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,
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
],
[
3,
0,
1
],
[
3,
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
],
[
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,
51,
5,
5,
6,
7,
8,
9,
10,
11,
12,
12,
50,
50,
13,
14,
15,
15,
16,
17,
18,
18,
19,
20,
53,
53,
21,
21,
22,
23,
24,
25,
26,
27,
28,
2... | [
[
2.0471925735473633
],
[
2.1703195571899414
],
[
2.028186559677124
],
[
2.0471925735473633
],
[
2.104440450668335
],
[
2.0823614597320557
],
[
2.1263859272003174
],
[
2.1703195571899414
],
[
2.0845980644226074
],
[
2.09721302986145
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
20,
20,
21,
21,
22,
21,
23,
23,
24,
24,
25,
7,
2,
15,
... | [
[
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,
1,
1,
1,
2,
3,
4,
4,
4,
4,
4,
4,
4,
5,
5,
6,
6,
6,
6,
6,
6,
6
] | [
[
2,
39,
3,
4,
5,
6,
7,
8,
9,
10,
38,
11,
12,
41,
41,
13,
14,
15,
16,
17,
18,
19,
20,
20,
40,
21,
23,
23,
26,
43,
43,
27,
28,
28,
29,
32,
31,
31,
33,
33,
... | [
[
2.104440450668335
],
[
2.0823614597320557
],
[
2.0845980644226074
],
[
2.09721302986145
],
[
2.104440450668335
],
[
2.0899970531463623
],
[
2.09721302986145
],
[
2.1074705123901367
],
[
2.0899970531463623
],
[
2.0823614597320557
],
[
... | COc1ccccc1COc1ccccc1C=CC=C1SC(=S)NC1=O |
[
[
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,
4,
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
],
[
0,
0,
1
],
[
0,
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,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
51,
51,
5,
5,
6,
6,
7,
8,
8,
40,
9,
9,
10,
53,
11,
11,
12,
13,
14,
14,
15,
16,
16,
57,
57,
17,
17,
18,
20,
52,
52,
19,
19,
21,
21,
22,
... | [
[
2.0568645000457764
],
[
2.173861026763916
],
[
2.030442714691162
],
[
2.0568645000457764
],
[
2.1194982528686523
],
[
2.094694137573242
],
[
2.116791009902954
],
[
2.173861026763916
],
[
2.0788543224334717
],
[
2.108236312866211
],
[
... | [
[
0,
1,
2,
3,
3,
4,
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,
4,
21,
21,
22,
22,
... | [
[
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,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1,
1
] | [
[
2,
47,
47,
3,
4,
5,
36,
6,
49,
7,
8,
9,
10,
10,
11,
12,
12,
53,
53,
13,
13,
14,
16,
48,
15,
15,
17,
17,
18,
18,
19,
20,
51,
51,
21,
21,
22,
23,
24,
25,
... | [
[
2.1194982528686523
],
[
2.094694137573242
],
[
2.116791009902954
],
[
2.0788543224334717
],
[
2.0663530826568604
],
[
2.1194982528686523
],
[
2.1073997020721436
],
[
2.0960965156555176
],
[
2.157228469848633
],
[
2.0491132736206055
],
... | COc1cc(-c2ccc3c(c2)Nc2ccccc2NC3=O)ccc1C#N |
[
[
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,
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,
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,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
63,
63,
3,
3,
4,
4,
5,
6,
6,
50,
50,
7,
7,
10,
10,
9,
9,
11,
11,
12,
65,
13,
13,
14,
15,
16,
17,
18,
18,
19,
20,
48,
21,
21,
22,
22,
23,
26,
... | [
[
2.194544792175293
],
[
2.170809745788574
],
[
1.8924592733383179
],
[
1.8793522119522095
],
[
2.1922221183776855
],
[
2.194544792175293
],
[
1.9177353382110596
],
[
2.2295727729797363
],
[
1.8541922569274902
],
[
1.8924592733383179
],
... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
12,
13,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
20,
22,
20,
23,
19,
24,
10,
25,
3,
26,
26,
27,
27,
... | [
[
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
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
1,
2,
2,
2,
2,
2,
3,
4,
4,
5,
6,
6,
6,
6,
6,
7,
7,
7,
7,
6,
2,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
49,
49,
3,
3,
4,
5,
36,
36,
8,
51,
9,
10,
11,
12,
13,
14,
15,
34,
18,
55,
19,
20,
21,
22,
23,
24,
25,
32,
27,
27,
29,
29,
31,
31,
54,
33,
50,
... | [
[
2.194544792175293
],
[
2.170809745788574
],
[
1.8924592733383179
],
[
1.8793522119522095
],
[
2.1922221183776855
],
[
2.194544792175293
],
[
1.9177353382110596
],
[
1.8541922569274902
],
[
1.8924592733383179
],
[
2.3768486976623535
],
... | Cn1cc(C(=O)c2cncc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c2cncnc21 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
1,
11,
11,
12,
12,
13,
12,
14,
12,
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
],
[
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,
20,
3,
3,
4,
5,
6,
6,
7,
8,
71,
71,
9,
9,
10,
10,
11,
12,
75,
13,
13,
14,
15,
16,
16,
70,
70,
17,
18,
74,
74,
19,
19,
21,
21,
22,
22,
22,
23,... | [
[
2.1585497856140137
],
[
2.172820568084717
],
[
2.108099937438965
],
[
2.2157750129699707
],
[
2.1585497856140137
],
[
1.9515948295593262
],
[
1.9467438459396362
],
[
2.108099937438965
],
[
1.9532387256622314
],
[
1.9779213666915894
],
... | [
[
0,
1,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
12,
14,
12,
15,
15,
16,
16,
17,
17,
18,
19,
20,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,... | [
[
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,
0
],
[
1,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
2,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
5,
5,
6,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
4,
4
] | [
[
2,
55,
55,
3,
4,
4,
5,
6,
59,
7,
7,
8,
9,
10,
10,
54,
11,
12,
58,
58,
13,
13,
14,
14,
14,
20,
20,
17,
17,
17,
19,
19,
19,
21,
21,
21,
22,
57,
23,
23,
... | [
[
1.797575831413269
],
[
1.865830421447754
],
[
1.7843695878982544
],
[
1.7805254459381104
],
[
1.8896586894989014
],
[
1.7625739574432373
],
[
1.797575831413269
],
[
1.8711576461791992
],
[
1.6356301307678223
],
[
1.8896586894989014
],
... | O=C(NCC1CC2C=CC1C2)NS(=O)(=O)N1CCC(CCNC(=O)c2ccc3ccccc3n2)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,
12,
13,
13,
14,
5,
15,
15,
1,
14,
6,
13,
8
],
[
1,
0,
2,
1,
3,
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
],
[
0,
0,
1
],... | [
[
6,
0,
3,
5,
2,
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,
31,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
10,
28,
11,
11,
12,
33,
13,
13,
14,
14,
15,
16,
35,
35,
17,
17,
18,
19,
20,
21,
22,
23,
24,
24,
34,
34,
25... | [
[
2.0986459255218506
],
[
2.0990331172943115
],
[
2.1034910678863525
],
[
2.128197193145752
],
[
2.0986459255218506
],
[
2.0706796646118164
],
[
2.0970730781555176
],
[
2.1034910678863525
],
[
2.107086658477783
],
[
2.0970730781555176
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
5,
15,
15,
1,
14,
6,
13,
8
],
[
1,
0,
2,
1,
3,
2,
4,
3,... | [
[
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,
1,
1,
1,
1,
1,
1,
1,
1,
1,
0
] | [
[
0,
0,
2,
29,
3,
3,
4,
5,
6,
7,
8,
9,
26,
10,
31,
11,
12,
12,
13,
14,
33,
33,
15,
15,
16,
17,
18,
19,
20,
21,
22,
22,
32,
32,
23,
24,
30,
25,
25,
28,
2... | [
[
2.0986459255218506
],
[
2.0990331172943115
],
[
2.1034910678863525
],
[
2.128197193145752
],
[
2.0986459255218506
],
[
2.0706796646118164
],
[
2.0970730781555176
],
[
2.1034910678863525
],
[
2.107086658477783
],
[
2.0970730781555176
],
... | Nc1cccc(-c2nc3ccccc3s2)c1 |
[
[
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,
1,
15,
15,
16,
15,
17,
14,
5,
14,
8
],
[
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,
0
],
[
0,
0,
0
],
[
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
],
[
7,
0,
2,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
0,
4,
28,
28,
3,
3,
3,
5,
5,
5,
6,
7,
8,
8,
9,
10,
35,
35,
11,
11,
12,
13,
14,
14,
15,
16,
37,
37,
17,
17,
18,
19,
20,
20,
21,
24,
23,
23,
25,
... | [
[
1.9075324535369873
],
[
1.9367680549621582
],
[
1.927783489227295
],
[
2.0284509658813477
],
[
2.216583728790283
],
[
1.9830905199050903
],
[
1.9075324535369873
],
[
1.827446460723877
],
[
1.873142123222351
],
[
1.9367680549621582
],
... | [
[
0,
1,
1,
2,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
1,
15,
15,
16,
15,
17,
14,
5,
14,
8
],
[
1,
0,
2,
1,
6,
5,
7,
6,
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,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
0,
0,
0
] | [
[
0,
0,
22,
22,
3,
3,
4,
29,
29,
5,
6,
7,
8,
8,
9,
10,
31,
31,
11,
11,
12,
13,
14,
14,
15,
18,
17,
17,
19,
19,
20,
20,
28,
30,
30,
21,
23,
23,
25,
25,
2... | [
[
1.9075324535369873
],
[
1.927783489227295
],
[
2.216583728790283
],
[
1.9830905199050903
],
[
1.9075324535369873
],
[
1.873142123222351
],
[
1.94023597240448
],
[
1.8498482704162598
],
[
2.367450714111328
],
[
1.842473030090332
],
[
... | CC(C)(OCc1coc2ccc(Cl)cc12)C(=O)O |
[
[
0,
1,
1,
2,
2,
3,
2,
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,
12,
18,
18,
19,
19,
20,
18,
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,
5,
5,
7,
7,
8,
8,
9,
10,
42,
42,
11,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
18,
55,
19,
19,
20,
21,
22,
22,
23,
24,
24,
34,
34,
25,
25... | [
[
1.989753007888794
],
[
2.182574987411499
],
[
1.9285297393798828
],
[
1.989753007888794
],
[
1.9322364330291748
],
[
2.182574987411499
],
[
2.1716787815093994
],
[
1.9285297393798828
],
[
2.1716787815093994
],
[
1.8687020540237427
],
... | [
[
0,
1,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
12,
18,
19,
20,
18,
21,
22,
23,
23,
24,
24,
... | [
[
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,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
1,
3,
3,
1,
4,
4,
4,
4,
4,
4
] | [
[
4,
3,
5,
6,
7,
8,
9,
10,
10,
11,
14,
14,
13,
13,
15,
15,
16,
47,
17,
17,
18,
19,
20,
21,
30,
22,
51,
23,
24,
25,
26,
27,
28,
50,
29,
31,
34,
46,
46,
35,
... | [
[
1.9322364330291748
],
[
2.1716787815093994
],
[
2.1716787815093994
],
[
1.8687020540237427
],
[
1.9322364330291748
],
[
2.0599708557128906
],
[
1.8687020540237427
],
[
2.0631306171417236
],
[
2.299342155456543
],
[
2.0599708557128906
],... | COC(=O)CC(N=C(O)c1ccc(-c2cn[nH]c2)c(OC)c1)c1ccccc1 |
[
[
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,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
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,
63,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
60,
11,
11,
12,
12,
12,
13,
16,
65,
15,
15,
15,
17,
17,
17,
18,
19,
20,
20,
21,
22,
56,
23,
23,
24,
25,
26... | [
[
2.086122989654541
],
[
2.0836668014526367
],
[
2.084794044494629
],
[
2.0950303077697754
],
[
2.086122989654541
],
[
2.1133666038513184
],
[
2.0934176445007324
],
[
2.084794044494629
],
[
2.1073555946350098
],
[
2.0934176445007324
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
7,
8,
7,
9,
9,
10,
10,
11,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
5,
5,
5,
5,
5,
4,
4,
2,
2,
0
] | [
[
0,
0,
2,
53,
3,
3,
4,
5,
6,
7,
8,
9,
50,
12,
55,
11,
11,
13,
13,
14,
15,
16,
17,
46,
18,
21,
22,
57,
57,
23,
24,
25,
26,
26,
27,
28,
59,
59,
29,
29,
3... | [
[
2.086122989654541
],
[
2.0836668014526367
],
[
2.084794044494629
],
[
2.0950303077697754
],
[
2.086122989654541
],
[
2.1133666038513184
],
[
2.0934176445007324
],
[
2.084794044494629
],
[
2.1073555946350098
],
[
2.0934176445007324
],
... | Fc1cccc(CC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)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,
12,
13,
13,
14,
6,
15,
15,
16,
16,
17,
17,
18,
18,
1,
17,
3,
14,
10
... | [
[
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
],... | [
[
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,
3,
5,
... | [
[
0,
0,
2,
37,
3,
3,
4,
4,
5,
6,
6,
39,
39,
7,
7,
10,
10,
9,
9,
11,
11,
12,
28,
13,
13,
14,
15,
16,
17,
18,
18,
19,
20,
41,
21,
21,
22,
23,
24,
25,
26,
... | [
[
2.2443275451660156
],
[
2.0917484760284424
],
[
1.9527112245559692
],
[
1.612580418586731
],
[
2.2443275451660156
],
[
1.9470847845077515
],
[
2.2550477981567383
],
[
1.9646157026290894
],
[
1.9527112245559692
],
[
2.1360721588134766
],... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
7,
8,
10,
11,
11,
12,
12,
13,
13,
14,
6,
15,
15,
16,
16,
17,
17,
18,
18,
1,
17,
3,
14,
10
],
[
1,
0,
2,
1,
3,
... | [
[
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,
0,
0,
1,
1,
2,
3,
3,
3,
3,
3,
0,
0,
0,
0
] | [
[
0,
0,
2,
31,
3,
3,
4,
4,
5,
6,
6,
33,
33,
7,
7,
10,
9,
9,
11,
11,
22,
14,
35,
15,
16,
17,
18,
19,
20,
34,
21,
23,
24,
25,
26,
26,
32,
32,
27,
28,
30,
... | [
[
2.2443275451660156
],
[
2.0917484760284424
],
[
1.9527112245559692
],
[
1.612580418586731
],
[
2.2443275451660156
],
[
1.9470847845077515
],
[
2.2550477981567383
],
[
1.9646157026290894
],
[
1.9527112245559692
],
[
2.1360721588134766
],... | Cc1cc2c(=O)n(CCSc3ncn[nH]3)cnc2s1 |
[
[
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,
17,
19,
19,
20,
10,
2... | [
[
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
],
[
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,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
51,
7,
7,
8,
9,
10,
10,
11,
12,
53,
53,
13,
13,
14,
14,
15,
16,
44,
17,
17,
18,
18,
19,
20,
40,
21,
21,
22,
22,
23,
26,
26,
25,
2... | [
[
1.935697078704834
],
[
2.0792040824890137
],
[
1.935697078704834
],
[
2.202099323272705
],
[
1.9868247509002686
],
[
2.0792040824890137
],
[
2.104802370071411
],
[
2.076261520385742
],
[
2.202099323272705
],
[
2.094189167022705
],
[
... | [
[
0,
1,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
10,
21,
21,
22,
8,
23,
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,
1,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
3,
3,
2,
2,
2
] | [
[
2,
43,
3,
4,
5,
6,
6,
7,
8,
45,
45,
9,
9,
10,
11,
36,
12,
12,
14,
32,
15,
15,
16,
17,
19,
20,
47,
21,
22,
23,
24,
24,
25,
28,
27,
27,
29,
29,
30,
46,
... | [
[
2.104802370071411
],
[
2.076261520385742
],
[
2.094189167022705
],
[
2.0953078269958496
],
[
2.104802370071411
],
[
2.1992928981781006
],
[
2.070340633392334
],
[
2.0953078269958496
],
[
1.9374934434890747
],
[
1.899011254310608
],
[
... | CCOc1ccc2nc(NC(=CC(=O)c3ccc(C)cc3)SC)sc2c1 |
[
[
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,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
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,
53,
53,
5,
5,
6,
7,
8,
8,
9,
10,
10,
44,
11,
11,
12,
55,
55,
13,
13,
14,
14,
15,
18,
17,
17,
19,
19,
20,
20,
54,
54,
21,
22,
22,
23,
23... | [
[
2.051452159881592
],
[
2.170870065689087
],
[
2.0275347232818604
],
[
2.051452159881592
],
[
2.1035542488098145
],
[
2.086801052093506
],
[
2.0264649391174316
],
[
2.170870065689087
],
[
2.084718704223633
],
[
2.107118606567383
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
8,
10,
10,
11,
12,
13,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
21,
22,
5,
23,
23,
24,
25,
26,
24,
2,
11,
... | [
[
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,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
7
] | [
[
2,
39,
3,
4,
5,
6,
7,
32,
8,
41,
9,
10,
10,
11,
14,
13,
13,
15,
15,
16,
40,
17,
20,
43,
21,
22,
23,
24,
24,
25,
28,
27,
27,
29,
29,
30,
42,
31,
33,
34,
... | [
[
2.1035542488098145
],
[
2.086801052093506
],
[
2.084718704223633
],
[
2.107118606567383
],
[
2.1035542488098145
],
[
2.069260835647583
],
[
2.107118606567383
],
[
2.1148524284362793
],
[
1.914981484413147
],
[
1.8008583784103394
],
[
... | COc1ccc(C2OC(=O)CC2C(=O)NCc2ccc(Cl)cc2)cc1OC |
[
[
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,
17,
18,
18,
19,
7,
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
],
[
6,
0,
3,
5,
... | [
[
0,
0,
2,
49,
3,
3,
4,
5,
6,
6,
7,
8,
8,
44,
9,
9,
10,
51,
51,
11,
11,
12,
12,
13,
14,
14,
38,
15,
15,
18,
18,
17,
17,
19,
19,
20,
53,
21,
21,
22,
22,
... | [
[
1.9438316822052002
],
[
1.9435818195343018
],
[
2.003082275390625
],
[
2.0070152282714844
],
[
1.9438316822052002
],
[
1.9218751192092896
],
[
2.002445936203003
],
[
2.003082275390625
],
[
1.9604761600494385
],
[
1.8809406757354736
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
7,
20,
20,
21,
21,
22,
4,
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,
1,
1,
1,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
1,
1,
1,
0,
0
] | [
[
0,
0,
2,
43,
3,
3,
4,
5,
6,
7,
38,
8,
45,
45,
9,
10,
11,
32,
14,
47,
15,
16,
16,
17,
18,
49,
49,
19,
19,
20,
21,
22,
22,
23,
26,
25,
25,
27,
27,
28,
2... | [
[
1.9438316822052002
],
[
1.9435818195343018
],
[
2.003082275390625
],
[
2.0070152282714844
],
[
1.9438316822052002
],
[
1.9218751192092896
],
[
2.002445936203003
],
[
2.003082275390625
],
[
1.8809406757354736
],
[
2.002445936203003
],
... | CN1CCN(C2CN(C(=O)c3cc4ccc(F)cc4[nH]3)CC2O)CC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
8,
10,
10,
11,
8,
12,
12,
13,
7,
2,
13,
2
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
5,
7... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
0,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
2,
3,
4,
27,
29,
5,
5,
5,
6,
7,
8,
9,
10,
10,
11,
12,
14,
14,
14,
26,
26,
26,
13,
13,
15,
15,
18,
22,
17,
17,
17,
19,
19,
19,
21,
23,
23,
23,... | [
[
1.9946341514587402
],
[
1.9253780841827393
],
[
1.8392924070358276
],
[
1.9263412952423096
],
[
1.9946341514587402
],
[
2.013847827911377
],
[
1.8943954706192017
],
[
1.9099171161651611
],
[
1.9253780841827393
],
[
1.9223324060440063
],... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
10,
11,
8,
12,
12,
13,
7,
2,
13,
2
],
[
1,
0,
3,
2,
4,
3,
5,
4,
6,
5,
7,
6,
8,
6,
9,
8,
11... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
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,
1,
1
] | [
[
2,
23,
25,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
12,
12,
22,
22,
11,
11,
13,
13,
18,
15,
15,
19,
19,
20,
24,
24,
21
],
[
4,
11,
21,
23,
25,
6,
3,
8,
5,
10,
... | [
[
2.013847827911377
],
[
1.8943954706192017
],
[
1.9099171161651611
],
[
1.9223324060440063
],
[
1.9867082834243774
],
[
1.9835917949676514
],
[
2.013847827911377
],
[
1.9854155778884888
],
[
1.9835917949676514
],
[
1.8509995937347412
],
... | COC12CCCC(C1)C(C)(CI)OO2 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
5,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
5,
7,
6,
8,
6,
1,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],... | [
[
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
],
[
6,
0,
2,
5,
... | [
[
0,
0,
2,
17,
17,
3,
3,
4,
5,
6,
7,
8,
8,
16,
16,
9,
10,
10,
11,
11,
13,
13,
15,
15
],
[
2,
17,
4,
9,
10,
1,
17,
6,
3,
8,
5,
16,
10,
1,
2,
7,
12,
... | [
[
2.169637680053711
],
[
2.249861240386963
],
[
1.840617299079895
],
[
1.9512208700180054
],
[
2.183067798614502
],
[
2.169637680053711
],
[
1.863661289215088
],
[
1.9342702627182007
],
[
1.840617299079895
],
[
1.8349846601486206
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
5,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
5,
7,
6,
8,
6,
1,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
17,
17,
3,
3,
4,
5,
6,
7,
8,
8,
16,
16,
9,
10,
10,
11,
11,
13,
13,
15,
15
],
[
2,
17,
4,
9,
10,
1,
17,
6,
3,
8,
5,
16,
10,
1,
2,
7,
12,
... | [
[
2.169637680053711
],
[
2.249861240386963
],
[
1.840617299079895
],
[
1.9512208700180054
],
[
2.183067798614502
],
[
2.169637680053711
],
[
1.863661289215088
],
[
1.9342702627182007
],
[
1.840617299079895
],
[
1.8349846601486206
],
[
... | Cn1ccnc1[N+](=O)[O-] |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
5,
12,
12,
13,
12,
14,
14,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
3,
6,
5,
... | [
[
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
],
[
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
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
29,
3,
3,
4,
4,
5,
8,
8,
7,
7,
9,
9,
10,
22,
22,
11,
11,
12,
13,
14,
15,
16,
16,
17,
19,
19,
21,
21,
23,
23,
26,
25,
25,
28,
28,
27,
27
],
[
... | [
[
2.1032822132110596
],
[
2.1027796268463135
],
[
2.116171360015869
],
[
2.1155457496643066
],
[
2.1032822132110596
],
[
2.0756709575653076
],
[
2.06654691696167
],
[
2.0894851684570312
],
[
2.116171360015869
],
[
2.106210708618164
],
[... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
8,
9,
9,
10,
9,
11,
5,
12,
12,
13,
12,
14,
14,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
3,
9,
8,
10,
9,
11,
9,
12,
5,
... | [
[
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
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
1,
2,
3,
3,
3,
3,
0,
0,
0
] | [
[
0,
0,
2,
23,
3,
3,
4,
4,
5,
8,
7,
7,
9,
9,
16,
16,
10,
10,
13,
13,
15,
15,
17,
20,
19,
19,
22,
22,
21,
21
],
[
2,
23,
4,
21,
1,
23,
6,
8,
3,
16,
5... | [
[
2.1032822132110596
],
[
2.1027796268463135
],
[
2.116171360015869
],
[
2.1155457496643066
],
[
2.1032822132110596
],
[
2.0756709575653076
],
[
2.06654691696167
],
[
2.0894851684570312
],
[
2.116171360015869
],
[
2.077510356903076
],
[... | Cc1cc(C)c(COCC(=O)O)c(C)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
2,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
8,
11,
11,
12,
12,
13,
13,
14,
14,
15,
13,
16,
16,
17,
17,
18,
18,
19,
18,
20,
17,
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
],
[
6,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
4,
8,
8,
5,
5,
7,
9,
9,
12,
11,
11,
13,
13,
14,
14,
15,
16,
20,
20,
17,
17,
19,
21,
21,
22,
43,
23,
23,
24,
24,
25,
26,
30,
27,
27,
29,
31... | [
[
1.952204942703247
],
[
2.043980598449707
],
[
2.1776132583618164
],
[
1.952204942703247
],
[
1.9499225616455078
],
[
2.1177597045898438
],
[
2.0538387298583984
],
[
2.043980598449707
],
[
2.061558723449707
],
[
1.9499225616455078
],
[... | [
[
0,
1,
3,
4,
5,
6,
5,
7,
8,
9,
9,
10,
11,
12,
12,
13,
14,
15,
13,
16,
16,
17,
18,
19,
18,
20,
17,
21,
21,
11
],
[
1,
0,
4,
3,
6,
5,
7,
5,
9,
8,
10,... | [
[
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
],
[
0,
0,
1
],
[
2,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
5,
5,
7,
7,
7,
5
] | [
[
5,
7,
8,
11,
12,
29,
13,
14,
15,
18,
19,
20,
21,
26,
23,
25,
28,
27
],
[
6,
4,
10,
9,
14,
27,
29,
18,
13,
20,
15,
26,
19,
28,
24,
22,
12,
21
]
] | [
[
2.111290454864502
],
[
2.111290454864502
],
[
3.072014570236206
],
[
3.072014570236206
],
[
1.9775307178497314
],
[
2.0327136516571045
],
[
2.1910593509674072
],
[
2.2006092071533203
],
[
1.9775307178497314
],
[
2.023991107940674
],
[... | CCN(CC)C(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1 |
[
[
0,
1,
1,
2,
1,
3,
1,
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,
17,
19,
19,
20,
7,
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
],
[
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
],
[
6,
0,
3,
5,
... | [
[
0,
0,
0,
6,
6,
3,
3,
3,
5,
5,
5,
7,
7,
7,
8,
51,
51,
9,
9,
10,
10,
11,
12,
12,
55,
13,
13,
14,
14,
40,
50,
50,
15,
15,
16,
17,
17,
18,
18,
19,
22,
... | [
[
1.8594858646392822
],
[
1.934672236442566
],
[
1.9302634000778198
],
[
2.06294584274292
],
[
2.259092092514038
],
[
1.8594858646392822
],
[
1.8594820499420166
],
[
1.9474512338638306
],
[
1.934672236442566
],
[
1.8594820499420166
],
[... | [
[
0,
1,
1,
2,
1,
3,
4,
5,
5,
6,
6,
7,
7,
8,
10,
11,
10,
12,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
7,
21,
21,
22,
22,
23,
22,
24,
22,
25,
8,
... | [
[
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,
1,
2,
3,
3,
3,
4,
5,
5,
5,
5,
5,
5,
5,
1,
1,
1,
1,
1
] | [
[
0,
0,
3,
3,
5,
5,
6,
41,
7,
8,
8,
9,
10,
10,
45,
11,
11,
12,
30,
40,
13,
13,
15,
17,
18,
43,
19,
20,
21,
22,
22,
23,
26,
25,
25,
27,
27,
28,
42,
29,
3... | [
[
1.8594858646392822
],
[
1.934672236442566
],
[
1.8594858646392822
],
[
1.8594820499420166
],
[
1.934672236442566
],
[
1.8594820499420166
],
[
1.8133938312530518
],
[
1.8278868198394775
],
[
1.961122751235962
],
[
1.9748706817626953
],
... | CC(C)(C)n1nc2c(c1NC(=O)COc1ccc(F)cc1)CS(=O)(=O)C2 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
4,
15,
15,
16,
16,
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,
1
],... | [
[
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
],
[
6,
0,
3,
5,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
0,
4,
69,
69,
69,
3,
3,
3,
5,
5,
5,
6,
6,
7,
8,
8,
28,
28,
9,
9,
12,
11,
11,
13,
13,
14,
14,
15,
16,
73,
17,
17,
18,
19,
20,
20,
21,
24,
23,
... | [
[
1.8565951585769653
],
[
1.909206509590149
],
[
2.01045298576355
],
[
1.8420048952102661
],
[
1.8439562320709229
],
[
1.9469493627548218
],
[
2.047423839569092
],
[
1.8565951585769653
],
[
1.861164927482605
],
[
2.0016746520996094
],
[... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
4,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
20,
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,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0,
4,
67,
67,
67,
3,
3,
3,
5,
5,
5,
6,
6,
7,
8,
8,
28,
9,
9,
12,
11,
11,
13,
13,
14,
14,
15,
16,
71,
17,
17,
18,
19,
20,
20,
21,
24,
23,
23,
... | [
[
1.8565951585769653
],
[
1.909206509590149
],
[
2.01045298576355
],
[
1.8420048952102661
],
[
1.8439562320709229
],
[
1.9469493627548218
],
[
2.047423839569092
],
[
1.8565951585769653
],
[
1.861164927482605
],
[
2.0016746520996094
],
[... | CC1(C)NC(C(O)=NC2CCC(O)CC2)C(c2cccc(Cl)c2F)C12C(O)=Nc1cc(Cl)ccc12 |
[
[
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,
9,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
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
],... | [
[
6,
0,
1,
4,
0,
0,
1,
0,
0
],
[
6,
0,
2,
6,
0,
0,
0,
0,
0
],
[
6,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
53,
7,
7,
8,
9,
10,
10,
11,
12,
12,
48,
13,
13,
14,
55,
15,
15,
16,
16,
17,
18,
18,
30,
30,
19,
19,
20,
57,
21,
21,
22,
23,
24,
2... | [
[
3.129361152648926
],
[
1.9587271213531494
],
[
3.129361152648926
],
[
2.0946879386901855
],
[
2.111666679382324
],
[
1.9587271213531494
],
[
2.107332468032837
],
[
2.1004889011383057
],
[
2.0946879386901855
],
[
2.076154947280884
],
[... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
9,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
21,
23,
16,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
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
],... | [
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
2,
2,
2,
2,
2,
2,
1,
3,
3,
3,
3,
3,
3,
3,
1,
0,
0
] | [
[
0,
2,
3,
4,
4,
5,
6,
47,
7,
7,
8,
9,
10,
11,
42,
12,
49,
13,
14,
15,
26,
16,
51,
17,
18,
19,
20,
21,
22,
23,
24,
50,
25,
27,
40,
28,
53,
29,
30,
31,
3... | [
[
3.129361152648926
],
[
1.9587271213531494
],
[
3.129361152648926
],
[
2.0946879386901855
],
[
2.111666679382324
],
[
1.9587271213531494
],
[
2.107332468032837
],
[
2.1004889011383057
],
[
2.0946879386901855
],
[
2.076154947280884
],
[... | [N-]=[N+]=Nc1ccc(-c2nc(-c3ccncc3)c(-c3cccc(I)c3)[nH]2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
2,
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,
16,
17,
17,
18,
10,
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,
61,
9,
9,
10,
11,
12,
12,
13,
14,
14,
63,
63,
15,
15,
18,
18,
17,
17,
19,
19,
20,
36,
36,
21,
21,
22,
23,
24,
24,
25,... | [
[
1.9889250993728638
],
[
2.198427438735962
],
[
1.9328354597091675
],
[
1.9889250993728638
],
[
2.1416943073272705
],
[
2.0561411380767822
],
[
2.198427438735962
],
[
2.1518948078155518
],
[
1.9328354597091675
],
[
2.1518948078155518
],
... | [
[
0,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
10,
19,
21,
22,
22,
23,
22,
24,
24,
25,
24,
26,
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,
1,
1,
2,
2,
2,
2,
2,
2,
2,
3,
3,
4,
4,
4,
4,
4,
4,
2,
5,
6,
6,
6,
6,
6,
6,
6,
2,
2,
2
] | [
[
4,
49,
5,
6,
7,
8,
8,
9,
10,
10,
51,
51,
11,
11,
14,
13,
13,
15,
15,
28,
18,
53,
19,
20,
21,
22,
23,
24,
25,
26,
52,
27,
29,
42,
30,
30,
34,
34,
34,
33,
... | [
[
2.0930962562561035
],
[
2.111233711242676
],
[
2.08530855178833
],
[
2.0890612602233887
],
[
2.0930962562561035
],
[
2.116678237915039
],
[
2.1128993034362793
],
[
2.0890612602233887
],
[
2.0752925872802734
],
[
2.0386099815368652
],
... | COC(=O)c1ccc2c(=O)n(CCN3CCOCC3)c(SCC(=O)C(C)(C)C)nc2c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
10,
11,
6,
12,
12,
13,
13,
14,
12,
15,
15,
16,
16,
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
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
1,
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,
10,
10,
45,
45,
11,
11,
12,
22,
22,
13,
13,
14,
14,
15,
18,
17,
17,
19,
19,
21,
23,
23,
24,
28,
28,
25,
25,
27,
29,
29,
... | [
[
1.9383089542388916
],
[
1.9407153129577637
],
[
1.9383089542388916
],
[
1.9070380926132202
],
[
1.9407153129577637
],
[
1.983660101890564
],
[
1.9070380926132202
],
[
2.052985668182373
],
[
2.102477788925171
],
[
1.983660101890564
],
... | [
[
0,
1,
2,
3,
5,
6,
8,
9,
10,
11,
6,
12,
13,
14,
12,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
20,
5,
19,
15
],
[
1,
0,
3,
2,
6,
5,
9,
8,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
3,
7,
7,
3,
3,
3,
3,
3,
3,
8,
8
] | [
[
4,
29,
5,
10,
11,
14,
14,
15,
16,
31,
31,
17,
17,
18,
19,
20,
21,
22,
22,
30,
30,
23,
24,
28,
25,
25
],
[
10,
25,
29,
14,
5,
16,
31,
11,
18,
23,
24,
15,
3... | [
[
2.0993614196777344
],
[
2.0273351669311523
],
[
2.1158809661865234
],
[
2.090320110321045
],
[
2.0993614196777344
],
[
2.360154867172241
],
[
2.067295551300049
],
[
2.090320110321045
],
[
1.8571573495864868
],
[
1.9021004438400269
],
... | CNCCOc1c(NC(=O)NC)c(OC)c2ccoc2c1OC |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
8,
10,
8,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
17,
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
],
[
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,
1,
1
],
[
5,
0,
3,
5,
1,
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,
46,
46,
13,
13,
14,
14,
14,
15,
20,
20,
17,
17,
17,
19,
19,
19,
21,
21,
21,
22,
57,
57,
23... | [
[
2.0445570945739746
],
[
2.1963088512420654
],
[
1.996083378791809
],
[
2.0445570945739746
],
[
2.0935049057006836
],
[
2.1063921451568604
],
[
2.1963088512420654
],
[
2.090750217437744
],
[
2.058062791824341
],
[
2.100161552429199
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
4,
6,
8,
9,
8,
10,
8,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
6,
... | [
[
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
],
[
1,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
1,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
1,
4,
4,
1
] | [
[
2,
47,
3,
4,
4,
5,
8,
7,
7,
9,
9,
40,
14,
14,
11,
11,
13,
13,
15,
15,
16,
49,
49,
17,
17,
18,
18,
19,
20,
51,
51,
21,
21,
22,
22,
23,
26,
26,
25,
25,
... | [
[
2.0935049057006836
],
[
2.1063921451568604
],
[
2.090750217437744
],
[
2.058062791824341
],
[
2.100161552429199
],
[
2.0935049057006836
],
[
2.0908713340759277
],
[
2.058062791824341
],
[
2.1244616508483887
],
[
2.100161552429199
],
[... | COc1cc(Cl)c(NS(=O)(=O)c2cc3[nH]c(=O)c(=O)[nH]c3cc2C)c(OC)c1 |
[
[
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,
13,
14,
14,
15,
15,
16,
15,
17,
15,
18,
14,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
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,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
2,
67,
67,
3,
3,
4,
48,
5,
5,
6,
7,
8,
8,
9,
10,
71,
11,
11,
12,
13,
14,
14,
15,
16,
44,
17,
17,
18,
18,
19,
22,
22,
21,
21,
23,
23,
24,
73,
... | [
[
2.2256903648376465
],
[
2.228609085083008
],
[
2.147312641143799
],
[
1.9500247240066528
],
[
1.832007646560669
],
[
2.3139638900756836
],
[
2.2256903648376465
],
[
1.8288511037826538
],
[
2.0939550399780273
],
[
1.8174560070037842
],
... | [
[
0,
1,
1,
2,
5,
6,
6,
7,
7,
8,
10,
11,
12,
13,
13,
14,
15,
16,
15,
17,
15,
18,
14,
19,
19,
20,
20,
21,
21,
22,
8,
23,
23,
24,
2,
25,
25,
26,
26,
27,
28... | [
[
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
],
[
1,
0,
1
],... | [
0,
0,
0,
1,
2,
3,
3,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
6,
6,
6,
6,
3,
3,
0,
0,
0,
8,
8,
8,
8,
8,
8
] | [
[
0,
0,
2,
51,
3,
3,
34,
4,
55,
5,
6,
7,
8,
9,
30,
12,
57,
57,
13,
14,
15,
22,
17,
17,
19,
19,
21,
21,
23,
24,
25,
26,
26,
56,
27,
29,
29,
31,
32,
54,
3... | [
[
2.2256903648376465
],
[
2.228609085083008
],
[
1.9500247240066528
],
[
1.832007646560669
],
[
2.2256903648376465
],
[
1.8288511037826538
],
[
1.8174560070037842
],
[
1.9742730855941772
],
[
1.9713249206542969
],
[
1.9171897172927856
],
... | Cc1c(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n[nH]c1-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,
14,
15,
15,
16,
16,
17,
11,
18,
18,
19,
7,
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
],
[
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,
4,
5,
2,
0,
2,
0,
0
],
[
7,
0,
2,
5,
... | [
[
0,
2,
3,
4,
5,
6,
7,
8,
8,
9,
10,
65,
11,
11,
12,
12,
13,
14,
14,
38,
38,
15,
15,
16,
67,
17,
17,
18,
19,
20,
20,
21,
22,
22,
34,
23,
23,
24,
71,
25,
... | [
[
1.974461317062378
],
[
1.9651100635528564
],
[
1.974461317062378
],
[
1.891982078552246
],
[
1.9651100635528564
],
[
1.9495069980621338
],
[
1.891982078552246
],
[
2.2367937564849854
],
[
2.0231218338012695
],
[
1.9495069980621338
],
... | [
[
0,
1,
2,
3,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
11,
18,
18,
19,
7,
20,
21,
22,
22,
23,
23,
24,
26,
27,
26,
28,
28... | [
[
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,
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
4,
4,
3,
6,
6,
6,
6,
7,
8,
8,
8,
8,
6,
6,
3
] | [
[
4,
49,
5,
6,
7,
28,
8,
51,
9,
10,
11,
12,
13,
24,
14,
55,
15,
16,
17,
18,
19,
20,
21,
22,
54,
23,
25,
26,
50,
27,
29,
46,
30,
53,
31,
32,
33,
34,
35,
42,
... | [
[
1.8043534755706787
],
[
1.7855015993118286
],
[
2.0230491161346436
],
[
1.9000998735427856
],
[
1.8043534755706787
],
[
1.899587869644165
],
[
2.103003978729248
],
[
2.1012215614318848
],
[
2.0755419731140137
],
[
2.1130635738372803
],
... | COCCOc1nc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(NC(=O)CCl)cc2)n1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
5,
7,
5,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
11,
14,
10,
15,
15,
16,
16,
17,
17,
1,
17,
8
],
[
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,
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,
35,
35,
3,
3,
3,
5,
5,
5,
6,
7,
8,
8,
8,
9,
14,
14,
11,
11,
11,
13,
13,
13,
15,
15,
15,
16,
37,
37,
17,
17,
18,
18,
19,
20,
20,
20,
28,
... | [
[
1.8901307582855225
],
[
1.9182668924331665
],
[
1.8970582485198975
],
[
1.9541492462158203
],
[
2.1377217769622803
],
[
2.0794427394866943
],
[
1.8901307582855225
],
[
1.8568356037139893
],
[
1.9525260925292969
],
[
1.9182668924331665
]... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
5,
7,
5,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
11,
14,
10,
15,
15,
16,
16,
17,
17,
1,
17,
8
],
[
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,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0,
4,
35,
35,
3,
3,
3,
5,
5,
5,
6,
7,
8,
8,
8,
9,
14,
14,
11,
11,
11,
13,
13,
13,
15,
15,
15,
16,
37,
37,
17,
17,
18,
18,
19,
20,
20,
20,
28,
... | [
[
1.8901307582855225
],
[
1.9182668924331665
],
[
1.8970582485198975
],
[
1.9541492462158203
],
[
2.1377217769622803
],
[
2.0794427394866943
],
[
1.8901307582855225
],
[
1.8568356037139893
],
[
1.9525260925292969
],
[
1.9182668924331665
]... | CC1(C)CCC(C)(C)c2cc([Si](C)(O)O)ccc21 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
7,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
15,
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,
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,
3,
5,
... | [
[
0,
2,
2,
3,
6,
6,
5,
5,
7,
7,
8,
8,
57,
57,
9,
9,
12,
12,
11,
11,
13,
13,
14,
28,
28,
15,
15,
16,
16,
17,
18,
61,
19,
19,
20,
21,
22,
23,
24,
25,
26,
... | [
[
1.9859161376953125
],
[
2.2050392627716064
],
[
1.9178189039230347
],
[
1.9859161376953125
],
[
2.15503191947937
],
[
1.9933494329452515
],
[
2.2050392627716064
],
[
2.159379482269287
],
[
1.9178189039230347
],
[
2.159379482269287
],
... | [
[
0,
1,
2,
3,
2,
4,
4,
5,
5,
6,
5,
7,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
7,
15,
15,
16,
17,
18,
18,
19,
18,
20,
15,
21,
21,
22,
23,
24,
24,
25,
25,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
2,
3,
3,
3,
3,
3,
3,
1,
1,
4,
4,
4,
4,
1,
1,
5,
5,
5,
5,
5,
5
] | [
[
4,
4,
3,
5,
6,
6,
47,
7,
7,
10,
9,
9,
11,
11,
22,
22,
12,
51,
13,
14,
15,
16,
17,
18,
19,
20,
50,
21,
23,
32,
25,
25,
26,
26,
29,
29,
31,
31,
33,
33,
... | [
[
2.15503191947937
],
[
1.9933494329452515
],
[
2.159379482269287
],
[
2.159379482269287
],
[
2.130244731903076
],
[
2.0732455253601074
],
[
1.9981105327606201
],
[
2.15503191947937
],
[
2.1346163749694824
],
[
2.0723578929901123
],
[
... | COC(=O)C1=C(C)N(Cc2ccccc2)C(NCC(C)C)=NC1c1ccccc1 |
[
[
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,
17,
18,
18,
19,
17,
20,
20,
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
],
[
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
],
[
15,
0,
2,
5,
0,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
2,
3,
4,
5,
6,
6,
7,
8,
49,
49,
9,
9,
10,
10,
11,
12,
53,
53,
13,
13,
14,
14,
15,
16,
16,
55,
17,
17,
18,
18,
42,
52,
52,
19,
19,
20,
20,
21,
21,
2... | [
[
2.1689419746398926
],
[
1.9209421873092651
],
[
2.1689419746398926
],
[
1.71559476852417
],
[
1.9209421873092651
],
[
1.9983611106872559
],
[
2.0892934799194336
],
[
1.71559476852417
],
[
2.0076537132263184
],
[
2.0931124687194824
],
... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
14,
15,
15,
16,
16,
17,
18,
19,
17,
20,
20,
21,
9,
22,
22,
23,
23,
24,
13,
... | [
[
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
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
3,
3,
2,
2,
2
] | [
[
0,
3,
4,
41,
5,
6,
6,
7,
8,
45,
45,
9,
9,
10,
10,
11,
12,
12,
47,
13,
13,
14,
14,
34,
44,
44,
15,
15,
16,
16,
17,
17,
20,
19,
19,
40,
21,
21,
22,
43,
... | [
[
2.1689419746398926
],
[
2.1689419746398926
],
[
2.0076537132263184
],
[
2.0931124687194824
],
[
2.1935627460479736
],
[
2.120905637741089
],
[
2.2006630897521973
],
[
2.0076537132263184
],
[
1.582067847251892
],
[
1.9366521835327148
],
... | C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCC3 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
4,
17,
17,
18,
17,
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,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
15,
0,
2,
5,
0,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
4,
41,
41,
5,
5,
6,
6,
7,
8,
32,
32,
9,
9,
10,
10,
11,
14,
13,
13,
15,
15,
16,
16,
17,
18,
43,
43,
19,
19,
20,
20,
21,
24,
23,
23,
25,
25,... | [
[
2.085359811782837
],
[
2.2203335762023926
],
[
2.128571033477783
],
[
2.085359811782837
],
[
1.6232600212097168
],
[
2.0416815280914307
],
[
2.118708848953247
],
[
2.2203335762023926
],
[
1.9340747594833374
],
[
1.9449867010116577
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
4,
17,
17,
18,
17,
19,
19,
20,
19,
2,
15,
9
],
[
1,
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,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
2,
3,
3,
3,
3,
3,
3,
3,
3,
0,
0,
0,
0
] | [
[
0,
2,
2,
3,
4,
35,
35,
5,
5,
6,
7,
26,
26,
8,
11,
12,
37,
37,
13,
14,
14,
15,
18,
17,
17,
19,
19,
20,
21,
22,
22,
36,
23,
25,
25,
27,
30,
30,
29,
29,
... | [
[
2.085359811782837
],
[
2.2203335762023926
],
[
2.128571033477783
],
[
2.085359811782837
],
[
1.6232600212097168
],
[
2.0416815280914307
],
[
2.118708848953247
],
[
2.2203335762023926
],
[
1.9340747594833374
],
[
1.8209267854690552
],
... | CN=C1SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C |
[
[
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,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
10,
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,
49,
49,
11,
11,
12,
12,
13,
14,
51,
51,
15,
15,
16,
17,
18,
18,
19,
20,
20,
40,
21,
21,
24,
24,
23,
23,
25,
25... | [
[
1.9227862358093262
],
[
2.029472827911377
],
[
1.9227862358093262
],
[
2.1580514907836914
],
[
1.9489309787750244
],
[
2.029472827911377
],
[
2.1148030757904053
],
[
2.222566843032837
],
[
2.1580514907836914
],
[
2.17617130279541
],
[... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
10,
21,
21,
22,
22,
23,
23,
24,
23,
5,
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,
4,
4,
5,
5,
5,
5,
5,
5,
5,
5,
3,
3,
3,
3
] | [
[
4,
39,
39,
5,
6,
6,
7,
8,
41,
41,
9,
9,
10,
11,
12,
13,
30,
16,
43,
43,
17,
18,
18,
19,
22,
21,
21,
23,
23,
24,
25,
26,
26,
42,
27,
29,
29,
31,
32,
32,
... | [
[
1.6197266578674316
],
[
1.95083749294281
],
[
2.163949728012085
],
[
1.9457917213439941
],
[
2.101364850997925
],
[
1.9678815603256226
],
[
1.6197266578674316
],
[
1.9941668510437012
],
[
2.0316474437713623
],
[
1.9404922723770142
],
... | CCOC(=O)c1sc2ncc(C(=O)c3cc(F)ccc3O)cc2c1C |
[
[
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,
16,
18,
14,
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
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
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,
63,
63,
5,
5,
6,
6,
7,
8,
48,
9,
9,
10,
10,
11,
12,
65,
65,
13,
13,
14,
15,
16,
16,
17,
18,
44,
44,
19,
19,
20,
20,
21,
22,
67,
23,
23,... | [
[
2.0388104915618896
],
[
2.1888625621795654
],
[
2.028508424758911
],
[
2.0388104915618896
],
[
2.103120803833008
],
[
2.127107858657837
],
[
2.0956125259399414
],
[
2.1888625621795654
],
[
2.065669298171997
],
[
2.1117911338806152
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
16,
17,
16,
18,
14,
19,
20,
21,
19,
22,
9,
23,
23,
24,
4,
25,
25,
26,
26,
... | [
[
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
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
3,
4,
5,
5,
5,
3,
6,
6,
3,
2,
2,
1,
1,
1,
7,
8,
8,
8
] | [
[
2,
47,
3,
4,
4,
5,
36,
7,
7,
8,
49,
49,
9,
10,
11,
12,
13,
32,
32,
14,
14,
16,
51,
17,
17,
18,
19,
20,
21,
26,
23,
25,
27,
30,
50,
50,
31,
48,
33,
35,
... | [
[
2.103120803833008
],
[
2.127107858657837
],
[
2.065669298171997
],
[
2.1117911338806152
],
[
2.09344482421875
],
[
2.103120803833008
],
[
2.097050189971924
],
[
2.1117911338806152
],
[
2.0778682231903076
],
[
1.8343464136123657
],
[
... | COc1cc(C=C2CCC(=Cc3ccc(OC(C)=O)c(OC)c3)C2=O)ccc1OC(C)=O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
3,
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
],
[
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,
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,
3,
5,
... | [
[
0,
0,
2,
49,
3,
3,
4,
4,
5,
6,
6,
16,
7,
7,
8,
51,
9,
9,
10,
11,
12,
13,
14,
50,
50,
15,
17,
17,
18,
18,
19,
20,
20,
46,
21,
21,
22,
53,
23,
23,
24,
... | [
[
2.100107192993164
],
[
2.050018072128296
],
[
2.0356087684631348
],
[
2.0481574535369873
],
[
2.100107192993164
],
[
2.133035659790039
],
[
2.096973419189453
],
[
2.137559175491333
],
[
2.0356087684631348
],
[
2.170870542526245
],
[
... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
3,
9,
9,
10,
11,
12,
12,
13,
13,
14,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
14,
22,
22,
23,
10,
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,
1,
1,
1,
1,
1,
0,
0,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
2,
2,
0
] | [
[
0,
0,
2,
41,
3,
3,
4,
5,
14,
6,
43,
7,
8,
9,
10,
11,
12,
42,
13,
15,
16,
17,
38,
18,
45,
19,
20,
21,
22,
23,
34,
24,
47,
25,
26,
27,
28,
29,
30,
31,
3... | [
[
2.100107192993164
],
[
2.050018072128296
],
[
2.0356087684631348
],
[
2.0481574535369873
],
[
2.100107192993164
],
[
2.133035659790039
],
[
2.137559175491333
],
[
2.0356087684631348
],
[
2.0403356552124023
],
[
1.92484450340271
],
[
... | Cc1cc(-c2nccs2)nc(C2CCN(Cc3ccncc3)CC2)n1 |
[
[
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
22,
22,
3,
3,
4,
5,
6,
6,
7,
8,
57,
9,
9,
10,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
20,
19,
19,
56,
56,
21,
21,
23,
23,
24,
59,
25,
25,
26,... | [
[
2.1576313972473145
],
[
2.0932750701904297
],
[
2.117147922515869
],
[
2.134089946746826
],
[
2.0659799575805664
],
[
2.1576313972473145
],
[
2.0318057537078857
],
[
1.9347492456436157
],
[
2.117147922515869
],
[
2.099111557006836
],
... | [
[
0,
1,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
9,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
20,
22,
22,
23,
22,
24,
24,
25,
25,
... | [
[
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,
2,
3,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
4,
4
] | [
[
2,
47,
3,
4,
5,
6,
6,
7,
10,
10,
9,
9,
11,
11,
14,
13,
13,
46,
15,
15,
16,
49,
17,
18,
19,
20,
21,
42,
22,
51,
23,
24,
24,
25,
26,
53,
53,
27,
27,
28,
... | [
[
2.1045241355895996
],
[
2.104621648788452
],
[
2.075681447982788
],
[
2.097837448120117
],
[
2.1045241355895996
],
[
2.055694580078125
],
[
2.0897626876831055
],
[
2.097837448120117
],
[
2.1369593143463135
],
[
2.0938220024108887
],
[... | O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc(-c2nc3cc(F)c(F)cc3[nH]2)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,
12,
13,
7,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
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
],... | [
[
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
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
59,
3,
3,
4,
5,
6,
6,
7,
8,
8,
54,
9,
9,
10,
61,
11,
11,
12,
12,
13,
14,
14,
26,
26,
15,
15,
16,
63,
17,
17,
18,
19,
20,
21,
22,
23,
24,
62,
... | [
[
2.054245948791504
],
[
2.054226875305176
],
[
2.0321929454803467
],
[
2.0323166847229004
],
[
2.054245948791504
],
[
2.1738786697387695
],
[
2.1794986724853516
],
[
2.0321929454803467
],
[
2.1560776233673096
],
[
1.9684092998504639
],
... | [
[
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,
15,
16,
16,
17,
17,
18,
20,
21,
21,
22,
22,
23,
23,
24,
24,
... | [
[
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,
2,
2,
2,
2,
2,
1,
1,
1,
1,
1,
3,
4,
4,
4,
4,
4,
4,
1,
1,
0,
0
] | [
[
0,
0,
2,
51,
3,
3,
4,
5,
6,
7,
46,
8,
53,
9,
10,
11,
22,
22,
12,
55,
13,
14,
15,
16,
17,
18,
19,
20,
54,
21,
23,
24,
57,
57,
25,
25,
26,
27,
28,
29,
3... | [
[
2.054245948791504
],
[
2.054226875305176
],
[
2.0321929454803467
],
[
2.0323166847229004
],
[
2.054245948791504
],
[
2.1738786697387695
],
[
2.1794986724853516
],
[
2.0321929454803467
],
[
1.9684092998504639
],
[
2.1794986724853516
],
... | Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4ccccc4)c3n2)cn1 |
[
[
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,
16,
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
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
6,
0,
3,
5,
2,
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
],
[
7,
0,
2,
5,
... | [
[
0,
0,
2,
65,
3,
3,
4,
4,
5,
6,
58,
7,
7,
8,
8,
9,
10,
67,
67,
11,
11,
12,
13,
14,
14,
15,
16,
52,
17,
17,
18,
18,
19,
20,
69,
69,
21,
21,
22,
23,
24,
... | [
[
2.1059088706970215
],
[
2.0311014652252197
],
[
2.063286066055298
],
[
2.0508463382720947
],
[
2.1059088706970215
],
[
2.145693063735962
],
[
2.1427769660949707
],
[
2.0941355228424072
],
[
2.063286066055298
],
[
2.0455639362335205
],
... | [
[
0,
1,
1,
2,
2,
3,
5,
6,
6,
7,
7,
8,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
19,
20,
20,
21,
21,
22,
22,
23,
22,
24,
24,
25,
25,
26,
8,
27,
27,... | [
[
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,
1,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
5,
5,
6,
7,
7,
7,
7,
7,
7,
7,
7,
2,
2,
2,
0,
0,
0
] | [
[
0,
0,
2,
51,
3,
3,
4,
5,
44,
6,
53,
53,
7,
8,
9,
10,
11,
38,
12,
55,
13,
14,
15,
16,
17,
18,
19,
20,
54,
21,
24,
57,
57,
25,
26,
27,
28,
28,
29,
32,
3... | [
[
2.1059088706970215
],
[
2.0311014652252197
],
[
2.063286066055298
],
[
2.0508463382720947
],
[
2.1059088706970215
],
[
2.145693063735962
],
[
2.0941355228424072
],
[
2.063286066055298
],
[
2.0505762100219727
],
[
2.0881829261779785
],
... | Nc1cc(Oc2ccc(Nc3ncncc3C(=O)Nc3ccc(F)cc3F)cc2F)ccn1 |
[
[
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,
18,
20,
14,
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
],
[
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,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
45,
45,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
47,
47,
11,
11,
12,
12,
13,
14,
14,
26,
26,
15,
15,
16,
49,
17,
17,
18,
19,
20,
21,
22,
23,
24,
48,
48... | [
[
2.0857105255126953
],
[
2.090010643005371
],
[
2.1015896797180176
],
[
2.0644822120666504
],
[
2.101235866546631
],
[
2.0857105255126953
],
[
2.1073975563049316
],
[
2.0870604515075684
],
[
2.1015896797180176
],
[
2.100360631942749
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
7,
14,
16,
17,
18,
19,
18,
20,
14,
21,
21,
22,
22,
1,
22,
5,
13,
8
... | [
[
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,
0,
0,
0,
1,
1,
1,
1,
1,
1,
0,
2,
3,
3,
4,
4,
4,
0,
0
] | [
[
0,
0,
2,
37,
37,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
39,
39,
11,
11,
12,
13,
24,
14,
41,
15,
16,
17,
18,
19,
20,
21,
22,
40,
23,
25,
32,
29,
31,
33,
34,
34... | [
[
2.0857105255126953
],
[
2.090010643005371
],
[
2.1015896797180176
],
[
2.0644822120666504
],
[
2.101235866546631
],
[
2.0857105255126953
],
[
2.1073975563049316
],
[
2.0870604515075684
],
[
2.1015896797180176
],
[
2.100360631942749
],
... | Cc1cccc2cc(-c3ccccc3)c(SCCN(C)C)nc12 |
[
[
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,
14,
15,
15,
16,
16,
17,
17,
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
],
[
1,
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
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
61,
3,
3,
4,
5,
6,
6,
7,
8,
8,
58,
9,
9,
12,
11,
11,
13,
13,
14,
15,
16,
16,
17,
18,
63,
19,
19,
20,
20,
21,
22,
22,
52,
52,
23,
23,
24,
65,
... | [
[
2.1468873023986816
],
[
2.119548797607422
],
[
1.9141547679901123
],
[
1.5700219869613647
],
[
2.1468873023986816
],
[
2.01660418510437
],
[
2.0220248699188232
],
[
1.9141547679901123
],
[
2.2200183868408203
],
[
1.9018239974975586
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
21,
23,
20,
24,
15,
25,
25,
26,
11,
27,
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
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
6,
6,
7,
7,
7,
6,
5,
5,
4,
4,
4,
0
] | [
[
0,
0,
2,
47,
3,
3,
4,
5,
6,
7,
44,
10,
49,
11,
12,
13,
38,
38,
14,
51,
15,
16,
17,
18,
19,
34,
20,
53,
21,
22,
23,
24,
25,
26,
27,
32,
29,
31,
52,
33,
... | [
[
2.1468873023986816
],
[
2.119548797607422
],
[
1.9141547679901123
],
[
1.5700219869613647
],
[
2.1468873023986816
],
[
2.01660418510437
],
[
2.0220248699188232
],
[
1.9141547679901123
],
[
1.9018239974975586
],
[
2.0220248699188232
],
... | Nc1ncc(C(=O)NCC2CN(c3ccc(N4CCCC(C(=O)O)C4)cc3)C(=O)O2)s1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
3,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
15,
18,
12,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
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
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
4,
67,
67,
5,
5,
6,
6,
18,
7,
7,
8,
69,
69,
9,
9,
10,
11,
12,
13,
14,
14,
68,
68,
15,
17,
17,
19,
19,
20,
20,
21,
22,
22,
71,
71,
23,
... | [
[
1.9590567350387573
],
[
2.2210676670074463
],
[
2.1761558055877686
],
[
1.9590567350387573
],
[
2.2232179641723633
],
[
1.931767463684082
],
[
1.827213168144226
],
[
2.332096576690674
],
[
2.2210676670074463
],
[
1.8859047889709473
],
... | [
[
0,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
3,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
15,
18,
12,
19,
19,
20,
22,
23,
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,
1,
1,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
1,
1
] | [
[
2,
57,
57,
3,
14,
4,
59,
59,
5,
6,
7,
8,
9,
10,
10,
58,
11,
13,
13,
15,
16,
16,
17,
18,
18,
61,
61,
19,
19,
20,
32,
21,
21,
22,
23,
24,
24,
24,
25,
27,
... | [
[
1.931767463684082
],
[
1.827213168144226
],
[
2.332096576690674
],
[
1.8859047889709473
],
[
1.8537144660949707
],
[
1.8249707221984863
],
[
1.9047573804855347
],
[
2.191540241241455
],
[
1.9133137464523315
],
[
1.946556806564331
],
[... | CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(OC(CCN)c3ccccc3)cc21 |
[
[
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
],
[
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,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
57,
57,
3,
3,
4,
5,
6,
7,
8,
9,
10,
10,
56,
56,
11,
12,
13,
13,
14,
14,
15,
16,
59,
17,
17,
18,
18,
19,
20,
61,
61,
21,
21,
22,
23,
24,
25,
2... | [
[
2.0690042972564697
],
[
2.1399660110473633
],
[
2.1101369857788086
],
[
2.0892913341522217
],
[
2.144552230834961
],
[
2.0690042972564697
],
[
2.07417631149292
],
[
2.0957322120666504
],
[
2.1101369857788086
],
[
2.090933322906494
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
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,
21,
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,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
2
] | [
[
0,
0,
2,
51,
3,
3,
4,
5,
6,
7,
8,
9,
10,
50,
50,
11,
12,
53,
13,
14,
14,
15,
16,
55,
55,
17,
17,
18,
19,
20,
21,
22,
23,
24,
24,
54,
54,
25,
26,
26,
2... | [
[
2.0690042972564697
],
[
2.1399660110473633
],
[
2.1101369857788086
],
[
2.0892913341522217
],
[
2.0690042972564697
],
[
2.07417631149292
],
[
2.0957322120666504
],
[
2.1101369857788086
],
[
2.090933322906494
],
[
2.0957322120666504
],
... | Cc1ccccc1Sc1cc2ccccc2[n+](CCCCCc2ccccc2)c1 |
[
[
0,
1,
1,
2,
2,
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,
15,
16,
15,
17,
17,
18,
17,
19,
7,
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,
1
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
2,
47,
47,
3,
3,
4,
49,
49,
49,
5,
5,
6,
7,
8,
8,
9,
10,
53,
53,
53,
11,
11,
12,
12,
12,
48,
48,
13,
14,
38,
15,
15,
15,
16,
16,
17,
20,
20,
... | [
[
2.1536169052124023
],
[
2.107168197631836
],
[
1.9527018070220947
],
[
2.0533905029296875
],
[
1.9895741939544678
],
[
2.0753116607666016
],
[
2.1536169052124023
],
[
2.0212650299072266
],
[
2.015756607055664
],
[
1.8588494062423706
],
... | [
[
0,
1,
1,
2,
2,
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,
15,
16,
15,
17,
17,
18,
17,
19,
7,
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
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
2,
47,
47,
3,
3,
4,
49,
49,
49,
5,
5,
6,
7,
8,
8,
9,
10,
53,
53,
53,
11,
11,
12,
12,
12,
48,
48,
13,
14,
38,
15,
15,
15,
16,
16,
17,
20,
20,
... | [
[
2.1536169052124023
],
[
2.107168197631836
],
[
1.9527018070220947
],
[
2.0533905029296875
],
[
1.9895741939544678
],
[
2.0753116607666016
],
[
2.1536169052124023
],
[
2.0212650299072266
],
[
2.015756607055664
],
[
1.8588494062423706
],
... | C=C1C2CCC3CC2(CC(O)C2(O)C1CC(O)C2(C)C)CC3(C)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,
8,
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,
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,
77,
5,
5,
6,
7,
8,
8,
9,
10,
10,
72,
11,
11,
12,
79,
13,
13,
14,
14,
15,
16,
16,
28,
28,
17,
17,
18,
81,
19,
19,
20,
21,
22,
23,
24,
25... | [
[
2.0397276878356934
],
[
2.202204465866089
],
[
2.0039584636688232
],
[
2.0397276878356934
],
[
2.096902847290039
],
[
2.106873035430908
],
[
2.202204465866089
],
[
2.076991558074951
],
[
2.1279611587524414
],
[
2.096902847290039
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
8,
15,
15,
16,
16,
17,
19,
20,
21,
22,
22,
23,
23,
24,
25,
26,
25,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
3,
3,
2,
2,
2,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
6,
6,
2,
8,
8,
8,
2,
2,
1,
1
] | [
[
2,
61,
3,
4,
5,
6,
7,
56,
8,
63,
9,
10,
11,
22,
22,
12,
65,
13,
14,
15,
16,
17,
18,
19,
20,
64,
21,
23,
24,
67,
67,
25,
25,
26,
27,
46,
30,
69,
31,
32,
... | [
[
2.096902847290039
],
[
2.106873035430908
],
[
2.076991558074951
],
[
2.1279611587524414
],
[
2.096902847290039
],
[
2.0375704765319824
],
[
2.1279611587524414
],
[
2.1200146675109863
],
[
2.117091655731201
],
[
1.9591699838638306
],
[... | COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C(C)C)c3n2)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,
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,
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
],... | [
[
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,
53,
5,
5,
6,
7,
8,
9,
10,
10,
11,
12,
50,
13,
13,
14,
14,
15,
16,
55,
55,
17,
17,
18,
19,
20,
20,
21,
22,
22,
46,
46,
23,
23,
26,
25,
2... | [
[
2.0390172004699707
],
[
2.20110821723938
],
[
1.9990968704223633
],
[
2.0390172004699707
],
[
2.0958595275878906
],
[
2.1148343086242676
],
[
2.20110821723938
],
[
2.0829520225524902
],
[
2.1007697582244873
],
[
2.0958595275878906
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
8,
9,
9,
10,
10,
11,
12,
13,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
20,
22,
22,
23,
11,
24,
24,
25,
6,
26,
26,
2,
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,
1,
1,
1,
1,
1,
2,
3,
3,
3,
3,
4,
4,
5,
6,
6,
7,
7,
7,
7,
7,
7,
7,
3,
3,
1
] | [
[
2,
39,
3,
4,
5,
6,
7,
8,
9,
36,
10,
41,
41,
11,
12,
13,
14,
15,
32,
32,
20,
43,
21,
22,
23,
24,
24,
25,
28,
27,
27,
29,
29,
30,
42,
31,
40,
33,
35,
35,
... | [
[
2.0958595275878906
],
[
2.1148343086242676
],
[
2.0829520225524902
],
[
2.1007697582244873
],
[
2.0958595275878906
],
[
2.100238800048828
],
[
2.1007697582244873
],
[
2.0715689659118652
],
[
2.100238800048828
],
[
2.1148343086242676
],
... | COc1cccc(Cn2nnc(C(=O)NCCc3ccc(Cl)cc3)c2N)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,
12,
13,
12,
14,
14,
15,
15,
16
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
29,
31
],
[
2,
4,
1,
6,
3,
8,
5,
10,
... | [
[
1.980675458908081
],
[
1.975341796875
],
[
1.980675458908081
],
[
1.977217674255371
],
[
1.975341796875
],
[
1.9788633584976196
],
[
1.977217674255371
],
[
1.9410507678985596
],
[
1.9788633584976196
],
[
1.9409399032592773
],
[
1.... | [
[
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
],
[
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,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
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
],
[
2,
4,
1,
6,
3,
8,
5,
10,
7,
12,
9,
14,
... | [
[
1.980675458908081
],
[
1.975341796875
],
[
1.980675458908081
],
[
1.977217674255371
],
[
1.975341796875
],
[
1.9788633584976196
],
[
1.977217674255371
],
[
1.9410507678985596
],
[
1.9788633584976196
],
[
1.9409399032592773
],
[
1.... | CCCCCCCCCCNNC(=O)COC |
[
[
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,
15,
16,
16,
17,
17,
18,
9,
5,
18,
13,
18,
8
... | [
[
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,
37,
37,
11,
11,
12,
13,
14,
14,
15,
16,
16,
41,
41,
36,
36,
17,
17,
18,
19,
19,
20,
20,
21,
24,
24,
23,
23,
25... | [
[
1.8886224031448364
],
[
1.9977993965148926
],
[
1.8886224031448364
],
[
2.169311046600342
],
[
1.9670567512512207
],
[
1.9977993965148926
],
[
2.175077199935913
],
[
2.201064348220825
],
[
2.169311046600342
],
[
2.146791458129883
],
[... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
9,
5,
18,
13,
18,
8
],
[
1,
0,
4,
3,
6,... | [
[
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
] | [
[
4,
31,
31,
5,
6,
7,
8,
8,
9,
10,
10,
35,
35,
30,
11,
11,
12,
13,
13,
14,
14,
15,
18,
18,
17,
17,
19,
19,
20,
33,
33,
21,
21,
22,
23,
24,
25,
26,
27,
28,
... | [
[
1.8438458442687988
],
[
1.8565418720245361
],
[
2.30776047706604
],
[
1.907019019126892
],
[
1.9541618824005127
],
[
1.8438458442687988
],
[
1.8631858825683594
],
[
2.280287742614746
],
[
1.9541618824005127
],
[
1.8565418720245361
],
... | CCOC(=O)c1ncn2c1[nH]c(=S)c1ccccc12 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
7,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
16,
18,
18,
19,
19,
20,
19,
21,... | [
[
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,
2,
0,
2,
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,
10,
11,
12,
12,
65,
65,
13,
13,
14,
22,
22,
15,
15,
16,
16,
17,
19,
19,
21,
21,
23,
23,
24,
24,
67,
67,
25,
25,
2... | [
[
1.9463272094726562
],
[
1.9525474309921265
],
[
1.9463272094726562
],
[
2.191807270050049
],
[
1.9043400287628174
],
[
1.9525474309921265
],
[
2.0436291694641113
],
[
2.191807270050049
],
[
2.1870100498199463
],
[
1.9043400287628174
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
6,
7,
9,
10,
9,
11,
7,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
16,
18,
18,
19,
19,
20,
19,
21,
18,
22,
22,
23,
13,
24,
24,... | [
[
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,
0,
1,
2,
2,
3,
4,
4,
4,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2
] | [
[
0,
2,
3,
4,
5,
7,
8,
57,
57,
9,
14,
14,
11,
13,
15,
16,
16,
59,
59,
17,
17,
18,
18,
38,
38,
38,
19,
19,
22,
22,
21,
21,
23,
23,
26,
26,
25,
25,
27,
27,
... | [
[
1.9463272094726562
],
[
1.9525474309921265
],
[
1.9463272094726562
],
[
2.191807270050049
],
[
1.9525474309921265
],
[
2.191807270050049
],
[
1.9845017194747925
],
[
1.9571685791015625
],
[
2.020188331604004
],
[
1.906213402748108
],
... | CCCC(=O)OC1C(OC(C)=O)C2=C(C(=O)C(O)=C(C(C)C)C2=O)C2(C)CCCC(C)(C)C12 |
[
[
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,
15,
16,
15,
17,
17,
18,
18,
19,
11,
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,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
... | [
[
0,
0,
0,
6,
6,
3,
3,
3,
5,
5,
5,
7,
7,
7,
8,
75,
9,
9,
10,
11,
12,
12,
13,
14,
70,
15,
15,
16,
16,
17,
18,
77,
19,
19,
20,
20,
21,
22,
22,
38,
38,
... | [
[
1.8885843753814697
],
[
1.8470455408096313
],
[
1.9266082048416138
],
[
1.997588872909546
],
[
1.9972999095916748
],
[
1.8885843753814697
],
[
1.8885554075241089
],
[
1.9809441566467285
],
[
1.8470455408096313
],
[
1.8885554075241089
],... | [
[
0,
1,
1,
2,
1,
3,
4,
5,
5,
6,
6,
7,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
11,
20,
20,
21,
21,
22,
22,
23,
23,
24,
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,
1,
1,
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
3,
3,
3,
3,
3,
3,
5,
5,
5,
5,
5,
5,
5,
5,
3,
3,
1,
1
] | [
[
0,
0,
3,
3,
5,
5,
6,
65,
7,
8,
9,
10,
11,
60,
12,
67,
13,
14,
15,
30,
30,
16,
69,
69,
17,
18,
19,
20,
20,
21,
24,
23,
23,
25,
25,
26,
26,
68,
27,
29,
... | [
[
1.8885843753814697
],
[
1.8470455408096313
],
[
1.8885843753814697
],
[
1.8885554075241089
],
[
1.8470455408096313
],
[
1.8885554075241089
],
[
1.9510612487792969
],
[
1.9534029960632324
],
[
1.9303672313690186
],
[
1.9397435188293457
]... | CC(C)(C)N1CCC(Oc2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1 |
[
[
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,
16,
17,
16,
18,
13,
19,
19,
20,
6,
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,
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,
12,
40,
40,
13,
13,
14,
14,
15,
18,
18,
17,
17,
19,
19,
20,
55,
21,
21,
22,
23,
24,
24,
25,
26,
36,
27,
27,
28,
... | [
[
1.9440257549285889
],
[
1.9798599481582642
],
[
1.9440257549285889
],
[
1.979036569595337
],
[
1.9798599481582642
],
[
1.9399279356002808
],
[
1.979036569595337
],
[
1.961059808731079
],
[
1.9399279356002808
],
[
1.9360424280166626
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
16,
18,
13,
19,
19,
20,
6,
21,
21,
22,
24,
25,
24,
26,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
3,
3,
0,
0,
5,
6,
6,
6,
6
] | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
32,
14,
43,
15,
16,
17,
18,
18,
19,
28,
21,
21,
22,
22,
25,
25,
27,
27,
29,
29,
30,
42,
31,
33,
35,
37,
37,
39,
39,
... | [
[
1.9440257549285889
],
[
1.9798599481582642
],
[
1.9440257549285889
],
[
1.979036569595337
],
[
1.9798599481582642
],
[
1.9399279356002808
],
[
1.979036569595337
],
[
1.961059808731079
],
[
1.9399279356002808
],
[
1.93965744972229
],
[... | CCCCCCC(NC(=O)c1ccc(C=CC(=O)O)cc1)C(=O)NC(C)(C)C |
[
[
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,
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
],
[
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,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
59,
59,
5,
5,
6,
7,
8,
9,
10,
11,
12,
12,
58,
58,
13,
14,
14,
15,
15,
16,
61,
17,
17,
18,
19,
20,
20,
21,
22,
54,
23,
23,
24,
25,
26,
2... | [
[
1.9104496240615845
],
[
2.0356180667877197
],
[
2.1113805770874023
],
[
1.9104496240615845
],
[
2.092548370361328
],
[
2.0201852321624756
],
[
2.138498306274414
],
[
2.0356180667877197
],
[
2.1361570358276367
],
[
2.083343982696533
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
17,
18,
19,
20,
20,
21,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
5,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
2,
2
] | [
[
2,
47,
3,
4,
5,
6,
7,
8,
9,
10,
46,
11,
12,
49,
13,
14,
15,
16,
17,
42,
18,
20,
21,
23,
26,
51,
27,
28,
28,
29,
30,
53,
53,
31,
31,
32,
33,
34,
35,
36,
... | [
[
2.092548370361328
],
[
2.0201852321624756
],
[
2.1361570358276367
],
[
2.083343982696533
],
[
2.092548370361328
],
[
2.1002988815307617
],
[
2.083343982696533
],
[
2.132014036178589
],
[
2.1002988815307617
],
[
2.0201852321624756
],
[... | COc1ccccc1N1CCN(CCCCNC(=O)c2cc3ccccc3o2)CC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
3,
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
],
[
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
7,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
59,
59,
3,
3,
4,
4,
5,
6,
6,
20,
7,
7,
8,
63,
9,
9,
10,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
62,
62,
19,
21,
21,
22,
22,
58,
58,
23,
24,
... | [
[
2.0475172996520996
],
[
2.350696563720703
],
[
1.8205496072769165
],
[
1.909179925918579
],
[
2.2527568340301514
],
[
2.0475172996520996
],
[
1.8848068714141846
],
[
2.0401532649993896
],
[
1.9928252696990967
],
[
1.8205496072769165
],
... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
3,
11,
11,
12,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
23,
24,
24,
25,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
0,
0,
2,
3,
3,
3,
3,
3,
4,
4,
5,
6,
7,
7,
7,
7,
7,
7,
3
] | [
[
0,
0,
2,
45,
3,
3,
4,
5,
18,
6,
49,
7,
8,
9,
10,
10,
11,
14,
13,
13,
15,
15,
16,
48,
17,
19,
20,
44,
44,
21,
22,
47,
23,
24,
25,
26,
27,
28,
29,
42,
3... | [
[
2.0475172996520996
],
[
2.350696563720703
],
[
1.8205496072769165
],
[
1.909179925918579
],
[
2.0475172996520996
],
[
1.8848068714141846
],
[
1.9928252696990967
],
[
1.8205496072769165
],
[
1.8173730373382568
],
[
2.1063807010650635
],
... | Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)NCc2ccccn2)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,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
2... | [
[
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
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
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,
45,
45,
3,
3,
4,
49,
49,
5,
5,
6,
7,
8,
9,
10,
11,
12,
12,
48,
48,
13,
14,
15,
15,
16,
16,
44,
44,
17,
18,
19,
19,
20,
20,
21,
22,
47,
23,... | [
[
2.146167516708374
],
[
2.2158749103546143
],
[
2.1968777179718018
],
[
1.9591412544250488
],
[
2.0112314224243164
],
[
2.1418309211730957
],
[
2.146167516708374
],
[
1.9210845232009888
],
[
2.059605598449707
],
[
2.1010680198669434
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
14,
22,
9,
1,
22,
11... | [
[
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,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
2
] | [
[
0,
0,
2,
2,
39,
3,
3,
4,
43,
43,
5,
5,
6,
7,
8,
9,
10,
11,
12,
12,
42,
42,
13,
14,
15,
15,
16,
38,
38,
17,
18,
41,
19,
20,
21,
22,
23,
36,
24,
45,
25,... | [
[
2.146167516708374
],
[
2.2158749103546143
],
[
2.1968777179718018
],
[
1.9591412544250488
],
[
2.0112314224243164
],
[
2.146167516708374
],
[
1.9210845232009888
],
[
2.059605598449707
],
[
2.1010680198669434
],
[
1.950670838356018
],
... | O=c1c2ccccc2sn1Cc1nnc(-c2cccc(Cl)c2)o1 |
[
[
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,
15,
5,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
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,
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,
8,
9,
10,
10,
30,
41,
11,
11,
11,
14,
13,
13,
15,
15,
16,
16,
17,
18,
43,
43,
19,
19,
20,
21,
22,
23,
24,
25,
26,
26,
42,
4... | [
[
1.9458668231964111
],
[
1.9429042339324951
],
[
1.9458668231964111
],
[
1.9381978511810303
],
[
1.9429042339324951
],
[
2.0004212856292725
],
[
1.9381978511810303
],
[
1.9138274192810059
],
[
1.9038424491882324
],
[
1.912092924118042
],... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
6,
7,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
5,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
5,
14,
9
],
[
1,
0,
2,
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,
1
],
[
1,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
2,
2,
3,
4,
4,
4,
4,
4,
4,
4,
1,
1,
1,
1,
1
] | [
[
0,
2,
3,
4,
5,
7,
22,
33,
10,
35,
35,
11,
12,
13,
14,
15,
16,
17,
18,
18,
34,
19,
21,
21,
23,
24,
25,
26,
27,
28,
29,
30,
32,
31
],
[
2,
4,
1,
6,
3,
5... | [
[
1.9458668231964111
],
[
1.9429042339324951
],
[
1.9458668231964111
],
[
1.9381978511810303
],
[
1.9429042339324951
],
[
1.9381978511810303
],
[
1.9594825506210327
],
[
1.9707621335983276
],
[
2.1051230430603027
],
[
2.0971405506134033
]... | CCCCCC1(C(=O)Nc2ccccc2S)CCCCC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
1,
8,
8,
9,
8,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
14,
18,
18,
19,
7,
3,
19,
11
... | [
[
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
],
[
6,
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,
14,
14,
3,
3,
4,
4,
5,
6,
39,
7,
7,
8,
9,
10,
11,
12,
38,
38,
13,
15,
15,
18,
17,
17,
19,
19,
20,
20,
21,
22,
41,
23,
23,
24,
25,
26,
26,
27,... | [
[
2.0364937782287598
],
[
2.1867516040802
],
[
1.9120935201644897
],
[
2.122178077697754
],
[
2.0022709369659424
],
[
2.0364937782287598
],
[
2.0519180297851562
],
[
2.1694464683532715
],
[
2.1838467121124268
],
[
1.9120935201644897
],
... | [
[
0,
1,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
11,
12,
12,
13,
13,
14,
15,
16,
15,
17,
14,
18,
18,
19,
7,
3,
19,
11
],
[
1,
0,
4,
3,
5,
4,
6,
5,
7,
6,
9,
... | [
[
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
],
[
1,
0,
1
],... | [
0,
0,
1,
2,
2,
2,
2,
2,
3,
3,
4,
5,
5,
5,
5,
6,
6,
6,
5,
5
] | [
[
2,
27,
3,
4,
5,
6,
7,
8,
26,
9,
12,
29,
13,
14,
15,
16,
17,
22,
19,
21,
23,
24,
28,
25
],
[
4,
9,
27,
6,
3,
8,
5,
26,
2,
7,
14,
25,
29,
16,
13,
22,
... | [
[
1.9681499004364014
],
[
1.9699112176895142
],
[
1.9298073053359985
],
[
1.9543834924697876
],
[
1.9681499004364014
],
[
1.6024447679519653
],
[
1.9543834924697876
],
[
1.9699112176895142
],
[
1.9298073053359985
],
[
1.6024447679519653
]... | CN(Cc1ccsc1)C(=O)Nc1ccc(N(C)C)nc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
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
],
[
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,
65,
3,
3,
4,
5,
6,
6,
7,
8,
8,
60,
9,
9,
10,
67,
67,
11,
11,
12,
13,
14,
14,
15,
18,
18,
17,
17,
66,
66,
19,
19,
20,
20,
21,
21,
24,
23,
23,
... | [
[
2.1023240089416504
],
[
2.100611925125122
],
[
2.1008353233337402
],
[
2.1096832752227783
],
[
2.1023240089416504
],
[
2.0798120498657227
],
[
2.0931456089019775
],
[
2.1008353233337402
],
[
2.0751543045043945
],
[
2.0998988151550293
],... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
11,
12,
11,
13,
15,
16,
16,
17,
17,
18,
20,
21,
21,
22,
22,
23,
23,
24,
23,
25,
25,
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
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
2,
3,
3,
3,
3,
4,
5,
5,
5,
5,
5,
5,
5,
3,
3,
3,
3,
0,
0
] | [
[
0,
0,
2,
55,
3,
3,
4,
5,
6,
6,
7,
8,
8,
50,
9,
9,
10,
57,
11,
11,
12,
13,
14,
14,
15,
18,
17,
17,
56,
56,
19,
19,
21,
23,
24,
59,
59,
25,
26,
27,
28,
... | [
[
2.1023240089416504
],
[
2.100611925125122
],
[
2.1008353233337402
],
[
2.1096832752227783
],
[
2.1023240089416504
],
[
2.0798120498657227
],
[
2.0931456089019775
],
[
2.1008353233337402
],
[
2.0751543045043945
],
[
2.0998988151550293
],... | Cc1ccc(-[n+]2noc(O)c2C(=O)CSc2nnc(Cc3ccc(Br)cc3)c(=O)n2N)cc1 |
[
[
0,
1,
1,
2,
1,
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,
16,
17,
17,
18,
18,
19,
19,
20,
13,
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
],
[
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,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
8,
49,
9,
9,
10,
11,
12,
12,
13,
14,
14,
44,
15,
15,
18,
18,
17,
17,
19,
19,
20,
51,
21,
21,
22,
23,
24,
24,
25,
26,
40,... | [
[
2.092566967010498
],
[
2.2405920028686523
],
[
1.9854488372802734
],
[
2.092566967010498
],
[
1.9499144554138184
],
[
2.2405920028686523
],
[
1.9499144554138184
],
[
2.102259874343872
],
[
2.101375102996826
],
[
1.9854488372802734
],
... | [
[
0,
1,
1,
2,
1,
3,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
11,
12,
12,
13,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
13,
21,
21,
22,
7,
23,
23,
24,
24,
4,
22,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
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,
0,
1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
4,
5,
5,
5,
5,
5,
5,
3,
3,
1,
1
] | [
[
0,
0,
3,
3,
5,
5,
6,
39,
7,
8,
9,
10,
11,
34,
14,
41,
15,
16,
17,
18,
19,
30,
20,
43,
21,
22,
23,
24,
25,
26,
27,
28,
42,
29,
31,
32,
40,
33,
35,
36,
... | [
[
2.092566967010498
],
[
2.2405920028686523
],
[
2.092566967010498
],
[
1.9499144554138184
],
[
2.2405920028686523
],
[
1.9499144554138184
],
[
2.1014790534973145
],
[
2.103797435760498
],
[
2.0794172286987305
],
[
2.0963687896728516
],
... | O=C(O)Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1 |
[
[
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,
75,
75,
5,
5,
6,
7,
8,
8,
9,
10,
66,
11,
11,
12,
13,
14,
15,
16,
16,
17,
20,
19,
19,
21,
21,
22,
23,
24,
24,
25,
26,
77,
27,
27,
28,
29... | [
[
2.0000245571136475
],
[
2.138397455215454
],
[
2.0477442741394043
],
[
2.0000245571136475
],
[
2.0993387699127197
],
[
2.0800204277038574
],
[
2.0271596908569336
],
[
2.138397455215454
],
[
2.0959038734436035
],
[
2.0987648963928223
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
9,
10,
9,
11,
13,
14,
14,
15,
15,
16,
19,
20,
21,
22,
22,
23,
24,
25,
23,
26,
27,
28,
26,
29,
30,
31,
29,
32,
16,
33,
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
],
[
1,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
3,
4,
4,
4,
5,
6,
6,
6,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
10,
12,
12,
10,
13,
13,
10,
6,
1,
1,
14,
14
] | [
[
2,
47,
3,
4,
5,
6,
7,
40,
11,
13,
14,
49,
15,
16,
17,
18,
19,
38,
22,
51,
23,
24,
25,
28,
29,
32,
33,
36,
50,
37,
48,
39,
41,
42,
46,
43
],
[
4,
43,
47,
... | [
[
2.0993387699127197
],
[
2.0800204277038574
],
[
2.0959038734436035
],
[
2.0987648963928223
],
[
2.0993387699127197
],
[
2.0833940505981445
],
[
2.0987648963928223
],
[
2.108524799346924
],
[
2.138641834259033
],
[
2.138641834259033
],
... | COc1ccc(CCNC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)o2)cc1OC |
[
[
0,
1,
1,
2,
2,
3,
3,
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,
15,
2... | [
[
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
],
[
0,
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,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
51,
7,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
14,
15,
16,
16,
48,
17,
17,
18,
53,
19,
19,
20,
20,
21,
24,
24,
23,
23,
25,
25,
26,
55... | [
[
1.884061336517334
],
[
2.0457348823547363
],
[
1.884061336517334
],
[
1.9980829954147339
],
[
2.1989974975585938
],
[
2.0457348823547363
],
[
2.0934031009674072
],
[
2.1035637855529785
],
[
1.9980829954147339
],
[
2.0860702991485596
],
... | [
[
0,
1,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
15,
21,
21,
22,
22,
23,
23,
24,
8,
... | [
[
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,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
3,
3,
3,
3,
2
] | [
[
2,
43,
3,
4,
4,
5,
8,
7,
7,
9,
9,
10,
11,
40,
12,
45,
13,
14,
14,
15,
18,
18,
17,
17,
19,
19,
20,
47,
47,
21,
21,
22,
23,
32,
24,
49,
25,
26,
27,
28,
... | [
[
2.0934031009674072
],
[
2.1035637855529785
],
[
2.0860702991485596
],
[
2.1187894344329834
],
[
2.109177350997925
],
[
2.0934031009674072
],
[
2.0925731658935547
],
[
2.1187894344329834
],
[
2.0551931858062744
],
[
2.109177350997925
],
... | CCOc1cc(O)cc(-c2cc(=O)c3cc(N4CCCC4)ccc3[nH]2)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,
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,
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,
49,
5,
5,
6,
7,
8,
8,
9,
10,
44,
11,
11,
12,
13,
14,
14,
15,
16,
51,
17,
17,
18,
19,
20,
20,
21,
22,
42,
23,
23,
24,
24,
25,
28,
28,
27... | [
[
2.0390207767486572
],
[
2.0021910667419434
],
[
2.200498580932617
],
[
2.0390207767486572
],
[
2.1076807975769043
],
[
2.0977706909179688
],
[
2.0021910667419434
],
[
2.0804686546325684
],
[
2.1003003120422363
],
[
2.1076807975769043
],... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
8,
9,
9,
10,
10,
11,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
11,
22,
5,
23,
23,
24,
24,
2,
22,
8,
20,
15
],
[
... | [
[
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,
1,
2,
3,
4,
4,
4,
4,
5,
6,
6,
7,
7,
7,
7,
7,
7,
7,
4,
1,
1
] | [
[
2,
35,
3,
4,
5,
6,
7,
30,
8,
37,
9,
10,
11,
12,
13,
28,
16,
39,
39,
17,
18,
19,
20,
21,
22,
23,
24,
24,
38,
25,
27,
27,
36,
29,
31,
32,
34,
33
],
[
4,
... | [
[
2.1076807975769043
],
[
2.0977706909179688
],
[
2.0804686546325684
],
[
2.1003003120422363
],
[
2.1076807975769043
],
[
2.071995973587036
],
[
2.1003003120422363
],
[
2.1080479621887207
],
[
1.9541606903076172
],
[
1.5198990106582642
],... | COc1ccc(CSc2nnc(NC(=O)c3ccccc3Cl)s2)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,
5,
13,
1,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
17,
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
],
[
0,
0,
1
],... | [
[
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
],
[
6,
0,
2,
5,
... | [
[
0,
0,
2,
2,
26,
26,
3,
3,
4,
45,
5,
5,
6,
7,
8,
8,
9,
10,
10,
24,
11,
11,
12,
49,
49,
13,
13,
14,
15,
16,
17,
18,
19,
20,
20,
48,
48,
21,
23,
23,
44,
... | [
[
2.092632532119751
],
[
2.1289114952087402
],
[
2.2174556255340576
],
[
2.2565605640411377
],
[
2.114219903945923
],
[
2.026052951812744
],
[
2.092632532119751
],
[
2.0609474182128906
],
[
1.9726687669754028
],
[
1.8833123445510864
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
5,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
17,
21,
21,
22,
13,
2,
22,
14,
11,
... | [
[
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,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
1,
3,
3,
3,
3,
4,
4,
4,
3,
3
] | [
[
2,
37,
3,
4,
5,
6,
7,
20,
8,
41,
41,
9,
10,
11,
12,
13,
14,
15,
16,
16,
40,
17,
19,
19,
36,
21,
22,
39,
23,
24,
25,
26,
27,
32,
28,
31,
33,
34,
38,
35
]... | [
[
1.9726687669754028
],
[
1.8833123445510864
],
[
1.8059039115905762
],
[
1.8297133445739746
],
[
1.9726687669754028
],
[
1.9317286014556885
],
[
1.8297133445739746
],
[
1.8833123445510864
],
[
2.1044540405273438
],
[
2.1081600189208984
]... | O=C(c1cnn(-c2ccccc2F)c1)N1CCN(CCO)CC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
5,
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... | [
[
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
],
[
0,
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,
1,
1,
1
],
[
6,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
43,
43,
3,
3,
4,
4,
5,
8,
8,
7,
7,
9,
9,
12,
12,
11,
11,
42,
42,
13,
13,
14,
14,
15,
15,
16,
45,
45,
17,
17,
18,
19,
20,
21,
22,
22,
44,
44,
... | [
[
2.079479694366455
],
[
2.250781774520874
],
[
1.8235223293304443
],
[
1.816128134727478
],
[
2.246832847595215
],
[
2.079479694366455
],
[
1.9528827667236328
],
[
2.075324058532715
],
[
1.98257577419281
],
[
1.8235223293304443
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
5,
7,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
17,
18,
18,
19,
19,
20,
20,
21,
7,
1,
12,
8,
21,
17
],
[
1,... | [
[
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
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
2,
2,
2,
3,
4,
4,
4,
4,
4
] | [
[
0,
0,
2,
35,
3,
3,
4,
4,
5,
8,
8,
7,
7,
9,
9,
12,
11,
11,
34,
34,
13,
13,
14,
37,
15,
16,
17,
18,
19,
20,
36,
21,
22,
25,
26,
39,
27,
28,
29,
30,
31,
... | [
[
2.079479694366455
],
[
2.250781774520874
],
[
1.8235223293304443
],
[
1.816128134727478
],
[
2.079479694366455
],
[
1.9528827667236328
],
[
2.075324058532715
],
[
1.98257577419281
],
[
1.8235223293304443
],
[
2.1405930519104004
],
[
... | Cc1nn(C)c(C)c1C1CCCN1CC(=O)Nc1nccs1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
1,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
16,
19,
9,
3,
15,
10
... | [
[
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
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
18,
18,
3,
3,
4,
4,
5,
6,
39,
7,
7,
8,
9,
10,
10,
11,
14,
13,
13,
15,
15,
16,
38,
38,
17,
19,
19,
20,
41,
41,
21,
21,
22,
23,
24,
25,
26,
27,... | [
[
2.2371926307678223
],
[
2.0540339946746826
],
[
2.219536066055298
],
[
2.068751096725464
],
[
2.1082587242126465
],
[
2.2371926307678223
],
[
1.991894006729126
],
[
2.0451953411102295
],
[
2.1634392738342285
],
[
2.219536066055298
],
... | [
[
0,
1,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
16,
18,
16,
19,
9,
3,
15,
10
],
[
1,
0,
4,
3,
5,
4,
6,
... | [
[
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,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4
] | [
[
2,
31,
3,
4,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
30,
13,
14,
33,
15,
16,
17,
18,
19,
20,
21,
22,
32,
23,
25,
25,
27,
27,
29,
29
],
[
4,
13,
31,
6,
3,
8,... | [
[
2.1077640056610107
],
[
2.1041693687438965
],
[
2.0745162963867188
],
[
2.089402914047241
],
[
2.1077640056610107
],
[
2.093012809753418
],
[
2.0964860916137695
],
[
2.089402914047241
],
[
2.0939815044403076
],
[
2.093012809753418
],
... | O=C(Nc1ccc(I)cc1)c1ccccc1C(F)(F)F |
[
[
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,
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
],... | [
[
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,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
... | [
[
0,
2,
2,
3,
6,
6,
5,
5,
7,
7,
8,
8,
20,
20,
9,
9,
10,
47,
11,
11,
12,
13,
14,
15,
16,
17,
18,
46,
46,
19,
21,
21,
22,
49,
23,
23,
24,
25,
26,
26,
27,
... | [
[
1.9585241079330444
],
[
2.1134510040283203
],
[
2.0354440212249756
],
[
1.9585241079330444
],
[
2.1127846240997314
],
[
2.048358201980591
],
[
2.1134510040283203
],
[
2.13370943069458
],
[
2.0354440212249756
],
[
2.13370943069458
],
[... | [
[
0,
1,
1,
2,
2,
3,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
14,
22,
22,
23,
10,
5,
23,
11
],
[
... | [
[
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
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
5,
5,
3,
3
] | [
[
0,
2,
3,
5,
6,
37,
7,
8,
9,
10,
11,
12,
13,
14,
36,
15,
16,
39,
17,
18,
19,
20,
21,
32,
22,
24,
25,
26,
27,
29,
33,
34,
38,
35
],
[
2,
4,
1,
3,
8,
15,... | [
[
1.9585241079330444
],
[
2.1134510040283203
],
[
1.9585241079330444
],
[
2.1134510040283203
],
[
2.0939040184020996
],
[
2.094539165496826
],
[
2.0922908782958984
],
[
2.0950608253479004
],
[
2.0939040184020996
],
[
2.0957632064819336
],... | CCC(=O)N(c1ccccc1)C1CCN(CCCC(=O)OC)CC1 |
[
[
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,
17,
19,
19,
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,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
16,
16,
3,
3,
4,
4,
5,
6,
61,
7,
7,
8,
9,
10,
11,
12,
13,
14,
60,
60,
15,
17,
17,
18,
63,
19,
19,
20,
21,
22,
22,
23,
24,
24,
56,
25,
25,
26,... | [
[
2.1745710372924805
],
[
2.1489689350128174
],
[
2.00862979888916
],
[
2.0577476024627686
],
[
2.1271209716796875
],
[
2.1745710372924805
],
[
1.9596185684204102
],
[
2.1001791954040527
],
[
2.063053846359253
],
[
2.00862979888916
],
[... | [
[
0,
1,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,... | [
[
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,
1,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | [
[
2,
55,
3,
4,
5,
6,
7,
8,
9,
10,
54,
11,
12,
57,
13,
14,
15,
16,
16,
17,
18,
18,
50,
19,
19,
20,
20,
59,
59,
21,
21,
22,
61,
61,
23,
23,
24,
25,
26,
26,
... | [
[
2.079817533493042
],
[
2.080447196960449
],
[
2.1175832748413086
],
[
2.0947694778442383
],
[
2.079817533493042
],
[
2.098898410797119
],
[
2.0947694778442383
],
[
2.0944604873657227
],
[
2.098898410797119
],
[
2.080447196960449
],
[
... | O=C(Oc1ccccc1)N1CCN(C2c3ccc(Cl)cc3C=Cc3cccnc32)CC1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
10,
13,
13,
14,
14,
15,
5,
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
],
[
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,
8,
87,
87,
9,
9,
10,
10,
30,
11,
11,
12,
89,
89,
13,
13,
14,
15,
16,
17,
18,
18,
19,
20,
24,
24,
21,
21,
23,
88,
88,
... | [
[
1.985506296157837
],
[
2.1895503997802734
],
[
1.928744912147522
],
[
1.985506296157837
],
[
1.9172030687332153
],
[
1.97337007522583
],
[
2.1895503997802734
],
[
2.1636404991149902
],
[
1.928744912147522
],
[
2.1636404991149902
],
[
... | [
[
0,
1,
2,
3,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
10,
13,
14,
15,
5,
16,
16,
17,
17,
18,
18,
19,
18,
20,
21,
22,
22,
23,
26,
27,
27,
28,
29,
30,
30,
... | [
[
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,
1,
1,
2,
2,
3,
3,
3,
3,
3,
4,
4,
3,
5,
5,
2,
2,
2,
2,
2,
6,
6,
6,
7,
8,
9,
9,
9,
10,
10,
10,
10,
10,
10,
10,
10,
9,
9,
9,
9,
2,
2,
2
] | [
[
4,
67,
67,
5,
20,
6,
69,
7,
8,
9,
10,
11,
12,
13,
16,
68,
17,
21,
22,
22,
23,
24,
24,
71,
71,
25,
25,
28,
27,
27,
29,
29,
60,
60,
30,
33,
34,
73,
73,
35,
... | [
[
1.828744888305664
],
[
1.8361992835998535
],
[
2.017639636993408
],
[
1.8510385751724243
],
[
1.8579732179641724
],
[
2.1103219985961914
],
[
2.1161255836486816
],
[
2.061896562576294
],
[
2.098060131072998
],
[
2.1103219985961914
],
... | COC(=O)C1C(c2cccc(OC)c2OC)NC2C(=O)N(CC(=O)NCC3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(=O)C21 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
6,
9,
9,
10,
10,
11,
11,
12,
11,
13,
9,
14,
14,
15,
15,
16,
15,
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,
63,
63,
5,
5,
6,
7,
8,
8,
9,
10,
10,
10,
54,
11,
11,
16,
16,
13,
13,
13,
15,
15,
15,
17,
17,
17,
18,
26,
19,
19,
20,
20,
21,
23,
23,
25... | [
[
2.0514304637908936
],
[
2.171128988265991
],
[
2.024685859680176
],
[
2.0514304637908936
],
[
2.100656747817993
],
[
2.095648765563965
],
[
2.0389668941497803
],
[
2.171128988265991
],
[
2.087101459503174
],
[
2.085376501083374
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
10,
11,
11,
12,
11,
13,
14,
15,
15,
16,
15,
17,
19,
20,
20,
21,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
4,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
7,
7
] | [
[
2,
49,
3,
4,
5,
6,
6,
7,
8,
8,
42,
9,
9,
11,
11,
13,
13,
14,
14,
17,
17,
19,
19,
20,
20,
23,
23,
25,
25,
26,
51,
27,
28,
29,
30,
30,
31,
32,
53,
53,
3... | [
[
2.100656747817993
],
[
2.095648765563965
],
[
2.087101459503174
],
[
2.085376501083374
],
[
2.100656747817993
],
[
2.102254867553711
],
[
2.1109490394592285
],
[
2.085376501083374
],
[
1.9004321098327637
],
[
1.8698415756225586
],
[
... | COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)COc2ccc3occc3c2)cc1OC |
[
[
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,
13,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
6,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
2,
0,
1,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
61,
7,
7,
8,
9,
10,
10,
11,
12,
63,
63,
13,
13,
14,
15,
16,
16,
17,
18,
54,
19,
19,
20,
21,
22,
23,
24,
24,
24,
25,
26,
26,... | [
[
2.073030948638916
],
[
2.174297571182251
],
[
2.14797306060791
],
[
2.031151533126831
],
[
2.073030948638916
],
[
2.03482985496521
],
[
2.174297571182251
],
[
2.03482985496521
],
[
1.919606328010559
],
[
1.9829699993133545
],
[
2.... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
11,
12,
14,
15,
14,
16,
13,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
19,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
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,
0,
0,
0,
0,
1,
2,
2,
3,
4,
4,
4,
3,
3,
3,
5,
5,
5,
5,
5,
5,
3,
3,
0,
0,
0
] | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
51,
7,
7,
8,
9,
10,
10,
11,
12,
53,
53,
13,
13,
14,
15,
16,
17,
44,
24,
55,
21,
23,
25,
26,
27,
28,
29,
40,
30,
57,
31,
32,... | [
[
2.073030948638916
],
[
2.174297571182251
],
[
2.14797306060791
],
[
2.031151533126831
],
[
2.073030948638916
],
[
2.03482985496521
],
[
2.174297571182251
],
[
2.03482985496521
],
[
1.919606328010559
],
[
1.9829699993133545
],
[
2.... | N=C(N)N1CCc2ccc(OCCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1 |
[
[
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,
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
],
[
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,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
59,
59,
5,
5,
6,
7,
8,
9,
10,
11,
12,
12,
58,
58,
13,
14,
15,
15,
16,
16,
17,
20,
19,
19,
21,
21,
22,
22,
23,
24,
61,
61,
25,
25,
26,
2... | [
[
2.039175510406494
],
[
2.173995018005371
],
[
2.0193307399749756
],
[
2.039175510406494
],
[
2.097357749938965
],
[
2.0858139991760254
],
[
2.0487756729125977
],
[
2.173995018005371
],
[
2.089820384979248
],
[
2.0960745811462402
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
9,
10,
9,
11,
12,
13,
13,
14,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
14,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
6,
6,
6,
6,
6,
6,
4,
4,
4,
4,
4,
4,
4,
4
] | [
[
2,
47,
3,
4,
5,
6,
7,
8,
9,
10,
46,
11,
13,
15,
16,
49,
49,
17,
18,
19,
30,
30,
20,
51,
21,
22,
23,
24,
25,
26,
27,
28,
50,
29,
31,
32,
53,
53,
33,
33,
... | [
[
2.097357749938965
],
[
2.0858139991760254
],
[
2.089820384979248
],
[
2.0960745811462402
],
[
2.097357749938965
],
[
2.0970492362976074
],
[
2.0960745811462402
],
[
2.1001148223876953
],
[
2.0970492362976074
],
[
2.0858139991760254
],
... | COc1ccccc1NC(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=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,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],... | [
[
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,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
0,
4,
4,
61,
61,
3,
3,
3,
5,
5,
5,
6,
63,
7,
7,
8,
9,
10,
10,
11,
12,
56,
56,
13,
13,
14,
15,
16,
17,
18,
18,
19,
20,
65,
21,
21,
22,
22,
23,
... | [
[
1.8735171556472778
],
[
2.0075483322143555
],
[
2.0046844482421875
],
[
2.0183022022247314
],
[
1.504450798034668
],
[
1.9801414012908936
],
[
1.4974920749664307
],
[
1.8735171556472778
],
[
2.046851873397827
],
[
2.062819480895996
],
... | [
[
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,
12,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
21,
22,
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
],
[
1,
0,
1
],... | [
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,
0,
0,
0
] | [
[
0,
0,
0,
4,
4,
57,
57,
3,
3,
3,
5,
5,
5,
6,
59,
7,
7,
8,
9,
10,
10,
11,
12,
52,
52,
13,
13,
14,
15,
16,
17,
18,
18,
19,
20,
61,
21,
21,
22,
22,
23,
... | [
[
1.8735171556472778
],
[
2.0075483322143555
],
[
2.0046844482421875
],
[
2.0183022022247314
],
[
1.504450798034668
],
[
1.9801414012908936
],
[
1.4974920749664307
],
[
1.8735171556472778
],
[
2.046851873397827
],
[
2.062819480895996
],
... | CC1(C)C2CC=C(C=NNc3nc(N)c4ncn(C5OC(CO)C(O)C5O)c4n3)C1C2 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
5,
7,
5,
1,
7
]
] | [
[
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
],... | [
[
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
],
[
6,
0,
2,
5,
... | [
[
0,
0,
2,
15,
3,
3,
4,
5,
6,
7,
8,
8,
9,
12,
11,
11,
14,
14,
13,
13
],
[
2,
15,
4,
13,
1,
15,
6,
3,
8,
5,
10,
12,
7,
14,
9,
12,
1,
2,
9,
10
]
] | [
[
2.1013283729553223
],
[
1.9969431161880493
],
[
2.006791591644287
],
[
1.989086389541626
],
[
2.1013283729553223
],
[
2.184889793395996
],
[
2.149867296218872
],
[
2.006791591644287
],
[
2.0173771381378174
],
[
2.149867296218872
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
5,
7,
5,
1,
7
]
] | [
[
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,
0,
0,
0
] | [
[
0,
0,
2,
15,
3,
3,
4,
5,
6,
7,
8,
8,
9,
12,
11,
11,
14,
14,
13,
13
],
[
2,
15,
4,
13,
1,
15,
6,
3,
8,
5,
10,
12,
7,
14,
9,
12,
1,
2,
9,
10
]
] | [
[
2.1013283729553223
],
[
1.9969431161880493
],
[
2.006791591644287
],
[
1.989086389541626
],
[
2.1013283729553223
],
[
2.184889793395996
],
[
2.149867296218872
],
[
2.006791591644287
],
[
2.0173771381378174
],
[
2.149867296218872
],
[
... | Clc1ccnc(Cl)n1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
1,
14,
7
],
[
1,
0,
2,
1,
3,
2,
4,
2,
5,
4,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
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,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
29,
29,
3,
3,
6,
5,
5,
7,
7,
8,
9,
10,
11,
12,
12,
13,
14,
31,
31,
15,
15,
16,
17,
18,
18,
19,
22,
22,
21,
21,
23,
23,
26,
26,
25,
25,
28,... | [
[
1.9874073266983032
],
[
2.0469765663146973
],
[
2.0197126865386963
],
[
2.1858408451080322
],
[
2.115300178527832
],
[
2.094539165496826
],
[
1.9874073266983032
],
[
2.24298095703125
],
[
2.2588682174682617
],
[
2.0197126865386963
],
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
1,
14,
7
],
[
1,
0,
2,
1,
3,
2,
4,
2,
5,
4,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
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,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
2,
29,
29,
3,
3,
6,
5,
5,
7,
7,
8,
9,
10,
11,
12,
12,
13,
14,
31,
31,
15,
15,
16,
17,
18,
18,
19,
22,
22,
21,
21,
23,
23,
26,
26,
25,
25,
28,... | [
[
1.9874073266983032
],
[
2.0469765663146973
],
[
2.0197126865386963
],
[
2.1858408451080322
],
[
2.115300178527832
],
[
2.094539165496826
],
[
1.9874073266983032
],
[
2.24298095703125
],
[
2.2588682174682617
],
[
2.0197126865386963
],
... | O=c1c(O)cccc2ccc(O)c(O)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,
10,
19,
19,
20,
20,
2... | [
[
2,
0,
1
],
[
2,
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
],... | [
[
6,
0,
1,
5,
0,
0,
0,
0,
0
],
[
5,
0,
2,
5,
0,
0,
0,
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,
49,
5,
5,
6,
7,
8,
8,
9,
10,
44,
11,
11,
12,
13,
14,
14,
15,
16,
51,
17,
17,
18,
18,
19,
20,
36,
21,
21,
22,
23,
24,
24,
25,
26,
53,
27... | [
[
3.1065502166748047
],
[
2.0892326831817627
],
[
2.1061997413635254
],
[
3.1065502166748047
],
[
2.100160837173462
],
[
2.095710039138794
],
[
2.0892326831817627
],
[
2.087078332901001
],
[
2.1040115356445312
],
[
2.100160837173462
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
8,
9,
9,
10,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
10,
19,
19,
20,
20,
21,
20,
22,
5,
23,
23,
24,
24,
2,
22,
8,
18,
... | [
[
2,
0,
1
],
[
2,
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,
1,
2,
3,
3,
3,
4,
5,
6,
6,
6,
6,
6,
6,
3,
3,
3,
3,
0,
0
] | [
[
0,
2,
2,
3,
4,
37,
5,
5,
6,
7,
8,
9,
32,
10,
39,
11,
12,
13,
24,
14,
41,
15,
16,
17,
18,
19,
20,
21,
22,
40,
23,
25,
26,
26,
27,
30,
29,
29,
38,
31,
3... | [
[
3.1065502166748047
],
[
2.0892326831817627
],
[
2.1061997413635254
],
[
3.1065502166748047
],
[
2.100160837173462
],
[
2.095710039138794
],
[
2.0892326831817627
],
[
2.087078332901001
],
[
2.1040115356445312
],
[
2.100160837173462
],
... | N#Cc1ccc(CSc2nc(SCc3ccccc3)nc(=O)[nH]2)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,
1,
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,
38,
3,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
19,
20,
20,
21,
22,
53,
53,
23,
23,
24,
25,
26,
27,
28,
28,
29,
30,
5... | [
[
2.1419973373413086
],
[
2.2213921546936035
],
[
2.084850788116455
],
[
2.224534034729004
],
[
2.1419973373413086
],
[
1.9197289943695068
],
[
1.9670329093933105
],
[
2.084850788116455
],
[
1.9220904111862183
],
[
1.9670329093933105
],
... | [
[
0,
1,
3,
4,
6,
7,
7,
8,
7,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
19,
11,
26,
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
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
4,
4,
4,
4,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8,
8,
8,
8
] | [
[
4,
4,
7,
7,
9,
9,
10,
37,
37,
11,
12,
13,
14,
15,
16,
16,
17,
18,
41,
41,
19,
19,
20,
21,
22,
23,
24,
24,
36,
40,
40,
25,
26,
39,
27,
28,
29,
30,
31,
32,
... | [
[
1.8972564935684204
],
[
1.9633980989456177
],
[
1.8972564935684204
],
[
1.9047833681106567
],
[
1.9633980989456177
],
[
1.9047833681106567
],
[
2.1125192642211914
],
[
2.073840856552124
],
[
2.2765867710113525
],
[
2.077576160430908
],
... | O=C(NCCNCC(O)COc1cccc2sccc12)Nc1ccccc1 |
[
[
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,
17,
19,
19,
20,
13,
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
],
[
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,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
53,
53,
3,
3,
4,
5,
6,
7,
8,
9,
10,
10,
52,
52,
11,
12,
13,
13,
14,
15,
16,
16,
17,
20,
19,
19,
21,
21,
22,
23,
24,
24,
25,
26,
26,
40,
40,
2... | [
[
2.073800802230835
],
[
2.1355702877044678
],
[
2.110602378845215
],
[
2.0904605388641357
],
[
2.1365952491760254
],
[
2.073800802230835
],
[
2.0737881660461426
],
[
2.0942859649658203
],
[
2.110602378845215
],
[
2.091580629348755
],
[... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
8,
9,
9,
10,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
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,
0,
0,
0,
0,
0,
1,
2,
2,
2,
3,
4,
4,
5,
5,
5,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6
] | [
[
0,
0,
2,
41,
3,
3,
4,
5,
6,
7,
8,
9,
10,
40,
40,
11,
12,
15,
18,
43,
19,
20,
21,
22,
22,
23,
26,
25,
25,
27,
27,
28,
42,
29,
30,
45,
31,
32,
33,
34,
3... | [
[
2.073800802230835
],
[
2.1355702877044678
],
[
2.110602378845215
],
[
2.0904605388641357
],
[
2.073800802230835
],
[
2.0737881660461426
],
[
2.0942859649658203
],
[
2.110602378845215
],
[
2.091580629348755
],
[
2.0942859649658203
],
[... | Cc1ccccc1SCC(=O)NCC(c1ccc(F)cc1)N1CCOCC1 |
[
[
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,
19,
20,
20,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
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,
67,
5,
5,
6,
7,
8,
8,
9,
10,
62,
11,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
19,
20,
20,
21,
22,
69,
69,
23,
23,
24,
24,
25,
26,
26,
71... | [
[
1.951058268547058
],
[
2.1035842895507812
],
[
2.1068975925445557
],
[
1.951058268547058
],
[
2.1075267791748047
],
[
2.1018199920654297
],
[
2.1035842895507812
],
[
2.0724258422851562
],
[
2.103297233581543
],
[
2.1075267791748047
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
7,
8,
7,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
14,
22,
22,
23,
22,
24,
25,
26,
28... | [
[
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,
4,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6,
7,
8,
8,
9,
9,
1,
1
] | [
[
2,
49,
3,
4,
5,
6,
7,
44,
9,
11,
12,
51,
13,
14,
14,
15,
16,
16,
53,
53,
17,
17,
18,
32,
32,
19,
19,
20,
20,
21,
22,
55,
55,
23,
23,
24,
25,
26,
27,
28,
... | [
[
2.1075267791748047
],
[
2.1018199920654297
],
[
2.0724258422851562
],
[
2.103297233581543
],
[
2.1075267791748047
],
[
2.0729904174804688
],
[
2.103297233581543
],
[
2.1082303524017334
],
[
2.0904223918914795
],
[
2.0904223918914795
],
... | CCc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCN(CC)CC)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
1,
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... | [
[
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,
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,
14,
14,
3,
3,
4,
53,
5,
5,
6,
7,
8,
9,
10,
11,
12,
52,
52,
13,
15,
15,
16,
55,
17,
17,
18,
19,
20,
20,
21,
22,
22,
48,
23,
23,
24,
57,
57,... | [
[
2.069453239440918
],
[
2.1202731132507324
],
[
2.058955669403076
],
[
2.1488871574401855
],
[
1.9242016077041626
],
[
1.932591199874878
],
[
2.069453239440918
],
[
2.093353748321533
],
[
2.1062731742858887
],
[
2.0992908477783203
],
[... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
21,
22,
22,
23,
23,
... | [
[
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,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
2,
2
] | [
[
2,
47,
3,
4,
5,
6,
7,
8,
9,
10,
46,
11,
12,
49,
13,
14,
15,
16,
17,
42,
18,
51,
51,
19,
20,
21,
22,
23,
24,
24,
25,
26,
53,
53,
27,
27,
28,
28,
29,
30,
... | [
[
2.1062731742858887
],
[
2.0992908477783203
],
[
2.0753092765808105
],
[
2.0934412479400635
],
[
2.1062731742858887
],
[
2.0928430557250977
],
[
2.0934412479400635
],
[
2.0991568565368652
],
[
2.0928430557250977
],
[
2.0992908477783203
]... | O=C(c1ccccc1)C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
6,
8,
5,
9,
9,
10,
10,
11,
11,
12,
11,
13,
11,
14,
14,
15,
14,
16,
9,
17,
17,
1
],
[
1,
0,
2,
1,
3,
... | [
[
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
],
[
0,
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,
35,
3,
3,
4,
4,
5,
8,
8,
7,
7,
9,
9,
10,
10,
16,
16,
11,
11,
13,
13,
15,
15,
17,
17,
18,
32,
19,
19,
20,
20,
20,
21,
26,
26,
23,
23,
23,
25,
... | [
[
2.100966453552246
],
[
2.1003997325897217
],
[
2.112027645111084
],
[
2.122974395751953
],
[
2.100966453552246
],
[
2.0805861949920654
],
[
2.0765185356140137
],
[
2.0785388946533203
],
[
2.112027645111084
],
[
2.0552618503570557
],
[... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
6,
7,
6,
8,
5,
9,
10,
11,
11,
12,
11,
13,
11,
14,
14,
15,
14,
16,
9,
17,
17,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
3... | [
[
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
],
[
1,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
1,
1,
1,
0,
2,
2,
2,
2,
2,
2,
2,
0
] | [
[
0,
0,
2,
31,
3,
3,
4,
4,
5,
8,
7,
7,
9,
9,
14,
11,
13,
15,
28,
16,
16,
16,
22,
22,
19,
19,
19,
21,
21,
21,
23,
23,
23,
25,
25,
27,
27,
30,
30,
29
],
[... | [
[
2.100966453552246
],
[
2.1003997325897217
],
[
2.112027645111084
],
[
2.122974395751953
],
[
2.100966453552246
],
[
2.0805861949920654
],
[
2.0765185356140137
],
[
2.0785388946533203
],
[
2.112027645111084
],
[
2.1099982261657715
],
[... | Cc1cc(C)c(C(=O)O)c(CC(C)(C)C(=O)O)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
6,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
15,
16,
16,
17,
17,
18,
16,
19,
19,
20,
20,
2... | [
[
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
],
[
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,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
51,
51,
7,
7,
8,
9,
10,
10,
11,
12,
12,
18,
13,
13,
15,
15,
17,
17,
19,
19,
20,
20,
50,
50,
21,
22,
22,
23,
23,
24,
24,
53,
53,
2... | [
[
1.8861398696899414
],
[
1.9975967407226562
],
[
1.8861398696899414
],
[
2.1160266399383545
],
[
2.0613181591033936
],
[
1.9975967407226562
],
[
2.1028780937194824
],
[
2.0710387229919434
],
[
2.1145095825195312
],
[
2.1160266399383545
]... | [
[
0,
1,
3,
4,
4,
5,
5,
6,
7,
8,
7,
9,
6,
10,
10,
11,
12,
13,
13,
14,
13,
15,
15,
16,
16,
17,
17,
18,
16,
19,
19,
20,
20,
21,
21,
22,
22,
23,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],... | [
0,
0,
1,
2,
2,
2,
2,
3,
3,
3,
2,
2,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
[
2,
43,
3,
4,
5,
6,
7,
12,
9,
11,
13,
14,
42,
15,
16,
16,
45,
45,
17,
20,
20,
19,
19,
21,
21,
22,
22,
49,
49,
23,
23,
24,
24,
28,
28,
44,
25,
25,
27,
27,
... | [
[
2.1028780937194824
],
[
2.0710387229919434
],
[
2.097201347351074
],
[
2.094310760498047
],
[
2.1028780937194824
],
[
2.08689546585083
],
[
2.094310760498047
],
[
2.113582134246826
],
[
2.11610746383667
],
[
2.11610746383667
],
[
... | CCOc1ccc(C(C)=O)cc1N1C(=O)C2C(C1=O)C1C=CC2C12CC2 |
[
[
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,
17,
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
],
[
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,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
43,
43,
5,
5,
6,
7,
8,
9,
10,
11,
12,
12,
42,
42,
13,
14,
15,
15,
16,
16,
17,
20,
20,
19,
19,
21,
21,
22,
45,
45,
23,
23,
24,
24,
25,
2... | [
[
2.043914794921875
],
[
2.1789236068725586
],
[
2.011737585067749
],
[
2.043914794921875
],
[
2.0955004692077637
],
[
2.0845305919647217
],
[
2.0345869064331055
],
[
2.1789236068725586
],
[
2.0924861431121826
],
[
2.096280097961426
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
21,
7,
2,
20,
11,
19,
13
],
[
... | [
[
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,
1,
1,
1,
2,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
[
2,
35,
3,
4,
5,
6,
7,
8,
9,
10,
34,
11,
14,
37,
37,
15,
16,
16,
17,
18,
39,
39,
19,
19,
20,
21,
22,
23,
24,
24,
25,
28,
28,
27,
27,
38,
38,
29,
29,
30,
... | [
[
2.0955004692077637
],
[
2.0845305919647217
],
[
2.0924861431121826
],
[
2.096280097961426
],
[
2.0955004692077637
],
[
2.0986194610595703
],
[
2.096280097961426
],
[
2.0989036560058594
],
[
2.0986194610595703
],
[
2.0845305919647217
],
... | COc1ccccc1NC(=O)c1sc2cccc(Cl)c2c1Cl |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
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,
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,
4,
5,
2,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
20,
20,
3,
3,
4,
5,
6,
6,
7,
8,
55,
9,
9,
10,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
54,
54,
19,
21,
21,
22,
48,
48,
23,
23,
24,
24,
25,
26,... | [
[
2.0986227989196777
],
[
2.130371570587158
],
[
1.9139573574066162
],
[
2.0436782836914062
],
[
2.1528353691101074
],
[
2.0986227989196777
],
[
2.0540454387664795
],
[
2.042604446411133
],
[
1.9139573574066162
],
[
2.200939893722534
],
... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
16,
24,
25,
26,
26,
27,
10,
... | [
[
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
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
3,
4,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6,
6,
5,
7,
7,
7
] | [
[
0,
3,
4,
41,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
40,
15,
16,
43,
17,
18,
19,
20,
21,
34,
22,
47,
47,
23,
24,
25,
26,
27,
28,
29,
30,
30,
46,
31,
... | [
[
2.0986227989196777
],
[
2.0986227989196777
],
[
2.096374034881592
],
[
2.1068453788757324
],
[
2.0830235481262207
],
[
2.0939040184020996
],
[
2.096374034881592
],
[
2.091045379638672
],
[
2.1004440784454346
],
[
2.0939040184020996
],
... | O=C(COc1ccc(Br)cc1)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
2,
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
],
[
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,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
67,
67,
3,
3,
4,
4,
18,
18,
5,
5,
6,
69,
7,
7,
8,
9,
10,
10,
11,
14,
13,
13,
15,
15,
16,
68,
68,
17,
19,
19,
20,
52,
52,
21,
21,
22,
22,
... | [
[
2.195767402648926
],
[
2.210996150970459
],
[
2.2396228313446045
],
[
1.8777344226837158
],
[
1.8787472248077393
],
[
2.3298821449279785
],
[
2.195767402648926
],
[
1.876395344734192
],
[
2.0990288257598877
],
[
2.094923973083496
],
[... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
2,
10,
12,
13,
13,
14,
14,
15,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
15,
25,
25,
26,
10,
... | [
[
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,
1,
1,
1,
1,
1,
1,
1,
0,
2,
3,
3,
3,
3,
4,
5,
5,
6,
6,
6,
6,
6,
6,
3,
3,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
55,
55,
3,
3,
16,
4,
57,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
56,
15,
17,
40,
40,
18,
59,
19,
20,
21,
22,
23,
36,
26,
63,
27,
28,
29,
30... | [
[
2.195767402648926
],
[
2.210996150970459
],
[
1.8777344226837158
],
[
1.8787472248077393
],
[
2.3298821449279785
],
[
2.195767402648926
],
[
1.876395344734192
],
[
1.9230338335037231
],
[
2.0955071449279785
],
[
2.097367763519287
],
[... | Cc1c(-c2ccc(F)cc2)n(Cc2ccc(OCCN3CCCCC3)cc2)c2ccc(O)cc12 |
[
[
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,
1,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21... | [
[
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
],
[
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
],
[
6,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
26,
3,
3,
4,
4,
5,
6,
45,
45,
7,
7,
8,
8,
9,
10,
10,
10,
18,
11,
11,
13,
13,
13,
15,
15,
15,
17,
17,
17,
19,
19,
20,
21,
22,
22,
44,
44,
23,
... | [
[
2.133460760116577
],
[
2.1632542610168457
],
[
1.8910248279571533
],
[
2.1062679290771484
],
[
2.133460760116577
],
[
1.9841358661651611
],
[
2.085118293762207
],
[
2.058471918106079
],
[
1.8910248279571533
],
[
2.1230249404907227
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
6,
7,
6,
8,
6,
9,
5,
10,
10,
11,
11,
12,
12,
13,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
21,
22,
12,
3,
22,
16
],
[
1,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
1,
1,
2,
2,
2,
2,
1,
1,
1,
1,
3,
4,
5,
5,
5,
5,
5,
5,
5
] | [
[
0,
3,
4,
35,
35,
5,
6,
7,
14,
9,
9,
11,
11,
13,
13,
15,
16,
17,
18,
18,
34,
19,
21,
21,
22,
37,
23,
24,
25,
26,
26,
27,
30,
29,
29,
31,
31,
32,
36,
33
]... | [
[
2.133460760116577
],
[
2.133460760116577
],
[
2.1230249404907227
],
[
2.0241570472717285
],
[
2.1651761531829834
],
[
2.1348071098327637
],
[
2.071305751800537
],
[
2.1230249404907227
],
[
2.114035129547119
],
[
1.8641939163208008
],
... | O=C(Cn1cc(C(F)(F)F)ccc1=O)NCc1ccc(F)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,
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
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
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,
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,
8,
7,
7,
9,
9,
10,
77,
77,
11,
11,
12,
12,
13,
14,
14,
68,
68,
15,
15,
16,
79,
79,
17,
17,
18,
19,
20,
20,
21,
22,
22,
81,
81,
23... | [
[
1.9440984725952148
],
[
2.1260838508605957
],
[
1.9440984725952148
],
[
2.1653010845184326
],
[
1.9909796714782715
],
[
2.1260838508605957
],
[
1.9962732791900635
],
[
1.965701699256897
],
[
2.1653010845184326
],
[
2.126873731613159
],
... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
17,
18,
19,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
26,
28,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8,
8,
8,
7,
7,
4,
4,
3,
3,
3,
3
] | [
[
4,
61,
61,
5,
6,
7,
52,
52,
8,
63,
63,
9,
10,
11,
12,
12,
13,
14,
14,
65,
65,
15,
15,
18,
17,
17,
19,
19,
20,
21,
48,
24,
67,
25,
26,
27,
28,
29,
44,
30,
... | [
[
1.872419834136963
],
[
1.7501529455184937
],
[
1.9645034074783325
],
[
1.8532955646514893
],
[
1.8672206401824951
],
[
1.872419834136963
],
[
1.989743709564209
],
[
1.7656641006469727
],
[
1.9541242122650146
],
[
1.834364891052246
],
... | CCNC(=O)C1OC(n2cnc3c(N)nc(NCCN4CCN(c5ccc(Cl)cc5F)CC4)nc32)C(O)C1O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
9,
13,
13,
14,
14,
15,
15,
16,
16,
17,
5,
18,
18,
19,
19,
2,
17,
6,
... | [
[
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,
39,
5,
5,
6,
7,
8,
8,
9,
10,
10,
34,
11,
11,
12,
41,
13,
13,
14,
14,
15,
16,
16,
43,
43,
17,
17,
18,
18,
24,
19,
19,
21,
21,
23,
23,
25... | [
[
2.038053035736084
],
[
2.202440023422241
],
[
2.0028865337371826
],
[
2.038053035736084
],
[
2.0953168869018555
],
[
2.1106481552124023
],
[
2.202440023422241
],
[
2.0778331756591797
],
[
2.1185500621795654
],
[
2.0953168869018555
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
9,
13,
13,
14,
14,
15,
15,
16,
16,
17,
5,
18,
18,
19,
19,
2,
17,
6,
16,
8
],
[
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
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
1,
1
] | [
[
2,
35,
3,
4,
5,
6,
7,
30,
8,
37,
9,
10,
10,
11,
12,
12,
39,
39,
13,
13,
14,
14,
20,
15,
15,
17,
17,
19,
19,
21,
21,
22,
23,
24,
25,
26,
26,
38,
38,
27,
... | [
[
2.0953168869018555
],
[
2.1106481552124023
],
[
2.0778331756591797
],
[
2.1185500621795654
],
[
2.0953168869018555
],
[
2.0606751441955566
],
[
2.1185500621795654
],
[
2.103287696838379
],
[
1.865006923675537
],
[
1.9021894931793213
],
... | COc1ccc(-c2nc3c([N+](=O)[O-])cccc3[nH]2)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,
12,
16,
16,
17,
16,
18,
18,
19,
19,
20,
19,
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,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
4,
5,
8,
8,
7,
7,
9,
9,
10,
55,
11,
11,
12,
13,
14,
14,
15,
16,
16,
52,
17,
17,
18,
57,
57,
19,
19,
20,
20,
21,
22,
22,
61,
61,
23,
23,
24... | [
[
1.9574573040008545
],
[
1.986804723739624
],
[
1.9574573040008545
],
[
1.8646425008773804
],
[
1.9434722661972046
],
[
1.986804723739624
],
[
1.9947963953018188
],
[
1.9811629056930542
],
[
1.8646425008773804
],
[
1.9402861595153809
],
... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
12,
16,
16,
17,
16,
18,
19,
20,
19,
21,
18,
22,
22,
23,
24,
25,
25,
26,
8... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
5,
5,
5,
4,
4,
6,
6,
6,
3
] | [
[
4,
43,
5,
6,
7,
8,
9,
40,
10,
45,
45,
11,
12,
12,
13,
14,
14,
49,
15,
15,
16,
22,
22,
17,
17,
18,
18,
44,
19,
21,
21,
23,
23,
26,
25,
25,
27,
27,
32,
29,
... | [
[
1.7995620965957642
],
[
1.8172682523727417
],
[
1.7807337045669556
],
[
1.8137545585632324
],
[
1.7995620965957642
],
[
1.9435365200042725
],
[
1.8137545585632324
],
[
1.8172682523727417
],
[
2.149535655975342
],
[
2.1407899856567383
],... | CCNC(C)C1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
5,
8,
8,
9,
9,
10,
10,
11,
10,
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
],
[
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,
83,
3,
3,
4,
5,
6,
6,
7,
8,
8,
8,
78,
9,
9,
14,
14,
11,
11,
11,
13,
13,
13,
15,
15,
15,
16,
24,
24,
17,
17,
18,
18,
19,
21,
21,
23,
23,
25,
... | [
[
2.0998663902282715
],
[
2.0993781089782715
],
[
2.102897882461548
],
[
2.1026124954223633
],
[
2.0998663902282715
],
[
2.0822815895080566
],
[
2.0880587100982666
],
[
2.102897882461548
],
[
2.0890746116638184
],
[
2.10087513923645
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
9,
10,
10,
11,
10,
12,
13,
14,
14,
15,
15,
16,
16,
17,
19,
20,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
... | [
[
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,
1,
2,
2,
2,
2,
3,
3,
3,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
8,
8,
8,
8,
9,
10,
10,
10,
10,
10,
10,
3,
3,
3,
0,
0
] | [
[
0,
0,
2,
63,
3,
3,
4,
5,
6,
6,
7,
8,
8,
58,
9,
9,
11,
11,
13,
13,
14,
14,
17,
17,
19,
19,
20,
52,
52,
21,
22,
23,
24,
25,
27,
32,
65,
33,
34,
35,
36,
... | [
[
2.0998663902282715
],
[
2.0993781089782715
],
[
2.102897882461548
],
[
2.1026124954223633
],
[
2.0998663902282715
],
[
2.0822815895080566
],
[
2.0880587100982666
],
[
2.102897882461548
],
[
2.0890746116638184
],
[
2.10087513923645
],
... | Cc1ccc(S(=O)(=O)N(CC(C)C)C(CCCCNC(=O)N(CCc2ccccc2)Cc2ccccc2)C(=O)O)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
0,
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,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
3,
5,
1,
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,
1,
0,
1
],
[
6,
0,
2,
5,
... | [
[
0,
14,
14,
1,
2,
3,
4,
4,
5,
6,
61,
7,
7,
8,
9,
10,
11,
12,
60,
60,
13,
15,
16,
63,
17,
17,
18,
19,
20,
20,
21,
22,
22,
56,
23,
23,
24,
65,
25,
25,
26... | [
[
2.0144660472869873
],
[
2.109180450439453
],
[
2.0774037837982178
],
[
2.123141050338745
],
[
2.1574573516845703
],
[
2.0144660472869873
],
[
2.246476650238037
],
[
1.9892808198928833
],
[
2.1574573516845703
],
[
1.8235102891921997
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
0,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
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,
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,
1,
1,
1,
0,
0
] | [
[
0,
14,
14,
1,
2,
3,
4,
4,
5,
6,
59,
7,
7,
8,
9,
10,
11,
12,
58,
58,
13,
15,
16,
61,
17,
17,
18,
19,
20,
21,
54,
22,
63,
23,
24,
24,
25,
26,
65,
65,
27... | [
[
2.0144660472869873
],
[
2.109180450439453
],
[
2.0774037837982178
],
[
2.123141050338745
],
[
2.1574573516845703
],
[
2.0144660472869873
],
[
2.246476650238037
],
[
1.9892808198928833
],
[
2.1574573516845703
],
[
1.8235102891921997
],
... | C(=NNC1=NCCN1)c1ccc(-c2cn3cc(C=NNC4=NCCN4)ccc3n2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
4,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
10,
15,
15,
16,
2,
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,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
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,
0,
0
],
[
6,
0,
2,
5,
0,
0,
1,
0,
0
],
[
15,
0,
4,
5,
... | [
[
0,
2,
2,
3,
4,
32,
32,
5,
5,
6,
6,
6,
7,
12,
12,
9,
9,
9,
11,
11,
11,
13,
13,
13,
14,
69,
15,
15,
16,
17,
18,
18,
19,
20,
20,
28,
21,
21,
24,
23,
23,
... | [
[
2.1450018882751465
],
[
2.061239719390869
],
[
1.8813071250915527
],
[
2.1450018882751465
],
[
2.1688528060913086
],
[
2.2004189491271973
],
[
2.139099597930908
],
[
2.061239719390869
],
[
2.3406100273132324
],
[
1.9319441318511963
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
4,
7,
7,
8,
8,
9,
9,
10,
11,
12,
11,
13,
13,
14,
10,
15,
15,
16,
2,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
0,
0,
0,
0,
0,
2,
2,
2,
2,
2,
2,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
2,
2,
3,
4,
30,
30,
5,
5,
6,
6,
6,
7,
12,
12,
9,
9,
9,
11,
11,
11,
13,
13,
13,
14,
65,
15,
15,
16,
17,
18,
19,
26,
22,
21,
23,
25,
27,
28,
64,
64,
... | [
[
2.1450018882751465
],
[
2.061239719390869
],
[
1.8813071250915527
],
[
2.1450018882751465
],
[
2.1688528060913086
],
[
2.2004189491271973
],
[
2.139099597930908
],
[
2.061239719390869
],
[
2.3406100273132324
],
[
1.9319441318511963
],
... | CNC(=NS(=O)(=O)c1ccc(C(=O)NO)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
8,
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
],
[
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,
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,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
47,
47,
3,
3,
4,
4,
5,
6,
6,
49,
49,
7,
7,
8,
51,
51,
9,
9,
10,
10,
11,
14,
14,
13,
13,
15,
15,
18,
18,
17,
17,
19,
19,
20,
53,
53,
21,
21,
... | [
[
2.122920036315918
],
[
2.0969982147216797
],
[
2.1499814987182617
],
[
2.057976245880127
],
[
2.067394733428955
],
[
2.122920036315918
],
[
2.063199996948242
],
[
2.103102207183838
],
[
2.073441743850708
],
[
2.1499814987182617
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
8,
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
],
[
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,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
47,
47,
3,
3,
4,
4,
5,
6,
6,
49,
49,
7,
7,
8,
51,
51,
9,
9,
10,
10,
11,
14,
14,
13,
13,
15,
15,
18,
18,
17,
17,
19,
19,
20,
53,
53,
21,
21,
... | [
[
2.122920036315918
],
[
2.0969982147216797
],
[
2.1499814987182617
],
[
2.057976245880127
],
[
2.067394733428955
],
[
2.122920036315918
],
[
2.063199996948242
],
[
2.103102207183838
],
[
2.073441743850708
],
[
2.1499814987182617
],
[
... | N=c1cc2c3cc(N)c(O)c4cccc(c5cccc(c1=O)c52)c43 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
2,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
11,
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
],
[
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,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
4,
16,
16,
5,
5,
6,
79,
7,
7,
8,
9,
10,
11,
12,
13,
14,
78,
78,
15,
17,
17,
18,
18,
81,
81,
19,
19,
20,
20,
85,
85,
21,
21,
22,
28,
23,... | [
[
1.9738396406173706
],
[
2.051136016845703
],
[
1.9139655828475952
],
[
1.9738396406173706
],
[
2.1597812175750732
],
[
2.065168857574463
],
[
2.2692933082580566
],
[
2.1933767795562744
],
[
2.051136016845703
],
[
1.970868706703186
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
11,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
22,
23,
23,
24,
24,
... | [
[
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,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
3,
4,
4,
4,
4,
5,
6,
6,
7,
7,
7,
7,
7,
4,
4,
8,
8,
2,
2
] | [
[
0,
3,
4,
63,
5,
6,
7,
8,
9,
10,
11,
12,
62,
13,
14,
14,
65,
65,
15,
16,
16,
69,
69,
17,
17,
18,
24,
19,
19,
20,
20,
64,
21,
23,
23,
25,
25,
26,
27,
28,
... | [
[
1.9738396406173706
],
[
1.9738396406173706
],
[
2.109524726867676
],
[
2.1149020195007324
],
[
2.058195114135742
],
[
2.0988030433654785
],
[
2.109524726867676
],
[
2.091350793838501
],
[
2.0988030433654785
],
[
2.0935277938842773
],
... | CCC(c1ccccc1)c1c2c(nn1C)CCc1cnc(Nc3ccc(OCCN4CCCC4)cc3OC)nc1-2 |
[
[
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,
8,
15,
15,
16,
16,
17,
17,
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
],
[
6,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
77,
77,
5,
5,
6,
6,
7,
8,
8,
44,
44,
9,
9,
10,
79,
11,
11,
12,
13,
14,
14,
15,
16,
16,
28,
28,
17,
17,
18,
83,
19,
19,
20,
21,
22,
23,
... | [
[
1.7461292743682861
],
[
2.09916353225708
],
[
2.200462818145752
],
[
1.7461292743682861
],
[
1.8192520141601562
],
[
1.8114370107650757
],
[
2.4033563137054443
],
[
2.09916353225708
],
[
1.9835028648376465
],
[
2.1132562160491943
],
[... | [
[
0,
1,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
8,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
15,
22,
4,
23,
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,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
2,
4,
4,
4,
4,
4,
4,
2,
1,
1,
1,
5,
5,
5,
5,
5,
5,
1,
6,
6,
6,
1,
1,
1
] | [
[
2,
65,
65,
3,
4,
5,
36,
36,
6,
67,
7,
8,
9,
10,
11,
22,
12,
71,
13,
14,
15,
16,
17,
18,
19,
20,
70,
21,
23,
34,
24,
73,
25,
26,
27,
28,
29,
30,
31,
32,
... | [
[
1.8192520141601562
],
[
1.8114370107650757
],
[
2.4033563137054443
],
[
1.9835028648376465
],
[
1.9460389614105225
],
[
1.8192520141601562
],
[
2.220730781555176
],
[
1.8635835647583008
],
[
2.0863394737243652
],
[
2.0515074729919434
],... | CSc1nn(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)c2nc(-c3ccccc3)c(C(C)=O)c(N)c12 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
10,
13,
13,
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,
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,
59,
59,
11,
11,
12,
12,
13,
14,
63,
63,
15,
15,
16,
17,
18,
18,
19,
20,
24,
21,
21,
23,
25,
25,
26,
26,
62,
62... | [
[
1.8874461650848389
],
[
1.9902076721191406
],
[
1.8874461650848389
],
[
2.1866910457611084
],
[
1.9183497428894043
],
[
1.9902076721191406
],
[
2.161985158920288
],
[
2.2472429275512695
],
[
2.1866910457611084
],
[
2.178114652633667
],
... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
10,
13,
13,
14,
14,
15,
17,
18,
17,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
25,
27,
27,... | [
[
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,
4,
3,
3,
3,
5,
6,
6,
6,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] | [
[
4,
45,
5,
6,
6,
7,
8,
49,
49,
9,
9,
10,
11,
12,
13,
16,
17,
18,
18,
48,
48,
19,
20,
44,
21,
21,
23,
25,
26,
26,
28,
47,
29,
29,
30,
31,
32,
32,
33,
34,
... | [
[
1.9378244876861572
],
[
1.8728806972503662
],
[
1.8738731145858765
],
[
2.2538180351257324
],
[
1.8741426467895508
],
[
1.9378244876861572
],
[
2.0610687732696533
],
[
2.033740520477295
],
[
1.8653239011764526
],
[
2.2538180351257324
],... | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C=Cc1ccc2c(c1)OCO2 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
9,
11,
9,
12,
7,
13,
13,
14,
13,
15,
13,
16,
5,
17,
17,
1
],
[
1,
0,
2,
1,
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
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
6,
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,
35,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
32,
11,
11,
12,
12,
12,
13,
16,
16,
16,
24,
24,
24,
15,
15,
15,
17,
17,
17,
19,
19,
19,
21,
21,
21,
23,
23... | [
[
2.099557876586914
],
[
2.0731685161590576
],
[
2.1038618087768555
],
[
2.110900402069092
],
[
2.099557876586914
],
[
2.110184907913208
],
[
2.0833983421325684
],
[
2.1038618087768555
],
[
2.0908474922180176
],
[
2.0833983421325684
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
7,
9,
9,
10,
9,
11,
9,
12,
7,
13,
13,
14,
13,
15,
13,
16,
5,
17,
17,
1
],
[
1,
0,
2,
1,
3,
2,
4,
3,
... | [
[
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,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
0
] | [
[
0,
0,
2,
33,
3,
3,
4,
5,
6,
7,
8,
9,
30,
10,
10,
10,
14,
14,
14,
22,
22,
22,
13,
13,
13,
15,
15,
15,
17,
17,
17,
19,
19,
19,
21,
21,
21,
23,
23,
23,
2... | [
[
2.099557876586914
],
[
2.0731685161590576
],
[
2.1038618087768555
],
[
2.110900402069092
],
[
2.099557876586914
],
[
2.110184907913208
],
[
2.0833983421325684
],
[
2.1038618087768555
],
[
2.0908474922180176
],
[
2.0833983421325684
],
... | C[n+]1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)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,
12,
13,
13,
14,
14,
15,
14,
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
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
6,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
67,
67,
3,
3,
4,
4,
5,
6,
6,
48,
48,
7,
7,
10,
10,
9,
9,
11,
11,
12,
69,
69,
69,
13,
13,
14,
14,
15,
16,
16,
71,
71,
17,
17,
18,
42,
42,
42,
... | [
[
1.8807759284973145
],
[
1.9653489589691162
],
[
1.9754271507263184
],
[
1.93150794506073
],
[
2.0396575927734375
],
[
1.8807759284973145
],
[
1.9424145221710205
],
[
2.01800537109375
],
[
1.974556565284729
],
[
1.9754271507263184
],
[... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
9,
22,
22,
23,
22,
... | [
[
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,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
2,
2,
2,
0,
0,
0,
0,
4,
4,
4,
4,
4
] | [
[
0,
0,
2,
59,
3,
3,
4,
5,
42,
42,
8,
61,
61,
61,
9,
10,
10,
11,
12,
12,
63,
63,
13,
13,
14,
36,
36,
36,
15,
15,
16,
17,
18,
18,
62,
62,
19,
20,
21,
21,
... | [
[
1.8807759284973145
],
[
1.9653489589691162
],
[
1.9754271507263184
],
[
1.93150794506073
],
[
1.8807759284973145
],
[
1.9424145221710205
],
[
1.974556565284729
],
[
1.9754271507263184
],
[
1.936919093132019
],
[
1.9424982070922852
],
... | CC1CN(C(=O)N2Cc3c([nH][nH]c3=NC(=O)c3ccccn3)C2(C)C)C(C)CN1CCCC#N |
[
[
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,
18,
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,
24,
25,
26,
57,
27,
27,
28,
29,
30,
30,
31,
32,
32,
52,
33,
33,
... | [
[
1.9458853006362915
],
[
1.943127155303955
],
[
1.9458853006362915
],
[
1.9404670000076294
],
[
1.943127155303955
],
[
1.9822438955307007
],
[
1.9404670000076294
],
[
1.9794572591781616
],
[
1.9822438955307007
],
[
1.9798007011413574
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
18,
20,
20,
21,
21,
22,
21,
23,
23,
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,
1,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
2,
2
] | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
21,
22,
51,
23,
24,
25,
26,
27,
46,
28,
28,
53,
53,
53,
29,
32,
31,
31,
33,
33,
34,
... | [
[
1.9458853006362915
],
[
1.943127155303955
],
[
1.9458853006362915
],
[
1.9404670000076294
],
[
1.943127155303955
],
[
1.9822438955307007
],
[
1.9404670000076294
],
[
1.9794572591781616
],
[
1.9822438955307007
],
[
1.9798007011413574
],
... | CCCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
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
],
[
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,
67,
3,
3,
4,
5,
6,
6,
7,
8,
8,
64,
9,
9,
12,
12,
11,
11,
13,
13,
16,
16,
15,
15,
17,
17,
18,
69,
19,
19,
20,
21,
22,
22,
23,
24,
24,
62,
25,
... | [
[
1.9542717933654785
],
[
1.9541579484939575
],
[
1.8053858280181885
],
[
1.798026442527771
],
[
1.9542717933654785
],
[
1.8158302307128906
],
[
1.8294641971588135
],
[
1.8053858280181885
],
[
2.004290819168091
],
[
1.8254719972610474
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
11,
12,
13,
14,
15,
16,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
27,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
1,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
8,
8,
8,
8,
6,
3,
0
] | [
[
0,
0,
2,
51,
3,
3,
4,
5,
6,
7,
48,
12,
53,
13,
14,
15,
16,
17,
46,
22,
55,
23,
24,
25,
26,
27,
44,
28,
57,
29,
30,
31,
32,
33,
34,
35,
36,
56,
37,
39,
... | [
[
1.9542717933654785
],
[
1.9541579484939575
],
[
1.8053858280181885
],
[
1.798026442527771
],
[
1.9542717933654785
],
[
1.8158302307128906
],
[
1.8294641971588135
],
[
1.8053858280181885
],
[
1.8254719972610474
],
[
1.8294641971588135
],... | CN1CCC(N(C)C(=O)N2CCC(N(C)C(=O)c3ccc(-c4ccccc4C(F)(F)F)s3)C2)C1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
1,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
8,
3,
16,
11,
9,
5,
17,
13
... | [
[
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
],... | [
[
6,
0,
2,
5,
1,
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,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
18,
3,
3,
4,
4,
5,
6,
35,
35,
7,
7,
8,
8,
9,
10,
39,
11,
11,
12,
13,
14,
14,
34,
34,
15,
16,
38,
38,
17,
17,
19,
19,
20,
20,
21,
22,
37,
37,
... | [
[
2.15610933303833
],
[
2.2164111137390137
],
[
2.109464168548584
],
[
2.1707701683044434
],
[
2.15610933303833
],
[
1.9106370210647583
],
[
1.9444081783294678
],
[
1.921593189239502
],
[
2.109464168548584
],
[
1.801832914352417
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
1,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
8,
3,
16,
11,
9,
5,
17,
13
],
[
1,
0,
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
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
0,
2,
2,
2,
2,
2,
2,
2
] | [
[
0,
0,
3,
3,
4,
31,
31,
5,
6,
6,
7,
8,
35,
9,
9,
10,
11,
12,
12,
30,
13,
14,
34,
34,
15,
15,
17,
17,
18,
33,
33,
19,
20,
20,
21,
22,
37,
23,
23,
24,
25... | [
[
2.15610933303833
],
[
2.2164111137390137
],
[
2.15610933303833
],
[
1.9106370210647583
],
[
1.801832914352417
],
[
1.8924164772033691
],
[
1.79231858253479
],
[
1.7841200828552246
],
[
1.903222918510437
],
[
1.7762534618377686
],
[
... | N=C(NC1CC2CCC1C2)NC1CC2CCC1C2 |
[
[
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,
1,
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,
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
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
28,
28,
3,
3,
4,
4,
5,
6,
43,
7,
7,
8,
9,
10,
10,
11,
12,
12,
24,
13,
13,
14,
47,
15,
15,
16,
17,
18,
19,
20,
21,
22,
46,
46,
23,
25,
25,
26,... | [
[
2.216327667236328
],
[
2.0552423000335693
],
[
2.2180190086364746
],
[
2.1516103744506836
],
[
2.07230544090271
],
[
2.216327667236328
],
[
2.0111870765686035
],
[
2.168154239654541
],
[
2.049138069152832
],
[
2.2180190086364746
],
[
... | [
[
0,
1,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
6,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
21,
14,
3,
21,
15,
12,
7
],
[
... | [
[
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,
3,
3,
3,
2,
2,
4,
4,
4,
4,
4,
4,
4
] | [
[
2,
35,
3,
4,
5,
6,
7,
18,
8,
39,
9,
10,
11,
12,
13,
14,
15,
16,
38,
17,
19,
20,
34,
21,
22,
37,
23,
24,
25,
26,
26,
27,
30,
29,
29,
31,
31,
32,
36,
33
]... | [
[
2.1008999347686768
],
[
2.110285520553589
],
[
2.0657503604888916
],
[
2.1327908039093018
],
[
2.1008999347686768
],
[
2.034494161605835
],
[
2.1327908039093018
],
[
2.1217710971832275
],
[
1.9210306406021118
],
[
1.9190139770507812
],
... | O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)nc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
1,
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... | [
[
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
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
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,
14,
14,
3,
3,
4,
49,
5,
5,
6,
7,
8,
9,
10,
11,
12,
48,
48,
13,
15,
15,
16,
51,
17,
17,
18,
19,
20,
21,
22,
22,
23,
24,
46,
25,
25,
26,
26,... | [
[
1.9480347633361816
],
[
1.978556513786316
],
[
2.089749336242676
],
[
2.1295828819274902
],
[
2.0781731605529785
],
[
2.1009879112243652
],
[
1.9480347633361816
],
[
2.1829562187194824
],
[
2.1112537384033203
],
[
2.109267234802246
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
14,
16,
17,
18,
18,
19,
19,
20,
20,
21,
20,
22,
22,
23,
12,
24,
7,
... | [
[
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,
1,
1,
1,
2,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
2
] | [
[
2,
41,
3,
4,
5,
6,
7,
8,
9,
10,
40,
11,
12,
43,
13,
14,
15,
16,
17,
18,
19,
38,
20,
20,
23,
23,
25,
25,
26,
45,
27,
28,
29,
30,
30,
31,
34,
33,
33,
35,
... | [
[
2.1112537384033203
],
[
2.109267234802246
],
[
2.0638206005096436
],
[
2.094191789627075
],
[
2.1112537384033203
],
[
2.0920603275299072
],
[
2.094191789627075
],
[
2.0957188606262207
],
[
2.0920603275299072
],
[
2.109267234802246
],
... | CN(c1ccccc1)c1ccnc(NC(=N)Nc2ccc(Cl)cc2)n1 |
[
[
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,
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,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
63,
63,
5,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
13,
14,
14,
62,
62,
15,
16,
16,
17,
17,
18,
65,
19,
19,
20,
21,
22,
22,
23,
24,
67,
67,
25... | [
[
1.9720031023025513
],
[
1.9835256338119507
],
[
1.9114726781845093
],
[
1.9720031023025513
],
[
1.8740202188491821
],
[
2.1273818016052246
],
[
2.087946891784668
],
[
1.9835256338119507
],
[
1.8723245859146118
],
[
2.0166659355163574
],... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
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,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
3,
4,
5,
5,
5,
5,
5,
5,
2,
2,
1,
1,
1
] | [
[
2,
53,
53,
3,
4,
4,
5,
8,
7,
7,
9,
9,
10,
11,
12,
12,
52,
13,
14,
14,
15,
15,
16,
55,
17,
17,
18,
19,
20,
20,
21,
22,
57,
57,
23,
23,
24,
25,
46,
26,
... | [
[
1.8740202188491821
],
[
2.1273818016052246
],
[
2.087946891784668
],
[
1.8723245859146118
],
[
2.0166659355163574
],
[
2.190204381942749
],
[
1.8740202188491821
],
[
2.0511114597320557
],
[
2.0166659355163574
],
[
2.076282262802124
],
... | CCC1CC(O)=NN=C1c1ccc2nc(-c3ccc(OCc4ccccn4)cc3)oc2c1 |
[
[
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,
1,
18,
18,
19,
19,
20,
20,
21... | [
[
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
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
0,
0,
2,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
... | [
[
0,
0,
0,
2,
2,
34,
57,
57,
3,
3,
3,
6,
5,
5,
7,
7,
8,
8,
9,
10,
61,
61,
11,
11,
12,
13,
14,
15,
16,
17,
18,
18,
60,
60,
19,
20,
21,
21,
22,
22,
23,
... | [
[
1.9564238786697388
],
[
1.9704922437667847
],
[
2.0431406497955322
],
[
2.151761531829834
],
[
1.9437675476074219
],
[
1.5012346506118774
],
[
1.5644456148147583
],
[
1.9895586967468262
],
[
1.9564238786697388
],
[
1.9976966381072998
],... | [
[
0,
1,
2,
3,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
1,
18,
18,
19,
19,
20,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
... | [
[
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,
4,
5,
5,
5,
5,
5,
5,
0,
0,
0,
6,
7,
7,
7,
7,
7,
7,
7
] | [
[
0,
0,
24,
43,
4,
47,
5,
6,
7,
8,
9,
10,
11,
12,
46,
13,
14,
49,
15,
16,
17,
18,
19,
20,
21,
22,
48,
23,
25,
25,
26,
27,
28,
42,
42,
29,
30,
45,
45,
31,
... | [
[
1.9704922437667847
],
[
2.0431406497955322
],
[
1.5012346506118774
],
[
1.5644456148147583
],
[
2.117586612701416
],
[
2.0771474838256836
],
[
2.0726664066314697
],
[
2.095886707305908
],
[
2.117586612701416
],
[
2.085921287536621
],
... | CC1(C(=O)Nc2ccccc2Cc2ccccc2)CCN1Cc1ccccc1Cl |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
4,
13,
13,
14,
14,
15,
15,
16,
14,
2,
11,
5
],
[
1,
0,
2,
1,
3,
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
],
[
0,
0,
1
],
[
0,
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,
1,
1
],
[
7,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
33,
33,
5,
5,
6,
6,
7,
8,
8,
24,
9,
9,
10,
35,
35,
11,
11,
12,
13,
14,
15,
16,
16,
17,
20,
20,
19,
19,
34,
34,
21,
21,
23,
23,
25,
25,
... | [
[
2.1227593421936035
],
[
2.00538969039917
],
[
2.4146738052368164
],
[
2.1227593421936035
],
[
1.8325003385543823
],
[
1.9297573566436768
],
[
2.235644817352295
],
[
2.00538969039917
],
[
1.8630626201629639
],
[
2.0419020652770996
],
[... | [
[
0,
1,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
4,
13,
13,
14,
14,
15,
15,
16,
14,
2,
11,
5
],
[
1,
0,
3,
2,
4,
3,
6,
5,
7,
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,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1
] | [
[
2,
29,
29,
3,
4,
5,
20,
6,
31,
31,
7,
8,
9,
10,
11,
12,
12,
13,
16,
16,
15,
15,
30,
17,
17,
19,
19,
21,
22,
22,
28,
23,
24,
25,
25,
27
],
[
4,
23,
24,
... | [
[
1.8325003385543823
],
[
1.9297573566436768
],
[
2.235644817352295
],
[
1.8630626201629639
],
[
1.9942195415496826
],
[
1.8325003385543823
],
[
1.8043298721313477
],
[
2.1176629066467285
],
[
2.08565092086792
],
[
2.11253023147583
],
[... | CNc1oc(-c2cccc(Cl)c2Cl)nc1C#N |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
5,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
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
],
[
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,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
65,
65,
5,
5,
6,
6,
7,
8,
8,
69,
9,
9,
10,
18,
11,
11,
12,
12,
64,
64,
13,
14,
15,
15,
17,
19,
19,
20,
20,
21,
22,
58,
23,
23,
24,
25,
... | [
[
2.0511879920959473
],
[
2.170687675476074
],
[
2.027089834213257
],
[
2.0511879920959473
],
[
2.1151278018951416
],
[
2.0854580402374268
],
[
2.0269083976745605
],
[
2.170687675476074
],
[
2.085069179534912
],
[
2.0846140384674072
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
5,
10,
10,
11,
12,
13,
13,
14,
14,
15,
17,
18,
19,
20,
20,
21,
21,
22,
21,
23,
23,
24,
25,
26,
24,
27,
28,
... | [
[
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,
1,
1,
1,
2,
2,
1,
1,
3,
3,
3,
3,
4,
5,
5,
6,
6,
6,
6,
6,
6,
7,
7,
6,
8,
8,
1,
1,
1
] | [
[
2,
49,
3,
4,
4,
5,
6,
6,
53,
7,
7,
8,
14,
9,
9,
10,
48,
11,
15,
15,
16,
17,
42,
18,
20,
21,
23,
26,
51,
27,
28,
28,
29,
32,
31,
31,
33,
33,
34,
35,
38... | [
[
2.1151278018951416
],
[
2.0854580402374268
],
[
2.085069179534912
],
[
2.0846140384674072
],
[
2.0826570987701416
],
[
2.1151278018951416
],
[
2.079720973968506
],
[
2.1234312057495117
],
[
1.971095085144043
],
[
2.0846140384674072
],
... | COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OC)CCC2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.