405670166
],
[
2.1461758613586426
],
[
1.9313485622406006
],
[
1.9419667720794678
],
[
1.9513888359069824
],
[
1.9419667720794678
],
[
2.1120591163635254
],
[
2.1094722747802734
]... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
8,
10,
7,
11,
13,
14,
17,
18,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
21,
28,
28,
29,
29,
30,
30,
31,
31,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
2,
2,
2,
1,
3,
4,
4,
5,
6,
7,
7,
8,
9,
10,
11,
11,
11,
11,
11,
11,
10,
10,
10,
10,
10,
6,
6,
6,
6,
6,
6,
6,
6,
6,
12,
12,
12,
6,
6,
6
] | [
[
0,
3,
4,
71,
5,
6,
7,
8,
9,
10,
11,
16,
13,
15,
70,
17,
42,
73,
32,
75,
22,
79,
23,
24,
25,
26,
27,
28,
29,
30,
78,
31,
33,
34,
35,
36,
37,
38,
39,
40,
... | [
[
1.9313485622406006
],
[
1.9313485622406006
],
[
2.1120591163635254
],
[
2.1094722747802734
],
[
2.069042682647705
],
[
2.095446825027466
],
[
2.1120591163635254
],
[
2.1202094554901123
],
[
2.095446825027466
],
[
2.058875560760498
],
... | CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cccc(C(=O)O)c3c2C1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
9,
11,
7,
12,
12,
13,
13,
14,
13,
15,
15,
16,
3,
17,
17,
18,
17,
19
],
[
1,
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,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
6,
0,
3,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
32,
32,
7,
7,
8,
8,
9,
12,
12,
11,
11,
13,
13,
14,
22,
15,
15,
16,
16,
17,
19,
19,
21,
21,
23,
23,
24,
24,
25,
28,
27,
27,
... | [
[
1.917301058769226
],
[
1.9334580898284912
],
[
1.9679991006851196
],
[
1.9559475183486938
],
[
1.917301058769226
],
[
1.9799251556396484
],
[
1.9334580898284912
],
[
1.9799251556396484
],
[
2.0690622329711914
],
[
2.0277655124664307
],
... | [
[
0,
1,
1,
2,
1,
3,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
9,
11,
13,
14,
13,
15,
15,
16,
3,
17,
17,
18,
17,
19
],
[
1,
0,
2,
1,
3,
1,
6,
5,
7,
5,
8,
7,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
3,
4,
4,
4,
4,
0,
0,
0
] | [
[
0,
0,
4,
3,
3,
5,
5,
24,
24,
8,
7,
9,
10,
11,
12,
12,
13,
15,
15,
17,
17,
20,
19,
21,
23,
25,
27,
27,
29,
29
],
[
2,
4,
24,
1,
4,
1,
2,
26,
28,
10,
... | [
[
1.917301058769226
],
[
1.9334580898284912
],
[
1.9559475183486938
],
[
1.917301058769226
],
[
1.9799251556396484
],
[
1.9334580898284912
],
[
1.9799251556396484
],
[
2.0277655124664307
],
[
2.1521968841552734
],
[
1.952054738998413
],
... | CC(C)C(NC(=O)C(CC(=O)O)NC(=O)CS)C(N)=O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
7,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
16,
0,
1,
5,
0,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
81,
3,
3,
4,
5,
6,
6,
7,
8,
8,
76,
9,
9,
10,
83,
83,
11,
11,
12,
12,
13,
14,
14,
26,
15,
15,
16,
89,
17,
17,
18,
19,
20,
21,
22,
23,
24,
88,
... | [
[
2.089402437210083
],
[
2.0915167331695557
],
[
2.090453863143921
],
[
2.089649200439453
],
[
2.089402437210083
],
[
2.1022257804870605
],
[
2.097161054611206
],
[
2.090453863143921
],
[
2.0970959663391113
],
[
2.0859735012054443
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
7,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
2,
2,
2,
2,
2,
2,
1,
1,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
0,
0
] | [
[
0,
0,
2,
73,
3,
3,
4,
5,
6,
7,
68,
8,
75,
9,
10,
11,
22,
12,
81,
13,
14,
15,
16,
17,
18,
19,
20,
80,
21,
23,
24,
74,
25,
26,
77,
77,
27,
28,
28,
29,
3... | [
[
2.089402437210083
],
[
2.0915167331695557
],
[
2.090453863143921
],
[
2.089649200439453
],
[
2.089402437210083
],
[
2.1022257804870605
],
[
2.097161054611206
],
[
2.090453863143921
],
[
2.0859735012054443
],
[
2.097161054611206
],
[
... | Clc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
6,
10,
1,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
10,
3,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
... | [
[
0,
0,
2,
20,
20,
3,
3,
4,
4,
5,
6,
41,
7,
7,
8,
9,
10,
10,
11,
12,
12,
18,
13,
13,
14,
45,
15,
15,
16,
44,
44,
17,
40,
40,
19,
19,
21,
21,
22,
43,
23,... | [
[
2.208070993423462
],
[
2.124115467071533
],
[
2.224954128265381
],
[
1.9347249269485474
],
[
1.9016671180725098
],
[
2.208070993423462
],
[
1.9497590065002441
],
[
2.130305051803589
],
[
2.156142473220825
],
[
2.224954128265381
],
[
... | [
[
0,
1,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
6,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
10,
3,
20,
11,
9,
7,
19,
14
],
[
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
2,
2,
2,
2,
3,
3,
3,
2,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
[
2,
33,
3,
4,
5,
6,
7,
12,
8,
37,
9,
10,
36,
11,
32,
13,
14,
35,
15,
16,
17,
18,
18,
19,
20,
39,
39,
21,
21,
22,
23,
24,
25,
26,
27,
28,
28,
38,
38,
29,
... | [
[
1.9567164182662964
],
[
1.5243303775787354
],
[
1.996599793434143
],
[
1.9435003995895386
],
[
1.9567164182662964
],
[
2.0034775733947754
],
[
1.9435003995895386
],
[
1.5243303775787354
],
[
1.049900770187378
],
[
1.0499320030212402
],
... | O=C(Nc1nnc(C2CC2)s1)C1COc2ccccc2O1 |
[
[
0,
1,
1,
2,
1,
3,
1,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
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,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
... | [
[
0,
0,
0,
6,
3,
3,
3,
5,
5,
5,
7,
7,
7,
8,
8,
9,
12,
12,
11,
11,
13,
13,
14,
87,
15,
15,
16,
17,
18,
18,
19,
20,
20,
82,
21,
21,
24,
23,
23,
25,
25,
... | [
[
1.9543218612670898
],
[
1.8955318927764893
],
[
1.9414787292480469
],
[
2.114088296890259
],
[
1.9543218612670898
],
[
1.895090103149414
],
[
1.946035623550415
],
[
1.8955318927764893
],
[
1.895090103149414
],
[
1.825631856918335
],
[... | [
[
0,
1,
1,
2,
1,
3,
5,
6,
7,
8,
8,
9,
9,
10,
11,
12,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
23,
24,
25,
26,
26,
27,
27,
28,
29,
30,
32,
33,
32,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
1,
2,
2,
3,
3,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
7,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
13,
13,
13,
13,
10,
10,
7,
7,
6,
6,
3,
3
] | [
[
0,
0,
3,
3,
5,
5,
8,
61,
9,
10,
11,
12,
13,
56,
16,
63,
17,
18,
19,
20,
21,
52,
22,
65,
23,
24,
25,
26,
27,
48,
30,
67,
31,
32,
33,
34,
35,
44,
39,
39,
... | [
[
1.9543218612670898
],
[
1.8955318927764893
],
[
1.9543218612670898
],
[
1.895090103149414
],
[
1.8955318927764893
],
[
1.895090103149414
],
[
1.9506056308746338
],
[
1.9606144428253174
],
[
2.06965970993042
],
[
1.9405585527420044
],
... | CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(-c3ccc(NC(=O)C4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1 |
[
[
0,
1,
1,
2,
1,
3,
1,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
0,
6,
6,
3,
3,
3,
5,
5,
5,
7,
7,
7,
8,
55,
9,
9,
10,
11,
12,
12,
13,
14,
14,
50,
15,
15,
16,
57,
17,
17,
18,
19,
20,
20,
21,
22,
48,
23,
23,
... | [
[
1.9060587882995605
],
[
1.8697391748428345
],
[
1.9140973091125488
],
[
2.098163604736328
],
[
2.1428022384643555
],
[
1.9060587882995605
],
[
1.871751070022583
],
[
1.913444995880127
],
[
1.8697391748428345
],
[
1.871751070022583
],
... | [
[
0,
1,
1,
2,
1,
3,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
13,
14,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
11,
25,
7,
26,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
3,
4,
4,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
2,
1,
1
] | [
[
0,
0,
3,
3,
5,
5,
6,
43,
7,
8,
9,
10,
11,
38,
12,
45,
13,
14,
15,
16,
17,
36,
20,
47,
47,
21,
22,
23,
24,
25,
26,
26,
27,
28,
49,
49,
29,
29,
30,
31,
... | [
[
1.9060587882995605
],
[
1.8697391748428345
],
[
1.9060587882995605
],
[
1.871751070022583
],
[
1.8697391748428345
],
[
1.871751070022583
],
[
2.123955488204956
],
[
2.1187171936035156
],
[
2.04219388961792
],
[
2.107748508453369
],
[
... | CC(C)(C)c1ccc(C2CCC(NC(=O)Nc3cccc4[nH]ncc34)C2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
1,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
10,
14,
14,
15,
15,
7
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
6,
0,
2,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
12,
12,
3,
3,
4,
5,
6,
6,
7,
9,
9,
11,
11,
13,
13,
14,
31,
15,
15,
16,
17,
18,
18,
19,
20,
20,
26,
21,
21,
23,
23,
25,
25,
27,
27,
28,
30,
30... | [
[
2.1666412353515625
],
[
2.056335926055908
],
[
2.069979190826416
],
[
2.11834716796875
],
[
2.077798366546631
],
[
2.1666412353515625
],
[
2.060180902481079
],
[
2.1116271018981934
],
[
2.069979190826416
],
[
2.0166096687316895
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
1,
7,
7,
8,
8,
9,
9,
10,
11,
12,
11,
13,
10,
14,
14,
15,
15,
7
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
0,
0
] | [
[
0,
0,
2,
12,
12,
3,
3,
4,
5,
6,
6,
7,
9,
9,
11,
11,
13,
13,
14,
29,
15,
15,
16,
17,
18,
19,
24,
21,
23,
25,
26,
28,
28,
27
],
[
2,
12,
4,
14,
29,
1,
... | [
[
2.1666412353515625
],
[
2.056335926055908
],
[
2.069979190826416
],
[
2.11834716796875
],
[
2.077798366546631
],
[
2.1666412353515625
],
[
2.060180902481079
],
[
2.1116271018981934
],
[
2.069979190826416
],
[
2.0166096687316895
],
[
... | CC(=NNC(N)=S)c1ccc(C(C)C)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
11,
13,
4,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,... | [
[
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
51,
3,
3,
4,
5,
6,
6,
6,
7,
10,
10,
26,
26,
9,
9,
9,
11,
11,
11,
12,
53,
13,
13,
14,
15,
16,
16,
17,
20,
20,
19,
19,
21,
21,
24,
23,
23,
52,
... | [
[
1.9199037551879883
],
[
1.9241046905517578
],
[
1.9237951040267944
],
[
1.941390872001648
],
[
1.9199037551879883
],
[
1.9294407367706299
],
[
1.9481966495513916
],
[
1.9237951040267944
],
[
1.845711350440979
],
[
1.8968909978866577
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
11,
13,
4,
14,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
20,
22,
22,
23,
22,
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
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
0,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
0
] | [
[
0,
0,
2,
45,
3,
3,
4,
5,
6,
6,
7,
24,
9,
9,
10,
47,
11,
12,
13,
14,
14,
15,
18,
18,
17,
17,
19,
19,
22,
21,
21,
46,
23,
23,
25,
25,
42,
28,
49,
29,
30... | [
[
1.9199037551879883
],
[
1.9241046905517578
],
[
1.9237951040267944
],
[
1.941390872001648
],
[
1.9199037551879883
],
[
1.9294407367706299
],
[
1.9481966495513916
],
[
1.9237951040267944
],
[
1.845711350440979
],
[
1.9241811037063599
],
... | CN1CCC(O)(c2ccc(Cl)c(Cl)c2)C(C(O)c2ccc(Cl)c(Cl)c2)C1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
8,
2,
15,
9
],
[
1,
0,
2,
1,
3,
2,
4,
3,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
7,
0,
1,
5,
... | [
[
0,
2,
2,
3,
4,
4,
31,
31,
5,
5,
8,
7,
7,
9,
9,
10,
11,
12,
13,
14,
14,
30,
30,
15,
16,
16,
17,
17,
18,
33,
19,
19,
20,
20,
21,
24,
23,
23,
25,
25,
26,... | [
[
1.9880797863006592
],
[
1.9095771312713623
],
[
1.9431805610656738
],
[
1.9880797863006592
],
[
2.155324935913086
],
[
2.059462070465088
],
[
1.9628725051879883
],
[
1.9708691835403442
],
[
1.9095771312713623
],
[
1.9717494249343872
],
... | [
[
0,
1,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
8,
2,
15,
9
],
[
1,
0,
3,
2,
4,
3,
5,
3,
6,
5,
7,
6,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2
] | [
[
2,
2,
27,
3,
6,
5,
5,
7,
7,
8,
9,
10,
11,
12,
26,
13,
14,
29,
15,
16,
16,
17,
20,
19,
19,
21,
21,
22,
23,
24,
28,
25
],
[
4,
6,
13,
27,
8,
3,
6,
3,
... | [
[
2.155324935913086
],
[
2.059462070465088
],
[
1.9628725051879883
],
[
1.9717494249343872
],
[
2.1088948249816895
],
[
2.155324935913086
],
[
2.064728021621704
],
[
2.059462070465088
],
[
2.064728021621704
],
[
1.9591515064239502
],
[
... | CCC1C(=O)NCCN1c1cc(C)ncn1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
9
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
5,
... | [
[
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
14,
13,
13,
15,
15,
16,
16,
17,
18,
29,
19,
19,
20,
21,
22,
23,
24,
25,
26,
28,
28,
27
],
[
2,
4,
1,
6,
3,
8,
... | [
[
1.945982813835144
],
[
1.9410103559494019
],
[
1.945982813835144
],
[
1.9699255228042603
],
[
1.9410103559494019
],
[
1.9628092050552368
],
[
1.9699255228042603
],
[
2.0797266960144043
],
[
1.9628092050552368
],
[
2.175579786300659
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
6,
7,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
9
],
[
1,
0,
2,
1,
3,
2,
4,
3,
7,
6,
10,
9,
11,
10,
12,
11,
13,
12,
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
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
1,
2,
2,
3,
4,
4,
4,
4,
4,
4
] | [
[
0,
2,
3,
4,
5,
7,
10,
21,
11,
12,
13,
14,
15,
16,
17,
18,
20,
19
],
[
2,
4,
1,
6,
3,
5,
12,
19,
21,
14,
11,
16,
13,
18,
15,
20,
10,
17
]
] | [
[
1.945982813835144
],
[
1.9410103559494019
],
[
1.945982813835144
],
[
1.9699255228042603
],
[
1.9410103559494019
],
[
1.9699255228042603
],
[
1.9492213726043701
],
[
1.950217604637146
],
[
1.9361019134521484
],
[
1.9495424032211304
],
... | CCCCCNC(=O)NC1CCCCC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
57,
3,
3,
4,
4,
5,
8,
7,
7,
9,
9,
10,
10,
11,
12,
12,
54,
13,
13,
14,
59,
15,
15,
16,
16,
17,
18,
61,
61,
19,
19,
20,
20,
21,
22,
22,
48,
23,... | [
[
2.100743293762207
],
[
2.046537399291992
],
[
2.0271289348602295
],
[
2.0619497299194336
],
[
2.100743293762207
],
[
2.1358063220977783
],
[
2.1006858348846436
],
[
2.1358234882354736
],
[
2.0271289348602295
],
[
2.061825752258301
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
11,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
1,
1,
1,
0
] | [
[
0,
0,
2,
49,
3,
3,
4,
4,
5,
8,
7,
7,
9,
9,
10,
11,
46,
12,
51,
13,
14,
14,
15,
16,
53,
53,
17,
17,
18,
19,
40,
22,
55,
23,
24,
25,
26,
27,
28,
54,
29,... | [
[
2.100743293762207
],
[
2.046537399291992
],
[
2.0271289348602295
],
[
2.0619497299194336
],
[
2.100743293762207
],
[
2.1358063220977783
],
[
2.1006858348846436
],
[
2.1358234882354736
],
[
2.0271289348602295
],
[
2.061825752258301
],
... | Cc1cc(C)nc(N2CC3CN(C(=O)c4ncoc4-c4ccccc4)CC3C2)n1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
4,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
6,
6,
6,
5,
5,
7,
7,
8,
8,
20,
65,
9,
9,
9,
10,
67,
11,
11,
12,
13,
14,
15,
16,
17,
18,
66,
66,
19,
21,
21,
21,
22,
23,
24,
24,
25,
26,
... | [
[
1.9960304498672485
],
[
2.164360761642456
],
[
1.9419522285461426
],
[
1.9960304498672485
],
[
1.8863221406936646
],
[
1.9112576246261597
],
[
1.905363917350769
],
[
2.164360761642456
],
[
2.1763839721679688
],
[
1.9419522285461426
],
... | [
[
0,
1,
2,
3,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
4,
11,
11,
12,
12,
13,
14,
15,
15,
16,
18,
19,
18,
20,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
2,
3,
3,
3,
3,
3,
3,
2,
2,
2,
4,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
7,
2,
2
] | [
[
14,
51,
4,
53,
5,
6,
7,
8,
9,
10,
11,
12,
52,
13,
15,
16,
17,
18,
19,
46,
20,
23,
26,
25,
27,
29,
30,
55,
31,
32,
33,
34,
34,
35,
36,
36,
42,
37,
37,
39,
... | [
[
1.9735764265060425
],
[
1.9644871950149536
],
[
2.1130497455596924
],
[
2.1196465492248535
],
[
2.049260377883911
],
[
2.101055860519409
],
[
2.1130497455596924
],
[
2.0885396003723145
],
[
2.101055860519409
],
[
2.094651222229004
],
... | COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)CCc2ccc([N+](=O)[O-])cc2)CC1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
9,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
55,
55,
3,
3,
6,
6,
5,
5,
7,
7,
10,
10,
9,
9,
11,
11,
12,
57,
57,
13,
13,
14,
14,
15,
16,
16,
16,
48,
17,
17,
22,
22,
19,
19,
19,
21,
21,
... | [
[
2.1724047660827637
],
[
2.172400951385498
],
[
2.261753559112549
],
[
1.834543228149414
],
[
1.9369555711746216
],
[
2.2421302795410156
],
[
2.1724047660827637
],
[
1.9383492469787598
],
[
2.226942777633667
],
[
1.8429062366485596
],
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
12,
13,
13,
14,
14,
15,
15,
16,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
8,
25,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
2,
3,
4,
4,
4,
4,
4,
4,
0,
0,
0
] | [
[
0,
0,
2,
2,
47,
47,
3,
3,
6,
6,
5,
5,
7,
7,
10,
10,
9,
9,
11,
11,
12,
49,
49,
13,
13,
14,
14,
15,
16,
16,
40,
17,
17,
19,
19,
21,
21,
22,
51,
23,
24,
... | [
[
2.1724047660827637
],
[
2.172400951385498
],
[
2.261753559112549
],
[
1.834543228149414
],
[
1.9369555711746216
],
[
2.2421302795410156
],
[
2.1724047660827637
],
[
1.9383492469787598
],
[
2.226942777633667
],
[
1.8429062366485596
],
... | CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCCC3COc3ccccc3)ccc21 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
7,
3,
14,
8
],
[
1,
0,
2,
1,
3,
1,
4,
3,
5,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
29,
29,
7,
7,
8,
9,
10,
11,
12,
12,
28,
28,
13,
14,
14,
15,
15,
16,
31,
17,
17,
18,
19,
20,
20,
21,
24,
23,
23,
25,
25,
26,... | [
[
1.9596956968307495
],
[
1.987821340560913
],
[
2.217048168182373
],
[
2.1866254806518555
],
[
1.9596956968307495
],
[
1.990034818649292
],
[
1.987821340560913
],
[
1.990034818649292
],
[
1.866410255432129
],
[
1.874214768409729
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
7,
3,
14,
8
],
[
1,
0,
2,
1,
4,
3,
5,
4,
6,
5,
7,
6,
9,
8,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2
] | [
[
0,
3,
4,
25,
5,
6,
7,
8,
9,
10,
24,
11,
12,
27,
13,
14,
15,
16,
16,
17,
20,
19,
19,
21,
21,
22,
26,
23
],
[
2,
1,
6,
11,
25,
8,
5,
10,
7,
24,
4,
9,
... | [
[
1.9596956968307495
],
[
1.9596956968307495
],
[
1.866410255432129
],
[
1.874214768409729
],
[
1.8791799545288086
],
[
1.9405441284179688
],
[
1.866410255432129
],
[
1.8562761545181274
],
[
1.9405441284179688
],
[
1.874214768409729
],
... | CN(C)c1nnnn1-c1ccc(Cl)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
3,
6,
6,
7,
7,
8,
8,
9,
8,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
10,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
7,
0,
2,
5,
0,
0,
1,
0,
1
],
[
5,
0,
4,
5,
0,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
73,
73,
3,
3,
4,
4,
4,
5,
6,
10,
44,
7,
7,
7,
9,
11,
11,
11,
12,
13,
14,
14,
15,
18,
18,
17,
17,
19,
19,
20,
20,
32,
32,
21,
21,
22,
77,
23,
... | [
[
2.1975274085998535
],
[
2.211731195449829
],
[
1.9265811443328857
],
[
1.8800256252288818
],
[
2.1278858184814453
],
[
2.1975274085998535
],
[
1.873894214630127
],
[
1.8789889812469482
],
[
1.9012494087219238
],
[
1.823799729347229
],
... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
8,
9,
8,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
3,
23,
23,
24,
25,
26,
26,
27,
27... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6,
0,
0,
7,
7,
7,
7,
7,
8,
8,
8,
8,
8,
7,
7
] | [
[
0,
0,
2,
57,
3,
3,
4,
5,
32,
9,
11,
12,
61,
13,
14,
15,
16,
17,
18,
19,
20,
60,
21,
22,
63,
23,
24,
25,
26,
27,
28,
29,
30,
62,
31,
33,
34,
56,
56,
35,
... | [
[
2.1975274085998535
],
[
2.211731195449829
],
[
1.9265811443328857
],
[
1.8800256252288818
],
[
2.1975274085998535
],
[
1.873894214630127
],
[
1.823799729347229
],
[
1.9265811443328857
],
[
1.7623273134231567
],
[
2.1832642555236816
],
... | O=C1OC(CO)(COC(=O)C(c2ccccc2)c2ccccc2)CC1=Cc1ccc(OC(F)(F)F)cc1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
19,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
6,
6,
5,
5,
7,
7,
10,
9,
9,
11,
11,
12,
12,
13,
14,
79,
15,
15,
16,
17,
18,
19,
20,
20,
21,
22,
22,
76,
23,
23,
24,
81,
25,
25,
26,
27,
28... | [
[
2.215705394744873
],
[
2.2092483043670654
],
[
2.0861287117004395
],
[
2.215705394744873
],
[
2.085984468460083
],
[
1.9740302562713623
],
[
2.2092483043670654
],
[
1.98735773563385
],
[
2.0861287117004395
],
[
1.98735773563385
],
[
... | [
[
0,
1,
2,
3,
2,
4,
4,
5,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
19,
20,
19,
21,
18,
22,
23,
24,
23,
25,
26,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
3,
5,
5,
5,
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
3,
3
] | [
[
4,
3,
5,
7,
8,
65,
9,
10,
11,
12,
13,
14,
14,
15,
16,
16,
62,
17,
17,
18,
67,
19,
19,
20,
21,
22,
22,
22,
23,
24,
26,
73,
66,
66,
25,
25,
25,
27,
27,
27,
... | [
[
2.085984468460083
],
[
1.98735773563385
],
[
1.98735773563385
],
[
2.085984468460083
],
[
2.106984853744507
],
[
2.1018800735473633
],
[
2.078279733657837
],
[
2.0926198959350586
],
[
2.106984853744507
],
[
2.0945963859558105
],
[
... | CC=C(C)C(=O)Nc1cccc(C2=NOC3(C2)CC(C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
9,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
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,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
7,
0,
2,
5,
... | [
[
0,
2,
3,
4,
5,
6,
7,
8,
8,
9,
12,
12,
11,
11,
13,
13,
14,
49,
49,
15,
15,
16,
16,
17,
18,
22,
19,
19,
21,
23,
23,
24,
24,
48,
48,
25,
26,
27,
27,
28,
... | [
[
1.9460810422897339
],
[
1.946476697921753
],
[
1.9460810422897339
],
[
1.9211431741714478
],
[
1.946476697921753
],
[
2.0217723846435547
],
[
1.9211431741714478
],
[
2.174910306930542
],
[
1.9665241241455078
],
[
2.0217723846435547
],
... | [
[
0,
1,
1,
2,
2,
3,
5,
6,
7,
8,
8,
9,
10,
11,
9,
12,
12,
13,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
21,
23,
20,
24,
13,
7,
24,
17
],
[
1,
0,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
2,
2,
3,
3,
3,
4,
4,
3,
3,
5,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7
] | [
[
0,
2,
3,
5,
8,
35,
9,
10,
11,
14,
15,
16,
34,
17,
20,
37,
21,
22,
23,
24,
24,
25,
26,
26,
32,
27,
27,
29,
29,
31,
31,
36,
33,
33
],
[
2,
4,
1,
3,
10,
... | [
[
1.9460810422897339
],
[
1.946476697921753
],
[
1.9460810422897339
],
[
1.946476697921753
],
[
1.9712207317352295
],
[
1.959705114364624
],
[
1.9326848983764648
],
[
1.9391486644744873
],
[
1.9712207317352295
],
[
1.6219816207885742
],
... | CCCCOC(=O)c1cc(CC)sc1NC(=O)c1ccc([N+](=O)[O-])o1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
8,
75,
75,
9,
9,
10,
11,
12,
12,
13,
14,
14,
66,
15,
15,
16,
77,
17,
17,
18,
18,
19,
20,
20,
62,
21,
21,
22,
79,
79,
23,... | [
[
1.9173669815063477
],
[
1.8607656955718994
],
[
2.101945161819458
],
[
1.9173669815063477
],
[
1.920592188835144
],
[
1.8607656955718994
],
[
1.920592188835144
],
[
2.1843297481536865
],
[
2.0262701511383057
],
[
2.101945161819458
],
... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
24,
24,
25,
25,
26,
27,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
6,
6,
3,
3,
2,
2,
2,
2
] | [
[
0,
3,
4,
61,
61,
5,
6,
7,
8,
9,
52,
10,
63,
11,
12,
13,
48,
14,
65,
65,
15,
16,
17,
18,
19,
20,
20,
21,
22,
22,
69,
69,
64,
23,
23,
24,
25,
25,
26,
27,
... | [
[
1.9173669815063477
],
[
1.9173669815063477
],
[
2.1026782989501953
],
[
2.1034750938415527
],
[
2.1118521690368652
],
[
2.0725486278533936
],
[
2.1166646480560303
],
[
2.1026782989501953
],
[
2.0630221366882324
],
[
2.1166646480560303
]... | CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC(=O)N3CCC(N(C)C)CC3)no2)cc1C#N |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
1,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
1,
0,
1
],
[
1,
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,
0
],
[
0,
0,
0
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
20,
3,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
14,
15,
17,
17,
19,
19,
21,
21,
22,
22,
23,
24,
47,
25,
25,
26,
27,
28,
29,
30,
30,
31,
32,
3... | [
[
1.9841818809509277
],
[
2.105351686477661
],
[
1.9638770818710327
],
[
2.2421019077301025
],
[
1.9841818809509277
],
[
2.1936264038085938
],
[
1.925285816192627
],
[
1.9638770818710327
],
[
1.9986958503723145
],
[
1.925285816192627
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
16,
23,
23,
1... | [
[
1,
0,
1
],
[
1,
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,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
2
] | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
14,
15,
17,
17,
19,
19,
20,
41,
21,
22,
23,
24,
25,
26,
27,
38,
28,
43,
29,
30,
31,
32,
33,
34,
35,
36,
... | [
[
1.9841818809509277
],
[
1.9638770818710327
],
[
1.9841818809509277
],
[
1.925285816192627
],
[
1.9638770818710327
],
[
1.9986958503723145
],
[
1.925285816192627
],
[
1.9436583518981934
],
[
1.9986958503723145
],
[
1.9224138259887695
],
... | O=C(CCCCCCB(O)O)Nc1cccc(-c2ccccc2)c1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
11,
14,
14,
15,
8,
16,
16,
17,
17,
18,
16,
19,
19,
20,
20,
21... | [
[
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
0,
0,
2,
0,
1
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
0,
4,
43,
43,
3,
3,
3,
5,
5,
5,
6,
7,
8,
9,
10,
10,
10,
11,
14,
14,
45,
45,
13,
13,
13,
15,
15,
15,
16,
30,
30,
17,
17,
18,
19,
20,
20,
21,
22,
... | [
[
1.8512086868286133
],
[
1.8589816093444824
],
[
1.9088308811187744
],
[
1.9835984706878662
],
[
2.0513088703155518
],
[
1.9874558448791504
],
[
1.8512086868286133
],
[
1.9177507162094116
],
[
2.0039591789245605
],
[
1.8589816093444824
]... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
9,
10,
11,
12,
12,
13,
11,
14,
14,
15,
8,
16,
16,
17,
17,
18,
16,
19,
19,
20,
20,
21,
21,
1,
21,
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,
1,
1,
2,
2,
2,
2,
2,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0,
4,
39,
39,
3,
3,
3,
5,
5,
5,
6,
7,
8,
9,
10,
10,
10,
11,
14,
41,
41,
13,
13,
13,
15,
15,
15,
26,
26,
18,
22,
19,
21,
23,
25,
27,
28,
32,
29,
... | [
[
1.8512086868286133
],
[
1.8589816093444824
],
[
1.9088308811187744
],
[
1.9835984706878662
],
[
2.0513088703155518
],
[
1.9874558448791504
],
[
1.8512086868286133
],
[
1.9177507162094116
],
[
2.0039591789245605
],
[
1.8589816093444824
]... | CC1(C)CCCC2(C)C(CC=C(C=O)C=O)C(C=O)CCC12 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
4,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
14,
20,
20,
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
10,
10,
9,
9,
11,
11,
14,
14,
13,
13,
15,
15,
16,
47,
17,
17,
18,
19,
20,
20,
21,
22,
22,
42,
23,
23,
24,
49,
25,
25,
26... | [
[
1.9135264158248901
],
[
1.9593474864959717
],
[
2.0103468894958496
],
[
1.9135264158248901
],
[
1.914347529411316
],
[
1.9593474864959717
],
[
1.914347529411316
],
[
1.9221272468566895
],
[
1.9190788269042969
],
[
2.0103468894958496
],
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
4,
6,
6,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
14,
20,
20,
21,
11,
22,
22,
23,
23,
... | [
[
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,
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
3,
2,
2,
1,
1
] | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
10,
9,
9,
11,
11,
13,
14,
41,
15,
16,
17,
18,
19,
36,
20,
43,
21,
22,
23,
32,
24,
45,
25,
26,
27,
28,
29,
30,
44,
31,
33... | [
[
1.9135264158248901
],
[
1.9593474864959717
],
[
2.0103468894958496
],
[
1.9135264158248901
],
[
1.914347529411316
],
[
1.9593474864959717
],
[
1.914347529411316
],
[
1.9221272468566895
],
[
1.9190788269042969
],
[
2.0103468894958496
],
... | CC(C)CC(N)C(=O)N1CCC(c2nc(-c3cccs3)no2)CC1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
11,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
47,
7,
7,
8,
9,
10,
10,
11,
12,
12,
51,
51,
13,
13,
14,
16,
16,
46,
46,
15,
15,
17,
17,
18,
18,
49,
49,
19,
19,
20,
20,
53,... | [
[
2.115878105163574
],
[
2.1951537132263184
],
[
2.12931227684021
],
[
2.056448221206665
],
[
2.115878105163574
],
[
1.9721271991729736
],
[
2.1951537132263184
],
[
1.9721271991729736
],
[
2.1085262298583984
],
[
2.0995712280273438
],
[... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
11,
20,
20,
21,
21,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
0,
3,
4,
45,
5,
6,
7,
8,
8,
9,
10,
10,
49,
49,
11,
11,
12,
14,
14,
44,
13,
13,
15,
15,
16,
16,
47,
47,
17,
17,
18,
18,
51,
19,
19,
20,
36,
21,
21,
22,
... | [
[
2.115878105163574
],
[
2.115878105163574
],
[
2.1085262298583984
],
[
2.0995712280273438
],
[
2.097399950027466
],
[
2.0694024562835693
],
[
2.1085262298583984
],
[
2.1283745765686035
],
[
2.284083366394043
],
[
2.0694024562835693
],
... | O=C(O)c1ccc2c(c1)c1c3c(cc4c1n2C(=O)CC4)CNCC3 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
5,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
65,
3,
3,
4,
5,
6,
6,
7,
8,
8,
8,
60,
9,
9,
14,
14,
11,
11,
11,
13,
13,
13,
15,
15,
15,
16,
67,
67,
17,
17,
18,
18,
19,
20,
20,
69,
69,
21,
... | [
[
2.0960848331451416
],
[
2.1027092933654785
],
[
2.1034955978393555
],
[
2.102790117263794
],
[
2.0960848331451416
],
[
2.0832719802856445
],
[
2.0839531421661377
],
[
2.1034955978393555
],
[
2.083559989929199
],
[
2.1072120666503906
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
5,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
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,
0,
0,
1,
2,
2,
2,
2,
2,
0,
0,
0,
0
] | [
[
0,
0,
2,
61,
3,
3,
4,
5,
6,
6,
7,
8,
8,
8,
56,
9,
9,
14,
14,
11,
11,
11,
13,
13,
13,
15,
15,
15,
16,
63,
63,
17,
17,
18,
18,
19,
20,
20,
65,
65,
21,
... | [
[
2.0960848331451416
],
[
2.1027092933654785
],
[
2.1034955978393555
],
[
2.102790117263794
],
[
2.0960848331451416
],
[
2.0832719802856445
],
[
2.0839531421661377
],
[
2.1034955978393555
],
[
2.083559989929199
],
[
2.1072120666503906
],
... | Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cc(C)ccc4nc3n(CC3CCCO3)c2=N)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
51,
3,
3,
4,
5,
6,
6,
7,
8,
46,
9,
9,
10,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
18,
53,
53,
19,
19,
20,
21,
22,
23,
24,
24,
25,
26,
42,
42,... | [
[
2.100217819213867
],
[
2.1055526733398438
],
[
2.103264331817627
],
[
2.1024928092956543
],
[
2.100217819213867
],
[
2.0762734413146973
],
[
2.1047420501708984
],
[
2.103264331817627
],
[
2.1319003105163574
],
[
2.0731635093688965
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
21,
13,
22,
22,
23,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
1,
1,
1,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
2,
2,
0,
0
] | [
[
0,
0,
2,
45,
3,
3,
4,
5,
6,
6,
7,
40,
9,
9,
10,
13,
14,
47,
47,
15,
16,
17,
18,
19,
20,
21,
36,
36,
22,
22,
24,
49,
25,
25,
26,
27,
28,
28,
29,
32,
31... | [
[
2.100217819213867
],
[
2.1055526733398438
],
[
2.103264331817627
],
[
2.1024928092956543
],
[
2.100217819213867
],
[
2.0762734413146973
],
[
2.1047420501708984
],
[
2.103264331817627
],
[
2.1319003105163574
],
[
2.0731635093688965
],
... | Cc1ccc(C=CC(O)=C2CCCC(=Cc3ccc(C)cc3)C2=O)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
11,
13,
13,
14,
13,
15,
15,
7
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
3,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
... | [
[
0,
2,
3,
4,
4,
5,
8,
7,
7,
9,
9,
10,
11,
12,
12,
13,
14,
31,
15,
15,
16,
16,
17,
20,
20,
19,
19,
21,
21,
24,
24,
23,
23,
25,
25,
28,
27,
27,
30,
30,
2... | [
[
1.9230015277862549
],
[
2.016510248184204
],
[
1.9230015277862549
],
[
2.2147679328918457
],
[
1.88262140750885
],
[
2.016510248184204
],
[
2.0913712978363037
],
[
2.2147679328918457
],
[
2.1857643127441406
],
[
1.88262140750885
],
[
... | [
[
0,
1,
3,
4,
3,
5,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
11,
13,
13,
14,
13,
15,
15,
7
],
[
1,
0,
4,
3,
5,
3,
7,
6,
8,
7,
9,
8,
10,
9,
11,
9,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | [
[
3,
5,
6,
6,
8,
25,
9,
9,
10,
10,
11,
14,
14,
13,
13,
15,
15,
18,
18,
17,
17,
19,
19,
22,
21,
21,
24,
24,
23,
23
],
[
4,
2,
8,
25,
10,
23,
7,
25,
12,
1... | [
[
2.1857643127441406
],
[
2.1857643127441406
],
[
2.1357507705688477
],
[
2.069572925567627
],
[
2.0917773246765137
],
[
2.1036624908447266
],
[
2.1357507705688477
],
[
2.077038526535034
],
[
2.076202630996704
],
[
2.1132683753967285
],
... | CCOC(=O)C=Cc1cc(O)c(O)c(Br)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
7,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
15,
0,
2,
5,
0,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
55,
5,
5,
6,
6,
7,
10,
10,
9,
9,
11,
11,
12,
12,
48,
48,
13,
13,
14,
14,
28,
28,
15,
15,
16,
57,
17,
17,
18,
19,
20,
20,
21,
24,
23,
23... | [
[
1.747717261314392
],
[
2.0282583236694336
],
[
2.078869342803955
],
[
1.747717261314392
],
[
2.014193296432495
],
[
2.021918773651123
],
[
2.0282583236694336
],
[
2.175956964492798
],
[
1.9597113132476807
],
[
2.2085256576538086
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
4,
6,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
15,
16,
16,
17,
16,
18,
18,
19,
20,
21,
19,
22,
22,
23,
23,
24,
6,
25,
25,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
2,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
5,
5,
4,
4,
4,
1,
1,
1
] | [
[
2,
45,
3,
4,
4,
5,
8,
7,
7,
9,
9,
38,
38,
10,
47,
11,
12,
13,
14,
14,
15,
18,
17,
17,
19,
19,
20,
46,
21,
22,
22,
49,
49,
23,
26,
25,
25,
27,
27,
28,
... | [
[
2.014193296432495
],
[
2.021918773651123
],
[
2.175956964492798
],
[
1.9597113132476807
],
[
2.2085256576538086
],
[
2.014193296432495
],
[
1.9484705924987793
],
[
1.9597113132476807
],
[
2.114922285079956
],
[
2.2085256576538086
],
[... | CSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SC)nc2O)c(O)n1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.