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,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
10,
12,
8,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
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
],
[
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,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
7,
8,
9,
10,
10,
11,
14,
14,
13,
13,
15,
15,
16,
24,
17,
17,
18,
18,
19,
21,
21,
23,
23,
25,
25,
26,
26,
27,
30,
30,
29,
29,
3... | [
[
1.9150640964508057
],
[
1.9628028869628906
],
[
1.978209137916565
],
[
1.9150640964508057
],
[
1.9168245792388916
],
[
1.9628028869628906
],
[
1.9168245792388916
],
[
1.9466674327850342
],
[
1.978209137916565
],
[
2.123760938644409
],
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
10,
12,
14,
15,
16,
17,
17,
18,
19,
20,
22,
23,
23,
24,
23,
25,
23,
26,
18,
16
],
[
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,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
7,
8,
8,
8,
8,
8
] | [
[
0,
0,
4,
3,
3,
5,
5,
7,
10,
9,
11,
12,
13,
14,
14,
15,
17,
17,
19,
19,
22,
37,
23,
24,
36,
25,
28,
28,
28,
31,
31,
31,
33,
33,
33,
35,
35,
35
],
[
2,
... | [
[
1.9150640964508057
],
[
1.9628028869628906
],
[
1.978209137916565
],
[
1.9150640964508057
],
[
1.9168245792388916
],
[
1.9628028869628906
],
[
1.9168245792388916
],
[
1.978209137916565
],
[
1.8891315460205078
],
[
2.119687557220459
],
... | CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(=O)OCC(F)(F)F |
[
[
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,
12,
14,
14,
15,
8,
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
],
[
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,
41,
41,
5,
5,
6,
7,
8,
8,
9,
10,
10,
43,
43,
11,
11,
14,
14,
13,
13,
15,
15,
16,
16,
30,
17,
17,
18,
45,
19,
19,
20,
21,
22,
22,
23,
26... | [
[
2.053269386291504
],
[
2.170973062515259
],
[
2.0196454524993896
],
[
2.053269386291504
],
[
2.1012916564941406
],
[
2.0793778896331787
],
[
2.095951557159424
],
[
2.170973062515259
],
[
2.0925354957580566
],
[
2.0925629138946533
],
[... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
14,
15,
8,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
2,
18,
5,
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
],
[
1,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1,
1
] | [
[
2,
37,
37,
3,
4,
5,
6,
6,
7,
8,
8,
39,
39,
9,
9,
12,
11,
11,
13,
13,
26,
14,
41,
15,
16,
17,
18,
18,
19,
22,
21,
21,
23,
23,
24,
40,
25,
27,
28,
29,
3... | [
[
2.1012916564941406
],
[
2.0793778896331787
],
[
2.095951557159424
],
[
2.0925354957580566
],
[
2.0925629138946533
],
[
2.1012916564941406
],
[
2.0964717864990234
],
[
2.0994386672973633
],
[
2.0925629138946533
],
[
2.104997158050537
],
... | COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1C |
[
[
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,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
32,
33,
36,
35,
35,
37,
37,
38,
... | [
[
1.983182668685913
],
[
1.9807777404785156
],
[
1.983182668685913
],
[
1.9756312370300293
],
[
1.9807777404785156
],
[
2.0011720657348633
],
[
1.9756312370300293
],
[
2.0348682403564453
],
[
2.0011720657348633
],
[
1.9784493446350098
],
... | [
[
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,
20,
21,
21,
22,
24,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
3,
4,
4,
4,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
35,
36,
39,
40,
43,
46,
45,
... | [
[
1.983182668685913
],
[
1.9807777404785156
],
[
1.983182668685913
],
[
1.9756312370300293
],
[
1.9807777404785156
],
[
2.0011720657348633
],
[
1.9756312370300293
],
[
2.0348682403564453
],
[
2.0011720657348633
],
[
1.9784493446350098
],
... | CCCCCCCCCCCCCCCCCC(=O)NCCCNCCCNC(=O)CCCCCCCCCCCCCCCCC |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
1,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
13,
17,
17,
18,
18,
19,
19,
20,
5,
3,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
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,
10,
10,
3,
3,
4,
4,
5,
6,
41,
7,
7,
8,
40,
40,
9,
11,
11,
12,
43,
13,
13,
14,
15,
16,
16,
17,
18,
18,
45,
45,
19,
19,
22,
22,
21,
21,
23,
23,... | [
[
2.1632773876190186
],
[
2.0888805389404297
],
[
2.126620054244995
],
[
2.0685887336730957
],
[
2.131805181503296
],
[
2.1632773876190186
],
[
2.030592441558838
],
[
2.1052684783935547
],
[
2.0999817848205566
],
[
2.126620054244995
],
... | [
[
0,
1,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
13,
17,
17,
18,
18,
19,
19,
20,
5,
3,
16,
6,
15,
9,
20,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | [
[
2,
35,
3,
4,
34,
5,
6,
37,
7,
8,
9,
10,
10,
11,
12,
12,
39,
39,
13,
13,
16,
16,
15,
15,
17,
17,
18,
18,
41,
19,
19,
20,
26,
21,
21,
22,
22,
38,
38,
23,
... | [
[
1.0479660034179688
],
[
1.0491125583648682
],
[
1.0445371866226196
],
[
1.0491125583648682
],
[
1.0445371866226196
],
[
1.0479660034179688
],
[
2.0890493392944336
],
[
2.1235923767089844
],
[
2.0825040340423584
],
[
2.1148877143859863
]... | O=C(NC1CC1)c1ccc2c(Cl)c3c(nc2c1)CCCC3 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
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,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
55,
7,
7,
8,
9,
10,
10,
11,
12,
50,
13,
13,
14,
15,
16,
16,
17,
18,
18,
57,
57,
19,
19,
22,
21,
21,
23,
23,
24,
25,
26,
26,... | [
[
2.115236520767212
],
[
2.199230670928955
],
[
2.1295087337493896
],
[
2.065516233444214
],
[
2.115236520767212
],
[
1.9686062335968018
],
[
2.199230670928955
],
[
1.9686062335968018
],
[
2.095486640930176
],
[
2.0979061126708984
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
17,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
6,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
1,
1
] | [
[
0,
3,
4,
45,
5,
6,
7,
8,
9,
40,
12,
12,
47,
47,
13,
16,
15,
15,
17,
17,
18,
19,
20,
20,
46,
21,
23,
23,
24,
24,
27,
27,
29,
29,
30,
49,
31,
32,
33,
34,
... | [
[
2.115236520767212
],
[
2.115236520767212
],
[
2.095486640930176
],
[
2.0979061126708984
],
[
2.0881361961364746
],
[
2.102912425994873
],
[
2.095486640930176
],
[
2.0808656215667725
],
[
2.102912425994873
],
[
2.10099458694458
],
[
... | O=C(O)c1ccc(CCN2C(=O)CCC2C=CC(O)Cc2ccccc2)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,
1,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
15,
0,
4,
5,
... | [
[
0,
0,
2,
24,
24,
3,
3,
4,
5,
6,
6,
6,
7,
12,
12,
9,
9,
9,
11,
11,
11,
13,
13,
13,
14,
65,
15,
15,
16,
17,
18,
19,
20,
21,
22,
64,
64,
23,
25,
25,
26,
... | [
[
2.0685040950775146
],
[
2.1089048385620117
],
[
1.9494140148162842
],
[
2.0135860443115234
],
[
2.1153769493103027
],
[
2.0685040950775146
],
[
2.105691909790039
],
[
1.9642627239227295
],
[
1.9494140148162842
],
[
1.8853431940078735
],... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
4,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
24,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4
] | [
[
0,
2,
3,
4,
5,
6,
6,
6,
7,
12,
12,
9,
9,
9,
11,
11,
11,
13,
13,
13,
14,
57,
15,
15,
16,
17,
18,
19,
20,
21,
22,
56,
56,
23,
24,
27,
28,
59,
29,
30,
31... | [
[
2.0685040950775146
],
[
1.9494140148162842
],
[
2.0685040950775146
],
[
1.9642627239227295
],
[
1.9494140148162842
],
[
1.8853431940078735
],
[
1.890972375869751
],
[
1.8242801427841187
],
[
1.9642627239227295
],
[
2.0826804637908936
],... | O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
2,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
12,
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
],
[
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,
0
],
[
6,
0,
3,
5,
1,
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,
16,
73,
73,
17,
17,
20,
20,
19,
19,
21,
21,
22,
22,
79,
79,
23,
23,
24,
34,
25... | [
[
1.9797343015670776
],
[
1.8900728225708008
],
[
1.9221867322921753
],
[
1.9797343015670776
],
[
1.9501614570617676
],
[
2.1357333660125732
],
[
1.996707797050476
],
[
1.8900728225708008
],
[
1.910501480102539
],
[
1.9501614570617676
],
... | [
[
0,
1,
1,
2,
3,
4,
2,
5,
5,
6,
8,
9,
9,
10,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
12,
18,
18,
19,
19,
20,
21,
22,
25,
26,
26,
27,
27,
28,
28,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
1,
0,
0,
2,
3,
3,
3,
3,
3,
3,
3,
3,
4,
4,
3,
3,
3,
5,
5,
6,
7,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] | [
[
0,
2,
3,
6,
7,
9,
10,
10,
55,
11,
14,
14,
13,
13,
15,
15,
16,
16,
61,
17,
17,
18,
26,
19,
19,
20,
21,
22,
54,
23,
27,
27,
28,
29,
30,
60,
60,
31,
34,
57,
... | [
[
1.9797343015670776
],
[
1.9221867322921753
],
[
1.9797343015670776
],
[
2.1357333660125732
],
[
1.9221867322921753
],
[
2.1357333660125732
],
[
2.1081833839416504
],
[
2.0619423389434814
],
[
2.002066135406494
],
[
1.9513909816741943
],... | CCC(NC)C(=O)NC1C(=O)N2C(CCC1CN)CCC2C(=O)NC(c1ccccc1)c1ccccc1 |
[
[
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,
15,
17,
13,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
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
],
[
6,
0,
3,
5,
... | [
[
0,
2,
2,
3,
6,
6,
5,
5,
7,
7,
8,
75,
75,
9,
9,
10,
11,
12,
13,
14,
14,
74,
74,
15,
16,
17,
17,
18,
18,
19,
20,
77,
77,
21,
21,
22,
22,
23,
24,
24,
83,... | [
[
1.9932396411895752
],
[
2.1645853519439697
],
[
1.9569907188415527
],
[
1.9932396411895752
],
[
2.1653242111206055
],
[
2.155336618423462
],
[
2.1645853519439697
],
[
2.16152286529541
],
[
1.9569907188415527
],
[
2.16152286529541
],
[... | [
[
0,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
15,
17,
13,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
22,
24,
24,
25,
25... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
2,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
5,
5,
5,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
6,
6,
6,
6,
6,
6,
6,
6,
4,
4
] | [
[
4,
63,
5,
6,
7,
8,
9,
10,
62,
11,
12,
65,
13,
14,
14,
15,
16,
16,
71,
71,
17,
17,
18,
24,
24,
64,
19,
19,
21,
23,
25,
25,
26,
26,
42,
27,
27,
28,
67,
67,
... | [
[
1.8181495666503906
],
[
1.7987245321273804
],
[
1.9516290426254272
],
[
1.7904678583145142
],
[
1.8181495666503906
],
[
1.8064699172973633
],
[
1.7904678583145142
],
[
1.7987245321273804
],
[
1.9516290426254272
],
[
1.8064699172973633
]... | COC(=O)N1CCCC1Cn1nc2c(c1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
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,
19,
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
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
6,
0,
3,
5,
1,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
7,
0,
1,
5,
... | [
[
0,
0,
2,
55,
3,
3,
4,
4,
5,
8,
8,
8,
7,
7,
9,
9,
10,
57,
57,
48,
48,
11,
11,
11,
12,
13,
14,
14,
15,
18,
18,
17,
17,
56,
56,
56,
19,
19,
20,
20,
21,
... | [
[
2.1197657585144043
],
[
2.1194968223571777
],
[
2.178100824356079
],
[
2.180429220199585
],
[
2.1197657585144043
],
[
2.0416905879974365
],
[
2.0914764404296875
],
[
2.0201869010925293
],
[
2.178100824356079
],
[
1.841606616973877
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
11,
12,
12,
13,
13,
14,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
21,
22,
14,
23,
23,
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,
1,
1,
1,
1,
2,
3,
3,
3,
3,
3,
3,
3,
1,
1,
0,
0,
0
] | [
[
0,
0,
2,
49,
3,
3,
4,
4,
5,
8,
8,
8,
7,
7,
9,
9,
10,
51,
42,
42,
11,
11,
11,
12,
13,
14,
14,
15,
18,
17,
17,
50,
50,
50,
19,
19,
20,
53,
21,
22,
23,
... | [
[
2.1197657585144043
],
[
2.1194968223571777
],
[
2.178100824356079
],
[
2.180429220199585
],
[
2.1197657585144043
],
[
2.0416905879974365
],
[
2.0914764404296875
],
[
2.0201869010925293
],
[
2.178100824356079
],
[
1.841606616973877
],
... | O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(F)cc3)nc2)C(=O)N1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
11,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
8,
8,
69,
69,
9,
9,
12,
11,
11,
13,
13,
14,
14,
15,
16,
54,
54,
17,
17,
18,
18,
19,
20,
20,
71,
71,
21,
21,
22,
22,
34,
... | [
[
2.1755518913269043
],
[
1.922074556350708
],
[
2.071138381958008
],
[
2.1755518913269043
],
[
2.18548321723938
],
[
1.922074556350708
],
[
2.18548321723938
],
[
1.968687653541565
],
[
1.961669683456421
],
[
2.071138381958008
],
[
... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
5,
7,
7,
8,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
11,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
23,
25,
25... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
3,
4,
4,
5,
5,
5,
5,
5,
5,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
2,
2,
2,
6,
7,
7,
7
] | [
[
0,
3,
4,
4,
55,
5,
8,
7,
7,
9,
9,
10,
11,
44,
44,
12,
57,
57,
13,
24,
14,
59,
15,
16,
17,
18,
19,
20,
21,
22,
58,
23,
25,
26,
26,
27,
28,
61,
61,
29,
... | [
[
2.1755518913269043
],
[
2.1755518913269043
],
[
1.9378358125686646
],
[
1.9584707021713257
],
[
1.9214904308319092
],
[
1.9543973207473755
],
[
1.9593052864074707
],
[
1.9378358125686646
],
[
1.8731426000595093
],
[
1.9584707021713257
]... | CC(=O)OC1C(C)OC(Oc2c(-c3ccccc3)oc3cccc(O)c3c2=O)C(O)C1OC(C)=O |
[
[
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,
9,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
2,
0,
1
],
[
2,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
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,
79,
79,
5,
5,
6,
6,
7,
8,
70,
9,
9,
10,
10,
11,
12,
12,
81,
81,
13,
13,
16,
16,
15,
15,
17,
17,
18,
32,
32,
19,
19,
20,
20,
21,
22,
85,... | [
[
3.0949161052703857
],
[
2.0974841117858887
],
[
2.099778175354004
],
[
3.0949161052703857
],
[
2.1028852462768555
],
[
2.107581615447998
],
[
2.1022439002990723
],
[
2.0974841117858887
],
[
2.0858378410339355
],
[
2.106019973754883
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
6,
7,
7,
8,
7,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
9,
17,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
17,
26,
26,
... | [
[
2,
0,
1
],
[
2,
0,
1
],
[
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
],... | [
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
2,
5,
5,
6,
6,
6,
6,
6,
6,
2,
2,
2,
7,
8,
8,
8,
8,
8,
8,
0,
0,
0,
0
] | [
[
0,
2,
2,
3,
4,
63,
63,
5,
5,
6,
7,
54,
8,
8,
65,
9,
12,
11,
11,
13,
13,
24,
14,
69,
15,
16,
17,
18,
19,
20,
21,
22,
68,
23,
25,
38,
38,
28,
71,
29,
30... | [
[
3.0949161052703857
],
[
2.0974841117858887
],
[
2.099778175354004
],
[
3.0949161052703857
],
[
2.1028852462768555
],
[
2.107581615447998
],
[
2.1022439002990723
],
[
2.0974841117858887
],
[
2.0858378410339355
],
[
2.0762836933135986
],
... | N#Cc1cc(CN2C(=O)N(Cc3ccccc3)C(CCc3ccccc3)C(O)C2Cc2ccccc2)ccc1F |
[
[
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,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
7,
8,
9,
10,
11,
12,
12,
13,
14,
47,
47,
15,
15,
16,
17,
18,
19,
20,
21,
22,
22,
46,
46,
23,
24,
25,
25,
26,
26,
27,
30,
29,
2... | [
[
1.91178297996521
],
[
1.955655574798584
],
[
1.9650359153747559
],
[
1.91178297996521
],
[
1.9201396703720093
],
[
1.955655574798584
],
[
1.9201396703720093
],
[
1.9736840724945068
],
[
1.9650359153747559
],
[
1.9564268589019775
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
14,
15,
14,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
12,
7,
23,
18
],
[
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
2,
3,
3,
3,
3,
3,
3,
4,
5,
5,
5,
6,
6,
6,
6,
6,
6,
6
] | [
[
0,
3,
4,
7,
8,
35,
9,
10,
11,
12,
13,
14,
15,
16,
34,
17,
19,
21,
22,
22,
24,
37,
25,
25,
26,
27,
28,
29,
30,
31,
32,
36,
36,
33
],
[
2,
1,
6,
5,
10,
... | [
[
1.91178297996521
],
[
1.91178297996521
],
[
1.9736840724945068
],
[
1.9736840724945068
],
[
2.0993313789367676
],
[
2.0759921073913574
],
[
2.0948991775512695
],
[
2.091339588165283
],
[
2.0993313789367676
],
[
2.1002683639526367
],
[... | CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1 |
[
[
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,
16,
20,
11,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
4,
81,
81,
5,
5,
6,
6,
48,
48,
7,
7,
8,
83,
9,
9,
10,
11,
12,
12,
13,
14,
14,
42,
42,
15,
15,
16,
87,
17,
17,
18,
19,
20,
20,
21,
22,
... | [
[
1.9188145399093628
],
[
2.0568366050720215
],
[
2.083156108856201
],
[
1.9188145399093628
],
[
2.0911383628845215
],
[
2.036102771759033
],
[
2.0328445434570312
],
[
2.1902105808258057
],
[
2.0568366050720215
],
[
2.143035888671875
],
... | [
[
0,
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
16,
20,
11,
21,
7,
22,
22,
23,
22,
24,
3,
... | [
[
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
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
3,
2,
2,
2,
1,
1,
1,
1,
1,
1,
1,
5,
5,
5,
1,
1,
6,
6,
6,
1
] | [
[
2,
69,
69,
3,
40,
40,
4,
71,
5,
6,
7,
8,
9,
34,
34,
10,
75,
11,
12,
13,
14,
15,
32,
16,
79,
17,
18,
19,
20,
21,
22,
22,
23,
24,
24,
30,
25,
25,
27,
27,
... | [
[
2.036102771759033
],
[
2.0328445434570312
],
[
2.1902105808258057
],
[
2.143035888671875
],
[
2.1162941455841064
],
[
2.1281158924102783
],
[
1.9323971271514893
],
[
1.943717360496521
],
[
1.9364502429962158
],
[
1.9465616941452026
],
... | COc1c(N2CCN(c3nnc(-c4cccc([N+](=O)[O-])c4)s3)C(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
7,
11,
11,
12,
12,
13,
13,
14,
9,
5,
14,
6
],
[
1,
0,
2,
1,
3,
2,
4,
2,
5,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
6,
5,
5,
7,
7,
8,
8,
9,
10,
10,
29,
29,
11,
11,
12,
12,
31,
13,
13,
14,
20,
15,
15,
16,
16,
28,
28,
17,
19,
19,
21,
21,
22,
23,
24,
25,
26... | [
[
1.9627310037612915
],
[
2.131941556930542
],
[
2.0409462451934814
],
[
1.9627310037612915
],
[
1.9338362216949463
],
[
2.131941556930542
],
[
2.110220432281494
],
[
2.0409462451934814
],
[
2.110220432281494
],
[
2.234424114227295
],
[... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
7,
11,
11,
12,
12,
13,
13,
14,
9,
5,
14,
6
],
[
1,
0,
2,
1,
3,
2,
4,
2,
6,
5,
7,
6,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
0,
2,
2,
3,
5,
5,
7,
7,
8,
8,
27,
27,
9,
10,
10,
29,
11,
11,
12,
18,
13,
13,
14,
14,
26,
15,
17,
17,
19,
19,
20,
21,
22,
23,
24,
28,
28,
25
],
[
2,
4,... | [
[
1.9627310037612915
],
[
2.131941556930542
],
[
2.0409462451934814
],
[
1.9627310037612915
],
[
2.131941556930542
],
[
2.110220432281494
],
[
2.0409462451934814
],
[
2.110220432281494
],
[
1.8482625484466553
],
[
2.2474284172058105
],
... | CCC(=O)Cn1c2c(oc1=N)CCCC2 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
5,
8,
8,
9,
1,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
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
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
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,
18,
18,
3,
3,
4,
85,
5,
5,
6,
7,
8,
8,
8,
9,
14,
11,
11,
11,
13,
13,
13,
15,
15,
15,
16,
84,
84,
17,
19,
19,
20,
87,
21,
21,
22,
23,
24,
... | [
[
2.0997097492218018
],
[
2.1207964420318604
],
[
1.9383151531219482
],
[
1.954333782196045
],
[
2.10295033454895
],
[
2.233029842376709
],
[
2.0997097492218018
],
[
2.0604348182678223
],
[
1.992534875869751
],
[
2.023106098175049
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
5,
8,
8,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
18,
19,
18,
20,
20,
21,
20,
22,
20,
23,
18,
24,
24,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
3,
3,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2
] | [
[
2,
77,
3,
4,
5,
6,
6,
6,
7,
12,
9,
9,
9,
11,
11,
11,
13,
13,
13,
14,
76,
15,
16,
79,
17,
18,
19,
20,
20,
21,
50,
50,
50,
74,
22,
81,
23,
24,
25,
26,
2... | [
[
1.992534875869751
],
[
2.023106098175049
],
[
1.9651544094085693
],
[
1.9451981782913208
],
[
1.992534875869751
],
[
1.8831045627593994
],
[
1.8884588479995728
],
[
1.7744560241699219
],
[
1.9451981782913208
],
[
1.952476978302002
],
... | O=C(C1CCS(=O)(=O)CC1)N1CCC(c2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)(S(=O)(=O)c2ccc3c(c2)CCC3)C1 |
[
[
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,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
61,
3,
3,
4,
5,
6,
6,
7,
8,
56,
9,
9,
10,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
18,
63,
63,
19,
19,
20,
21,
22,
22,
23,
24,
24,
65,
65,
25,... | [
[
2.1013712882995605
],
[
2.1026113033294678
],
[
2.1027660369873047
],
[
2.102564811706543
],
[
2.1013712882995605
],
[
2.0780439376831055
],
[
2.1037023067474365
],
[
2.1027660369873047
],
[
2.1024458408355713
],
[
2.0752241611480713
],... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
17,
18,
18,
19,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
15,
25,
25,
26,
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
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
2,
3,
3,
4,
4,
4,
4,
4,
4,
4,
5,
6,
6,
6,
6,
6,
6,
6,
6,
4,
4,
4,
4,
0,
0
] | [
[
0,
0,
2,
49,
3,
3,
4,
5,
6,
7,
44,
10,
51,
51,
11,
12,
13,
14,
14,
15,
16,
16,
53,
53,
17,
17,
20,
19,
19,
21,
21,
36,
36,
22,
22,
55,
55,
23,
26,
25,
... | [
[
2.1013712882995605
],
[
2.1026113033294678
],
[
2.1027660369873047
],
[
2.102564811706543
],
[
2.1013712882995605
],
[
2.0780439376831055
],
[
2.1037023067474365
],
[
2.1027660369873047
],
[
2.0752241611480713
],
[
2.1037023067474365
],... | Cc1ccc(CNC(=O)c2cnn3c(C)c(Cc4c(F)cccc4Cl)c(C)nc23)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
9,
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,
45,
5,
5,
6,
7,
8,
8,
9,
10,
47,
47,
11,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
18,
18,
38,
19,
19,
22,
21,
21,
23,
23,
24,
24,
25,
26... | [
[
2.043070077896118
],
[
1.9975908994674683
],
[
2.1985771656036377
],
[
2.043070077896118
],
[
2.1062264442443848
],
[
2.0956227779388428
],
[
1.9975908994674683
],
[
2.0869922637939453
],
[
2.07493257522583
],
[
2.1062264442443848
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
10,
11,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
9,
20,
20,
21,
21,
22,
22,
2,
21,
5,
19,
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,
1,
1,
1,
1,
2,
2,
3,
4,
4,
4,
4,
4,
4,
4,
1,
1,
1
] | [
[
2,
37,
3,
4,
5,
6,
6,
7,
8,
39,
39,
9,
9,
10,
10,
11,
14,
13,
13,
15,
15,
30,
18,
41,
19,
20,
21,
22,
23,
24,
24,
25,
28,
27,
27,
40,
29,
29,
31,
32,
... | [
[
2.1062264442443848
],
[
2.0956227779388428
],
[
2.0869922637939453
],
[
2.07493257522583
],
[
2.1062264442443848
],
[
2.051632881164551
],
[
2.1213433742523193
],
[
2.07493257522583
],
[
2.1037659645080566
],
[
2.0731208324432373
],
[... | COc1ccc2oc(=N)c(C(=O)Nc3cccc(C)c3)cc2c1 |
[
[
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,
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
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
67,
67,
3,
3,
4,
4,
5,
6,
71,
71,
7,
7,
8,
9,
10,
11,
12,
12,
13,
14,
14,
50,
50,
15,
15,
16,
73,
17,
17,
18,
18,
19,
20,
20,
77,
77,
21,
21,... | [
[
2.014758586883545
],
[
2.147052526473999
],
[
2.053379535675049
],
[
2.104055404663086
],
[
2.1828784942626953
],
[
2.014758586883545
],
[
2.121127128601074
],
[
2.0535435676574707
],
[
2.1300723552703857
],
[
2.053379535675049
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
13,
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,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
2,
3,
4,
4,
4,
4,
4,
4,
1,
1,
1,
0,
0,
0,
5,
6,
6,
6,
6
] | [
[
0,
0,
2,
55,
3,
3,
4,
4,
5,
6,
59,
59,
7,
7,
8,
9,
10,
11,
12,
13,
42,
42,
14,
61,
15,
16,
16,
17,
18,
18,
65,
65,
19,
19,
20,
22,
22,
60,
21,
21,
23,... | [
[
2.014758586883545
],
[
2.147052526473999
],
[
2.053379535675049
],
[
2.104055404663086
],
[
2.014758586883545
],
[
2.121127128601074
],
[
2.0535435676574707
],
[
2.1300723552703857
],
[
2.053379535675049
],
[
2.117945671081543
],
[
... | Cc1nc2cccc(-c3cc4c([nH]3)C(COCc3ccccc3)N=C4O)c2nc1NC1(C)CC1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
7,
12,
12,
13,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
43,
43,
43,
7,
7,
8,
9,
10,
11,
12,
12,
12,
42,
42,
13,
14,
22,
22,
15,
15,
15,
16,
16,
17,
19,
19,
21,
21,
23,
23,
23,
26,... | [
[
2.0977673530578613
],
[
2.042189121246338
],
[
2.146096706390381
],
[
2.1632957458496094
],
[
2.0977673530578613
],
[
2.1431241035461426
],
[
2.042189121246338
],
[
2.1431241035461426
],
[
1.8009874820709229
],
[
1.7363452911376953
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
9,
11,
12,
13,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
7,
3,
21,
16
],
[
1,
0,
2,
1,
4,
3,
5,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
5,
6,
6,
6,
6,
6,
6
] | [
[
0,
3,
4,
31,
5,
6,
7,
8,
9,
10,
30,
11,
12,
12,
15,
15,
17,
17,
20,
33,
21,
22,
23,
24,
24,
25,
28,
27,
27,
32,
29,
29
],
[
2,
1,
6,
11,
31,
8,
5,
10,... | [
[
2.0977673530578613
],
[
2.0977673530578613
],
[
1.8009874820709229
],
[
1.7363452911376953
],
[
1.9734482765197754
],
[
1.942011833190918
],
[
1.8009874820709229
],
[
1.971136450767517
],
[
1.942011833190918
],
[
1.7363452911376953
],
... | CC(=O)N1CC=CC1(CC(C)C)C(=O)NCc1ccc(C)o1 |
[
[
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,
12,
14,
11,
15,
15,
16,
4,
17,
17,
18,
17,
1,
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
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
37,
37,
3,
3,
4,
5,
6,
6,
7,
8,
8,
32,
32,
9,
9,
12,
11,
11,
13,
13,
14,
14,
15,
16,
39,
17,
17,
18,
19,
20,
20,
21,
22,
22,
28,
23,
23,
25,
... | [
[
2.2453527450561523
],
[
2.162839889526367
],
[
1.8794546127319336
],
[
1.9248673915863037
],
[
2.187570095062256
],
[
2.2453527450561523
],
[
1.8749552965164185
],
[
1.8965604305267334
],
[
1.8794546127319336
],
[
2.2596702575683594
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
8,
9,
9,
10,
10,
11,
12,
13,
12,
14,
11,
15,
15,
16,
4,
17,
17,
18,
17,
1,
16,
8
],
[
1,
0,
2,
1,
3,
2,
4,
3,
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
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
3,
3,
0,
0
] | [
[
0,
0,
2,
29,
29,
3,
3,
4,
5,
6,
7,
24,
24,
10,
31,
11,
12,
13,
14,
15,
20,
17,
19,
21,
22,
30,
23,
28,
28,
25,
27,
27
],
[
2,
29,
4,
25,
26,
1,
29,
6,... | [
[
2.2453527450561523
],
[
2.162839889526367
],
[
1.8794546127319336
],
[
1.9248673915863037
],
[
2.187570095062256
],
[
2.2453527450561523
],
[
1.8749552965164185
],
[
1.8965604305267334
],
[
1.8794546127319336
],
[
1.8488959074020386
],
... | Cc1ccc(C(=O)Nc2ccc(N(C)C)cn2)n1C |
[
[
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
[
16,
0,
1,
5,
0,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
59,
3,
3,
4,
5,
6,
6,
7,
8,
8,
54,
9,
9,
10,
61,
11,
11,
12,
12,
13,
14,
50,
15,
15,
16,
17,
18,
18,
19,
20,
63,
21,
21,
22,
23,
24,
24,
25,
... | [
[
2.0924718379974365
],
[
2.0918571949005127
],
[
2.0904083251953125
],
[
2.092951774597168
],
[
2.0924718379974365
],
[
2.0988309383392334
],
[
2.111135959625244
],
[
2.0904083251953125
],
[
2.1028401851654053
],
[
2.0652430057525635
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
17,
18,
18,
19,
20,
21,
21,
22,
19,
23,
23,
24,
15,
25,
7,
26,
26,
27,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
2,
3,
4,
4,
4,
4,
4,
4,
5,
6,
6,
6,
7,
7,
7,
6,
6,
4,
1,
1,
0,
0
] | [
[
0,
0,
2,
45,
3,
3,
4,
5,
6,
7,
40,
8,
47,
9,
10,
11,
36,
12,
49,
13,
14,
15,
16,
16,
17,
20,
19,
19,
21,
21,
34,
22,
51,
23,
24,
25,
30,
26,
53,
27,
2... | [
[
2.0924718379974365
],
[
2.0918571949005127
],
[
2.0904083251953125
],
[
2.092951774597168
],
[
2.0924718379974365
],
[
2.0988309383392334
],
[
2.111135959625244
],
[
2.0904083251953125
],
[
2.0652430057525635
],
[
2.111135959625244
],
... | Clc1ccc(-c2cc(CNc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)on2)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,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
47,
3,
3,
4,
5,
6,
6,
7,
8,
8,
49,
49,
9,
9,
10,
44,
11,
11,
12,
12,
13,
14,
38,
38,
15,
15,
16,
16,
17,
20,
20,
19,
19,
21,
21,
22,
51,
23,
... | [
[
1.9343088865280151
],
[
1.9279645681381226
],
[
1.9504871368408203
],
[
1.9301390647888184
],
[
1.9343088865280151
],
[
1.9353764057159424
],
[
1.955338716506958
],
[
1.9504871368408203
],
[
2.1207380294799805
],
[
2.2101283073425293
],... | [
[
0,
1,
1,
2,
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,
18,
19,
7,
20,
20,
21,
21,
22,
5,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
0,
0,
0,
0
] | [
[
0,
0,
2,
41,
3,
3,
4,
5,
6,
6,
7,
8,
8,
43,
43,
9,
9,
10,
38,
11,
11,
12,
13,
32,
32,
16,
45,
17,
18,
18,
19,
20,
47,
47,
21,
21,
22,
23,
24,
25,
26,
... | [
[
1.9343088865280151
],
[
1.9279645681381226
],
[
1.9504871368408203
],
[
1.9301390647888184
],
[
1.9343088865280151
],
[
1.9353764057159424
],
[
1.955338716506958
],
[
1.9504871368408203
],
[
2.1207380294799805
],
[
2.2101283073425293
],... | CC1CCc2c(sc(NC(=O)c3nc4ncccn4n3)c2C#N)C1 |
[
[
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,
14,
17,
17,
18,
7,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
12,
13,
14,
14,
36,
36,
15,
15,
18,
17,
17,
19,
19,
20,
20,
21,
22,
49,
23,
23,
24,
25,
26,
26,
27,
28,
32,
29,
... | [
[
1.9457941055297852
],
[
1.941039800643921
],
[
1.9457941055297852
],
[
1.9792345762252808
],
[
1.941039800643921
],
[
1.9793168306350708
],
[
1.9792345762252808
],
[
1.9400256872177124
],
[
1.9793168306350708
],
[
1.9492616653442383
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
8,
9,
8,
10,
11,
12,
12,
13,
13,
14,
15,
16,
14,
17,
17,
18,
19,
20,
20,
21,
19,
22,
22,
23,
22,
24,
18,
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,
0,
0,
0,
0,
0,
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
3,
3,
5,
5,
5,
5,
5,
5
] | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
11,
13,
15,
16,
39,
17,
18,
19,
20,
21,
24,
25,
26,
38,
27,
28,
32,
32,
29,
31,
33,
35,
35,
37,
37
],
[
2,
4,
1,
6,
3,
8,
... | [
[
1.9457941055297852
],
[
1.941039800643921
],
[
1.9457941055297852
],
[
1.9792345762252808
],
[
1.941039800643921
],
[
1.9793168306350708
],
[
1.9792345762252808
],
[
1.9400256872177124
],
[
1.9793168306350708
],
[
1.9400256872177124
],
... | CCCCCCCN(C(=O)Cc1ccc(OC)cc1)C(CC)C(N)=O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
15,
18,
14,
19,
7,
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,
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,
7,
8,
8,
9,
10,
10,
56,
11,
11,
12,
12,
65,
65,
13,
13,
14,
38,
15,
15,
16,
17,
18,
18,
19,
20,
67,
21,
21,
22,
23,
24... | [
[
2.0545098781585693
],
[
2.175894260406494
],
[
2.041029930114746
],
[
2.0545098781585693
],
[
2.1042094230651855
],
[
2.111715316772461
],
[
2.1197447776794434
],
[
2.175894260406494
],
[
2.0662360191345215
],
[
2.1160902976989746
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
15,
17,
15,
18,
14,
19,
7,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
3,
2,
2,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1
] | [
[
2,
55,
55,
3,
4,
5,
6,
7,
48,
8,
8,
57,
57,
9,
30,
11,
11,
12,
12,
14,
59,
15,
15,
16,
17,
18,
19,
20,
21,
28,
23,
23,
25,
25,
27,
27,
58,
58,
29,
31,
... | [
[
2.1042094230651855
],
[
2.111715316772461
],
[
2.1197447776794434
],
[
2.0662360191345215
],
[
2.1160902976989746
],
[
2.1042094230651855
],
[
2.05985426902771
],
[
2.1160902976989746
],
[
2.107727527618408
],
[
2.05861234664917
],
[
... | COc1ccc(-n2c(C=Cc3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1Cl |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
10,
13,
9,
14,
14,
15,
5,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
55,
55,
3,
3,
4,
59,
59,
5,
5,
6,
7,
8,
8,
9,
10,
10,
30,
11,
11,
12,
61,
13,
13,
14,
15,
16,
16,
17,
18,
18,
18,
26,
19,
19,
21,
21,
21,
... | [
[
2.0906317234039307
],
[
2.151954174041748
],
[
2.0841383934020996
],
[
2.107081413269043
],
[
2.08349871635437
],
[
2.0603606700897217
],
[
2.0906317234039307
],
[
2.040536880493164
],
[
2.0971224308013916
],
[
2.08575177192688
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
10,
11,
10,
12,
10,
13,
9,
14,
14,
15,
5,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
24,
24,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
1,
1,
0,
0,
0,
0,
0,
3,
3,
4,
4,
4,
4,
4
] | [
[
0,
0,
2,
2,
47,
3,
3,
4,
51,
51,
5,
5,
6,
7,
8,
9,
26,
10,
53,
11,
12,
13,
14,
15,
22,
17,
17,
19,
19,
21,
21,
23,
24,
52,
25,
27,
28,
28,
50,
50,
29,... | [
[
2.0906317234039307
],
[
2.151954174041748
],
[
2.0841383934020996
],
[
2.107081413269043
],
[
2.08349871635437
],
[
2.0906317234039307
],
[
2.040536880493164
],
[
2.0971224308013916
],
[
2.08575177192688
],
[
2.0891499519348145
],
[
... | O=C1c2ccc(-c3ccc(C(F)(F)F)cc3)cc2CCN1CCN1CCCC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
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,
11,
19,
19,
20,
20,
21... | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
2,
3,
4,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
13,
14,
14,
15,
16,
16,
51,
51,
17,
17,
20,
20,
19,
19,
21,
21,
22,
36,
36,
23,
23,
24,
24,
25,
26,
53,
... | [
[
2.173536777496338
],
[
1.8850417137145996
],
[
2.173536777496338
],
[
2.2280726432800293
],
[
1.8850417137145996
],
[
2.0521016120910645
],
[
2.0316689014434814
],
[
2.2280726432800293
],
[
2.134457588195801
],
[
2.0521016120910645
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
4,
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,
11,
19,
19,
20,
20,
21,
21,
... | [
[
1,
0,
0
],
[
1,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
0,
3,
4,
4,
8,
7,
7,
9,
9,
10,
11,
12,
12,
13,
14,
14,
49,
49,
15,
15,
18,
18,
17,
17,
19,
19,
20,
34,
34,
21,
21,
22,
22,
23,
24,
51,
25,
25,
26,
27,
... | [
[
2.173536777496338
],
[
2.173536777496338
],
[
2.0521016120910645
],
[
2.0316689014434814
],
[
2.134457588195801
],
[
2.0521016120910645
],
[
2.1993894577026367
],
[
2.0316689014434814
],
[
2.1993894577026367
],
[
2.032782793045044
],
... | C=CCNC(=S)NN=C1C(=O)N(CN2CCCCC2)c2ccc(F)cc21 |
[
[
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,
15,
16,
16,
17,
10,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
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
],
[
6,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
6,
53,
53,
7,
7,
8,
59,
59,
9,
9,
10,
10,
11,
14,
13,
13,
15,
15,
16,
16,
52,
52,
17,
18,
18,
19,
19,
20,
20,
34,
21,
21,
22,
55,... | [
[
1.8942104578018188
],
[
1.9465259313583374
],
[
1.8942104578018188
],
[
2.080174684524536
],
[
2.211522340774536
],
[
1.9465259313583374
],
[
1.8342128992080688
],
[
1.9135152101516724
],
[
1.8469995260238647
],
[
1.84074866771698
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
10,
18,
18,
19,
20,
21,
21,
22,
22,
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
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
0,
0,
2,
2,
2,
2,
2,
2,
2
] | [
[
0,
2,
3,
4,
4,
5,
6,
6,
49,
49,
7,
7,
8,
55,
9,
9,
10,
10,
11,
14,
13,
13,
15,
15,
16,
16,
48,
48,
17,
18,
19,
19,
32,
20,
51,
51,
21,
22,
23,
24,
25,... | [
[
1.8942104578018188
],
[
1.9465259313583374
],
[
1.8942104578018188
],
[
2.080174684524536
],
[
2.211522340774536
],
[
1.9465259313583374
],
[
1.8342128992080688
],
[
1.9135152101516724
],
[
1.8469995260238647
],
[
1.84074866771698
],
... | CON=C1C2CC(C)CC1C(c1ccccc1Cl)NC2c1ccccc1Cl |
[
[
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,
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,
12,
50,
13,
13,
16,
15,
15,
17,
17,
18,
18,
19,
20,
55,
21,
21,
22,
23,
24,
24,
25,
26,
48,
27,
2... | [
[
2.0408661365509033
],
[
2.19895601272583
],
[
1.9974550008773804
],
[
2.0408661365509033
],
[
2.097691535949707
],
[
2.102440118789673
],
[
2.19895601272583
],
[
2.086747646331787
],
[
2.097311496734619
],
[
2.097691535949707
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
10,
11,
11,
12,
12,
13,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
20,
22,
20,
23,
19,
24,
13,
25,
6,
26,
26,
2,
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
],
[
1,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
2,
2,
3,
4,
4,
4,
4,
5,
6,
6,
6,
6,
6,
7,
7,
7,
7,
6,
4,
1
] | [
[
2,
39,
3,
4,
5,
6,
7,
8,
9,
36,
12,
41,
13,
14,
15,
16,
17,
34,
18,
43,
19,
20,
21,
22,
23,
24,
25,
32,
27,
27,
29,
29,
31,
31,
42,
33,
40,
35,
38,
37
]... | [
[
2.097691535949707
],
[
2.102440118789673
],
[
2.086747646331787
],
[
2.097311496734619
],
[
2.097691535949707
],
[
2.0952892303466797
],
[
2.097311496734619
],
[
2.08656644821167
],
[
2.0952892303466797
],
[
2.102440118789673
],
[
... | COc1cccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
1,
11,
11,
12,
12,
13,
12,
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
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
[
6,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
20,
3,
3,
4,
4,
5,
6,
6,
47,
47,
7,
7,
10,
9,
9,
11,
11,
12,
13,
14,
15,
16,
16,
46,
46,
17,
19,
19,
21,
21,
22,
22,
23,
26,
25,
25,
27,
27,
... | [
[
2.1465580463409424
],
[
2.116527557373047
],
[
1.9487411975860596
],
[
2.2785515785217285
],
[
2.1465580463409424
],
[
2.02001953125
],
[
2.116729736328125
],
[
2.115938663482666
],
[
1.9487411975860596
],
[
2.1298089027404785
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
1,
11,
11,
12,
12,
13,
12,
14,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
20,
22,
22,
23,
9,
3... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
0,
0,
0,
0,
2,
2,
3,
3,
3,
3,
3,
3,
3
] | [
[
0,
0,
18,
3,
3,
4,
4,
41,
41,
5,
8,
7,
7,
9,
9,
10,
11,
12,
13,
14,
14,
40,
15,
17,
17,
19,
19,
20,
20,
21,
23,
23,
25,
25,
28,
43,
29,
30,
31,
32,
32... | [
[
2.1465580463409424
],
[
2.116527557373047
],
[
2.2785515785217285
],
[
2.1465580463409424
],
[
2.02001953125
],
[
2.1298089027404785
],
[
2.1150920391082764
],
[
2.115410089492798
],
[
2.1295838356018066
],
[
2.049783229827881
],
[
... | N=C(Cc1c(Cl)cccc1Cl)NC(=S)NCCc1ccc(Cl)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,
8,
15,
15,
16,
1,
17,
17,
18,
18,
19,
19,
20,
20,
21,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
4,
5,
... | [
[
0,
0,
2,
32,
32,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
67,
11,
11,
12,
13,
14,
14,
15,
16,
16,
28,
17,
17,
18,
71,
19,
19,
20,
21,
22,
23,
24,
25,
26,
70,
70... | [
[
2.160438060760498
],
[
2.1393303871154785
],
[
2.111157178878784
],
[
1.9248104095458984
],
[
1.9317631721496582
],
[
2.160438060760498
],
[
1.9825732707977295
],
[
1.94435453414917
],
[
2.111157178878784
],
[
1.9572842121124268
],
[
... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
8,
15,
15,
16,
1,
17,
17,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
3,
3,
0,
0,
0,
0,
5,
5,
5,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6
] | [
[
0,
24,
4,
55,
5,
6,
7,
8,
9,
20,
10,
59,
11,
12,
13,
14,
15,
16,
17,
18,
58,
19,
21,
22,
54,
23,
25,
26,
27,
28,
29,
31,
32,
57,
57,
33,
34,
35,
36,
37,
... | [
[
2.1393303871154785
],
[
1.9248104095458984
],
[
2.102494716644287
],
[
2.102762222290039
],
[
2.074838638305664
],
[
2.114375591278076
],
[
2.102494716644287
],
[
2.0577375888824463
],
[
2.114375591278076
],
[
2.1140894889831543
],
[
... | O=C(NCCc1ccc(-c2ccccc2)cc1)C(CCCc1ccccc1F)NCP(=O)(O)O |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
4,
11,
11,
12,
12,
13,
13,
14,
14,
15,
13,
16,
16,
17,
17,
18,
18,
19,
19,
1,
9,
5,
... | [
[
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,
0,
0,
2,
0,
1
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
0,
4,
39,
3,
3,
3,
5,
5,
5,
6,
6,
7,
8,
8,
20,
20,
9,
9,
10,
41,
41,
11,
11,
12,
13,
14,
15,
16,
16,
40,
40,
17,
19,
19,
21,
21,
22,
43,
43,
... | [
[
1.9076656103134155
],
[
1.9328813552856445
],
[
1.9274336099624634
],
[
2.180765151977539
],
[
2.022169589996338
],
[
1.9076656103134155
],
[
1.912407398223877
],
[
1.8609586954116821
],
[
1.9328813552856445
],
[
1.912407398223877
],
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
4,
11,
11,
12,
12,
13,
13,
14,
14,
15,
13,
16,
16,
17,
17,
18,
18,
19,
19,
1,
9,
5,
... | [
[
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
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
0,
4,
39,
3,
3,
3,
5,
5,
5,
6,
6,
7,
8,
8,
20,
20,
9,
9,
10,
41,
41,
11,
11,
12,
13,
14,
15,
16,
16,
40,
40,
17,
19,
19,
21,
21,
22,
43,
43,
... | [
[
1.9076656103134155
],
[
1.9328813552856445
],
[
1.9274336099624634
],
[
2.180765151977539
],
[
2.022169589996338
],
[
1.9076656103134155
],
[
1.912407398223877
],
[
1.8609586954116821
],
[
1.9328813552856445
],
[
1.912407398223877
],
... | CC1(C)C=C(N2CCCC2=O)c2cc(C#N)ccc2N1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
2,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
9
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
2,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
6,
0,
2,
5,
0,
0,
1,
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,
10,
10,
5,
5,
6,
7,
9,
11,
11,
14,
13,
13,
15,
15,
16,
16,
17,
18,
29,
19,
19,
20,
21,
22,
23,
24,
25,
26,
28,
28,
27
],
[
2,
4,
10,
1,... | [
[
1.9806828498840332
],
[
2.0905182361602783
],
[
2.1018171310424805
],
[
1.9806828498840332
],
[
1.9477962255477905
],
[
2.1334896087646484
],
[
2.025524616241455
],
[
2.0905182361602783
],
[
2.084134101867676
],
[
1.9314206838607788
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
2,
6,
6,
7,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
9
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
6,
2,
7,
6,
10,
9,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2
] | [
[
0,
2,
2,
3,
4,
10,
5,
5,
6,
7,
9,
11,
11,
13,
14,
25,
15,
16,
17,
18,
19,
20,
21,
22,
24,
23
],
[
2,
4,
10,
1,
6,
12,
3,
10,
8,
5,
7,
3,
4,
11,
16... | [
[
1.9806828498840332
],
[
2.0905182361602783
],
[
2.1018171310424805
],
[
1.9806828498840332
],
[
1.9477962255477905
],
[
2.1334896087646484
],
[
2.0905182361602783
],
[
2.084134101867676
],
[
1.9314206838607788
],
[
1.9477962255477905
],... | O=NN(CCCl)C(=O)NC1CCCCC1 |
[
[
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,
17,
18,
17,
19,
16,
20,
16,
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
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
47,
3,
3,
4,
5,
6,
7,
8,
8,
9,
10,
10,
44,
11,
11,
12,
12,
49,
49,
13,
13,
14,
51,
15,
15,
16,
16,
16,
17,
18,
18,
24,
53,
53,
19,
19,
19,
21... | [
[
2.103149890899658
],
[
2.0995614528656006
],
[
2.098867416381836
],
[
2.1223583221435547
],
[
2.103149890899658
],
[
2.0792274475097656
],
[
2.096853733062744
],
[
2.098867416381836
],
[
2.1136183738708496
],
[
2.096853733062744
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
10,
11,
10,
12,
9,
13,
13,
14,
14,
15,
15,
16,
17,
18,
17,
19,
16,
20,
16,
21,
21,
22,
5,
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
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
2,
2,
2,
1,
1,
1,
1,
3,
3,
3,
1,
1,
1,
0
] | [
[
0,
0,
2,
41,
3,
3,
4,
5,
6,
7,
8,
9,
38,
10,
10,
43,
43,
11,
12,
45,
13,
13,
14,
14,
15,
20,
47,
47,
17,
19,
21,
21,
22,
22,
42,
23,
24,
25,
25,
26,
2... | [
[
2.103149890899658
],
[
2.0995614528656006
],
[
2.098867416381836
],
[
2.1223583221435547
],
[
2.103149890899658
],
[
2.0792274475097656
],
[
2.096853733062744
],
[
2.098867416381836
],
[
2.1136183738708496
],
[
2.096853733062744
],
[
... | Cc1cccc(C2N3CC4(C(C)C)CN2CC(C(C)C)(C3)C4=O)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
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
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
47,
47,
5,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
14,
46,
46,
15,
16,
16,
17,
17,
18,
18,
49,
49,
19,
19,
22,
22,
21,
21,
23,
23,
26... | [
[
2.050774097442627
],
[
2.17647647857666
],
[
2.0247175693511963
],
[
2.050774097442627
],
[
2.1010847091674805
],
[
2.095114231109619
],
[
2.1154489517211914
],
[
2.17647647857666
],
[
2.08195161819458
],
[
2.0942325592041016
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
12,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
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
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
2
] | [
[
2,
43,
43,
3,
4,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
12,
42,
13,
14,
14,
15,
15,
16,
16,
45,
17,
17,
20,
20,
19,
19,
21,
21,
24,
23,
23,
25,
25,
26,
44,
... | [
[
2.1010847091674805
],
[
2.095114231109619
],
[
2.1154489517211914
],
[
2.08195161819458
],
[
2.0942325592041016
],
[
2.1010847091674805
],
[
2.090487480163574
],
[
2.102377414703369
],
[
2.0942325592041016
],
[
2.0915560722351074
],
[... | COc1ccc(Br)cc1C1=C(Br)C(=O)OC1=Cc1cccc(Cl)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,
16,
17,
17,
18,
18,
19,
18,
20,
9,
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,
63,
63,
5,
5,
6,
7,
8,
8,
9,
10,
10,
54,
11,
11,
12,
65,
65,
13,
13,
14,
15,
16,
16,
17,
18,
40,
40,
19,
19,
20,
21,
22,
22,
23,
26,
25... | [
[
2.0281171798706055
],
[
2.170262336730957
],
[
2.04116153717041
],
[
2.0281171798706055
],
[
2.10052490234375
],
[
2.112346649169922
],
[
2.127161741256714
],
[
2.170262336730957
],
[
2.0714194774627686
],
[
2.1078457832336426
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
11,
12,
12,
13,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
9,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
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
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
3,
4,
4,
4,
5,
6,
6,
6,
6,
6,
6,
2,
7,
7,
7,
7,
7,
7,
1,
1,
8,
8
] | [
[
2,
47,
3,
4,
5,
6,
7,
40,
8,
49,
9,
10,
11,
12,
13,
28,
14,
17,
18,
53,
19,
20,
21,
22,
22,
23,
26,
25,
25,
52,
27,
27,
48,
29,
30,
51,
31,
32,
33,
34,
... | [
[
2.10052490234375
],
[
2.112346649169922
],
[
2.0714194774627686
],
[
2.1078457832336426
],
[
2.10052490234375
],
[
2.07547664642334
],
[
2.1078457832336426
],
[
2.0969624519348145
],
[
1.8965486288070679
],
[
1.8072668313980103
],
[
... | COc1ccc(-c2nnc(SCC(=O)Nc3ncc(C)s3)n2-c2ccccc2)cc1OC |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
9,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
18,
21... | [
[
2,
0,
0
],
[
2,
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,
2,
5,
1,
0,
0,
0,
0
],
[
5,
0,
2,
5,
0,
0,
0,
0,
0
],
[
5,
0,
4,
5,
0,
0,
2,
0,
0
],
[
7,
0,
2,
5,
1,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
2,
3,
6,
6,
54,
54,
5,
5,
5,
7,
7,
7,
8,
69,
9,
9,
10,
11,
12,
12,
13,
14,
73,
73,
15,
15,
16,
16,
17,
18,
22,
22,
19,
19,
21,
23,
23,
24,
... | [
[
3.1285500526428223
],
[
1.8745181560516357
],
[
1.961726427078247
],
[
1.921254277229309
],
[
3.1285500526428223
],
[
2.118041515350342
],
[
2.1206846237182617
],
[
2.0550711154937744
],
[
2.0654547214508057
],
[
1.8745181560516357
],
... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
9,
12,
14,
15,
15,
16,
16,
17,
18,
19,
18,
20,
18,
21,
17,
22,
22,
23,
12,
24,
24,
25,
24,
... | [
[
2,
0,
0
],
[
2,
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,
1,
2,
2,
1,
3,
4,
4,
4,
4,
5,
5,
5,
5,
4,
4,
1,
1,
1,
1,
6,
6,
6,
7,
7,
7,
6
] | [
[
0,
2,
3,
5,
6,
55,
7,
8,
9,
10,
10,
11,
12,
59,
59,
13,
13,
14,
15,
18,
19,
36,
36,
20,
61,
21,
22,
23,
24,
25,
32,
27,
27,
29,
29,
31,
31,
33,
34,
60,
... | [
[
3.1285500526428223
],
[
1.8745181560516357
],
[
3.1285500526428223
],
[
1.8745181560516357
],
[
2.1060791015625
],
[
2.1404128074645996
],
[
2.0436761379241943
],
[
2.1320078372955322
],
[
2.1060791015625
],
[
2.0570502281188965
],
[
... | C#CC(O)(c1ccc2nc(OC)c(Cc3ccc(C(F)(F)F)cc3)c(Cl)c2c1)C1CN(C(C)=O)C1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
6,
9,
9,
10,
10,
11,
3,
12,
12,
13,
13,
1,
10,
4
],
[
1,
0,
2,
1,
3,
2,
4,
3,
5,
4,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
27,
3,
3,
4,
4,
5,
6,
6,
22,
7,
7,
8,
29,
29,
9,
9,
10,
10,
11,
12,
16,
13,
13,
15,
17,
17,
18,
18,
28,
28,
19,
21,
21,
23,
23,
24,
26,
26,
... | [
[
2.24179744720459
],
[
2.0982980728149414
],
[
1.8226964473724365
],
[
1.8452718257904053
],
[
2.24179744720459
],
[
1.9430642127990723
],
[
2.353229522705078
],
[
1.9020421504974365
],
[
1.8226964473724365
],
[
1.943927526473999
],
[
... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
6,
9,
9,
10,
10,
11,
3,
12,
12,
13,
13,
1,
10,
4
],
[
1,
0,
2,
1,
3,
2,
5,
4,
6,
5,
8,
7,
9,
6,
10,
9,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
1,
1,
1,
2,
2,
1,
1,
1,
0,
0
] | [
[
0,
0,
2,
23,
3,
3,
4,
5,
18,
6,
25,
25,
7,
8,
9,
12,
13,
14,
14,
24,
15,
17,
17,
19,
20,
22,
22,
21
],
[
2,
23,
4,
21,
1,
23,
18,
3,
20,
8,
15,
16,
... | [
[
2.24179744720459
],
[
2.0982980728149414
],
[
1.8226964473724365
],
[
1.8452718257904053
],
[
2.24179744720459
],
[
1.9430642127990723
],
[
1.9020421504974365
],
[
1.8226964473724365
],
[
1.9116714000701904
],
[
1.8348418474197388
],
... | Cc1cc(C2CC(CO)CN2C)on1 |
[
[
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,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
7,
8,
8,
8,
9,
14,
14,
11,
11,
11,
13,
13,
13,
15,
15,
15,
16,
72,
17,
17,
18,
19,
20,
20,
21,
24,
23,
23,
25,
25,
26,
27,
28,... | [
[
2.172888994216919
],
[
1.9181029796600342
],
[
1.9974334239959717
],
[
2.172888994216919
],
[
2.192152261734009
],
[
1.9181029796600342
],
[
2.192152261734009
],
[
1.9452025890350342
],
[
1.9974334239959717
],
[
1.934121012687683
],
[... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
5,
7,
5,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
22,
23,
22,
24,
24,
25,
25,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
8,
8,
8
] | [
[
0,
3,
4,
4,
4,
10,
7,
7,
7,
9,
9,
9,
11,
11,
11,
12,
13,
14,
15,
16,
17,
19,
20,
22,
23,
24,
25,
27,
28,
30,
31,
33,
36,
35,
37,
38,
39,
41,
44,
43,
4... | [
[
2.172888994216919
],
[
2.172888994216919
],
[
1.934121012687683
],
[
1.8560152053833008
],
[
1.9772651195526123
],
[
2.011625051498413
],
[
1.934121012687683
],
[
1.8440759181976318
],
[
1.9337193965911865
],
[
1.8560152053833008
],
[... | CC(=O)OCC(C)(O)C(CCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O)OC(C)=O |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
13,
20,
7,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
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,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
53,
53,
3,
3,
6,
6,
5,
5,
7,
7,
8,
8,
55,
55,
9,
9,
10,
44,
44,
11,
11,
12,
12,
13,
14,
40,
40,
15,
15,
16,
16,
17,
18,
57,
19,
19,
20,
... | [
[
2.061891555786133
],
[
2.0286364555358887
],
[
2.161130428314209
],
[
1.9766234159469604
],
[
2.0467638969421387
],
[
2.1114437580108643
],
[
2.061891555786133
],
[
2.192593812942505
],
[
2.148344039916992
],
[
2.2532758712768555
],
[... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
13,
20,
7,
21,
21,
22,
5,
23,
23,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
2,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
2,
47,
47,
3,
3,
6,
6,
5,
5,
7,
7,
8,
8,
49,
49,
9,
9,
10,
38,
38,
11,
11,
12,
13,
34,
34,
14,
51,
15,
16,
17,
18,
19,
20,
21,
32,
22,
53,
... | [
[
2.061891555786133
],
[
2.0286364555358887
],
[
2.161130428314209
],
[
1.9766234159469604
],
[
2.0467638969421387
],
[
2.1114437580108643
],
[
2.061891555786133
],
[
2.192593812942505
],
[
2.148344039916992
],
[
2.2532758712768555
],
[... | Cn1c(=O)c2c(cc(Oc3cccc(-c4ccccc4)c3)n2C)n(C)c1=O |
[
[
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,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
10,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
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,
77,
3,
3,
4,
5,
6,
6,
7,
8,
72,
9,
9,
10,
10,
11,
12,
12,
56,
56,
13,
13,
16,
15,
15,
17,
17,
18,
18,
19,
20,
40,
40,
21,
21,
22,
23,
24,
24,... | [
[
1.9326086044311523
],
[
1.9309272766113281
],
[
1.950258493423462
],
[
1.9463967084884644
],
[
1.9326086044311523
],
[
1.9373395442962646
],
[
1.9433845281600952
],
[
1.950258493423462
],
[
1.9682612419128418
],
[
1.9254482984542847
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
10,
21,
21,
22,
24,
25,
25,
26,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
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,
3,
3,
4,
4,
4,
4,
4,
4,
3,
3,
5,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
0,
0
] | [
[
0,
0,
2,
65,
3,
3,
4,
5,
6,
7,
60,
8,
8,
10,
44,
44,
11,
11,
13,
14,
32,
15,
16,
17,
18,
19,
21,
22,
67,
23,
24,
25,
26,
27,
28,
29,
30,
66,
31,
33,
3... | [
[
1.9326086044311523
],
[
1.9309272766113281
],
[
1.950258493423462
],
[
1.9463967084884644
],
[
1.9326086044311523
],
[
1.9373395442962646
],
[
1.9433845281600952
],
[
1.950258493423462
],
[
1.9254482984542847
],
[
1.9433845281600952
],
... | CC1CCC(CC(C(=O)NC(CCC(=O)N2CCCCC2)C(=O)Nc2nccs2)C(C(C)C)N(O)C=O)CC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
5,
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
],
[
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,
59,
5,
5,
6,
7,
8,
8,
9,
10,
14,
14,
11,
11,
13,
15,
15,
16,
16,
56,
17,
17,
20,
19,
19,
21,
21,
22,
23,
24,
24,
25,
26,
61,
27,
27,
28... | [
[
2.0430569648742676
],
[
2.2014777660369873
],
[
2.003368616104126
],
[
2.0430569648742676
],
[
2.103881359100342
],
[
2.1028623580932617
],
[
2.2014777660369873
],
[
2.078312397003174
],
[
2.107964515686035
],
[
2.103881359100342
],
[... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
5,
8,
9,
10,
9,
11,
12,
13,
13,
14,
14,
15,
15,
16,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
16,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
1,
3,
3,
3,
4,
4,
4,
4,
4,
5,
6,
6,
7,
7,
7,
7,
7,
7,
7,
4,
4,
1
] | [
[
2,
45,
3,
4,
5,
6,
7,
10,
11,
42,
13,
15,
16,
16,
18,
47,
19,
19,
20,
21,
22,
23,
38,
26,
26,
28,
49,
29,
29,
30,
31,
32,
33,
34,
35,
36,
48,
48,
37,
39,
... | [
[
2.103881359100342
],
[
2.1028623580932617
],
[
2.078312397003174
],
[
2.107964515686035
],
[
2.103881359100342
],
[
2.0654051303863525
],
[
2.107964515686035
],
[
2.1072139739990234
],
[
2.0654051303863525
],
[
2.1028623580932617
],
[... | COc1ccc(OC)c(C(=O)C=Cc2ccc(OCC=Cc3ccccc3)cc2)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
2,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
1,
9,
4,
16,
11
],
[
1,
0,
2,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
34,
0,
1,
5,
0,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
6,
... | [
[
0,
0,
2,
2,
33,
33,
3,
3,
4,
18,
5,
5,
6,
6,
7,
8,
35,
9,
9,
10,
11,
12,
13,
14,
15,
16,
34,
34,
17,
19,
19,
20,
20,
21,
22,
37,
37,
23,
23,
24,
25,
... | [
[
2.204993963241577
],
[
2.2204136848449707
],
[
2.2781944274902344
],
[
1.9231442213058472
],
[
1.8501425981521606
],
[
2.2822983264923096
],
[
2.204993963241577
],
[
1.8577468395233154
],
[
1.9131006002426147
],
[
1.8449530601501465
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
2,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
1,
9,
4,
16,
11
],
[
1,
0,
2,
1,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
31,
31,
3,
3,
16,
4,
4,
6,
33,
7,
7,
8,
9,
10,
11,
12,
13,
14,
32,
32,
15,
17,
18,
18,
19,
20,
35,
35,
21,
21,
22,
23,
24,
25,
26,
27,
28,
28... | [
[
2.204993963241577
],
[
2.2204136848449707
],
[
1.9231442213058472
],
[
1.8501425981521606
],
[
2.2822983264923096
],
[
2.204993963241577
],
[
1.8577468395233154
],
[
1.8449530601501465
],
[
2.082735538482666
],
[
2.0930984020233154
],
... | Brc1c(C[n+]2ccccc2)nc2ccccn12 |
[
[
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,
13,
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
],
[
15,
0,
2,
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,
... | [
[
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,
21,
22,
22,
23,
24,
24,
69,
69,
25,
25,
26,
26,
38... | [
[
1.7342116832733154
],
[
2.0862948894500732
],
[
2.11741042137146
],
[
1.7342116832733154
],
[
2.099364757537842
],
[
2.1038618087768555
],
[
2.0862948894500732
],
[
2.0790839195251465
],
[
2.107241630554199
],
[
2.099364757537842
],
[... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
7,
8,
10,
11,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
13,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
25,
27,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
7,
7,
7,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1
] | [
[
2,
53,
3,
4,
5,
6,
7,
48,
12,
55,
55,
13,
24,
14,
57,
15,
16,
17,
18,
19,
20,
21,
22,
56,
23,
25,
26,
26,
27,
28,
59,
59,
29,
29,
30,
31,
32,
32,
33,
34,
... | [
[
2.099364757537842
],
[
2.1038618087768555
],
[
2.0790839195251465
],
[
2.107241630554199
],
[
2.099364757537842
],
[
2.0731163024902344
],
[
2.107241630554199
],
[
2.103461265563965
],
[
2.159142017364502
],
[
2.0397493839263916
],
[
... | CSc1ccc(NC(=O)NCCn2c(-c3ccccc3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
8,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
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,
10,
61,
61,
11,
11,
14,
14,
13,
13,
15,
15,
16,
16,
28,
28,
17,
17,
18,
63,
19,
19,
20,
21,
22,
23,
24,
25,
26... | [
[
1.9225823879241943
],
[
2.0255470275878906
],
[
1.9225823879241943
],
[
2.154048204421997
],
[
1.970285177230835
],
[
2.0255470275878906
],
[
2.2513012886047363
],
[
2.171266794204712
],
[
2.154048204421997
],
[
2.158825635910034
],
[... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
6,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
8,
15,
16,
17,
17,
18,
20,
21,
22,
23,
23,
24,
24,
25,
25,
26,
25,
27,
27,
28,
15... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
3,
5,
5,
5,
6,
7,
7,
8,
8,
8,
8,
8,
8,
8,
3,
3
] | [
[
4,
4,
45,
45,
5,
8,
7,
7,
9,
9,
20,
10,
47,
11,
12,
13,
14,
15,
16,
17,
18,
46,
19,
21,
40,
40,
22,
25,
28,
49,
29,
30,
31,
32,
32,
33,
36,
35,
35,
37,
... | [
[
2.2097370624542236
],
[
1.8785496950149536
],
[
1.888392448425293
],
[
2.234255075454712
],
[
1.8604601621627808
],
[
1.8813469409942627
],
[
2.2097370624542236
],
[
2.194702386856079
],
[
1.8785496950149536
],
[
2.194702386856079
],
... | CCOC(=O)c1c(C)c(-c2ccccc2)n(CC(=O)NCCc2ccc(C)cc2)c1C |
[
[
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,
4,
16,
16,
17,
17,
18,
17,
19,
17,
20,
20,
21... | [
[
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,
1
],
[
0,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
6,
45,
45,
7,
7,
8,
30,
9,
9,
10,
11,
12,
12,
13,
14,
47,
15,
15,
16,
16,
17,
18,
49,
49,
19,
19,
20,
21,
22,
23,
24,
25,
... | [
[
2.111931800842285
],
[
2.0750937461853027
],
[
2.0760912895202637
],
[
2.0983972549438477
],
[
2.111931800842285
],
[
2.095884084701538
],
[
2.0750937461853027
],
[
2.095884084701538
],
[
2.1619925498962402
],
[
2.106658458709717
],
[... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
4,
16,
16,
17,
17,
18,
17,
19,
17,
20,
20,
21,
21,
22,
21,
... | [
[
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,
1
],
[
0,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
6,
41,
41,
7,
7,
26,
9,
9,
10,
43,
11,
12,
12,
13,
14,
45,
45,
15,
15,
16,
17,
18,
19,
20,
21,
22,
22,
44,
44,
23,
24,
42,
... | [
[
2.111931800842285
],
[
2.0750937461853027
],
[
2.0760912895202637
],
[
2.0983972549438477
],
[
2.111931800842285
],
[
2.095884084701538
],
[
2.0750937461853027
],
[
2.095884084701538
],
[
2.1619925498962402
],
[
2.106658458709717
],
[... | CC(=O)C1=C(NCc2nc3ccccc3[nH]2)CC(C)(C)CC1=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,
14,
15,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
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,
89,
89,
3,
3,
4,
5,
6,
6,
7,
8,
8,
91,
91,
91,
9,
9,
10,
62,
62,
11,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
24,
25,
26,
26,
... | [
[
1.8970229625701904
],
[
2.042757511138916
],
[
1.941158652305603
],
[
1.9682080745697021
],
[
1.968750238418579
],
[
1.8970229625701904
],
[
1.9554712772369385
],
[
1.9534575939178467
],
[
1.941158652305603
],
[
2.005110740661621
],
[... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
8,
9,
9,
10,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
21,
22,
22,
23,
23,
24,
24,
25,
24,
26,
26,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
3,
3,
3,
4,
5,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
77,
77,
3,
3,
4,
5,
6,
6,
7,
8,
79,
79,
79,
9,
9,
50,
50,
10,
13,
14,
14,
81,
81,
15,
18,
17,
17,
19,
19,
20,
20,
21,
22,
85,
85,
85,
23,
23,... | [
[
1.8970229625701904
],
[
2.042757511138916
],
[
1.941158652305603
],
[
1.9682080745697021
],
[
1.968750238418579
],
[
1.8970229625701904
],
[
1.9554712772369385
],
[
1.9534575939178467
],
[
1.941158652305603
],
[
2.005110740661621
],
[... | CC1CCC2C(CSCCCSCC3C(=O)OC4OC5(C)CCC6C(C)CCC3C46OO5)C(=O)OC3OC4(C)CCC1C32OO4 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
1,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
13,
16,
16,
17,
8,
2,
17,
9
],
[
1,
0,
2,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
16,
16,
3,
3,
4,
35,
5,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
34,
34,
15,
17,
17,
18,
37,
19,
19,
20,
21,
22,
23,
24,
24,
24,
25,
30,
... | [
[
2.0624170303344727
],
[
2.1793558597564697
],
[
2.0998544692993164
],
[
2.1056900024414062
],
[
1.9372127056121826
],
[
1.9175195693969727
],
[
2.0624170303344727
],
[
2.040696620941162
],
[
2.1035642623901367
],
[
2.1024606227874756
],... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
1,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
13,
16,
16,
17,
8,
2,
17,
9
],
[
1,
0,
2,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
2,
16,
16,
3,
3,
4,
35,
5,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
34,
34,
15,
17,
17,
18,
37,
19,
19,
20,
21,
22,
23,
24,
24,
24,
25,
30,
... | [
[
2.0624170303344727
],
[
2.1793558597564697
],
[
2.0998544692993164
],
[
2.1056900024414062
],
[
1.9372127056121826
],
[
1.9175195693969727
],
[
2.0624170303344727
],
[
2.040696620941162
],
[
2.1035642623901367
],
[
2.1024606227874756
],... | C=C(c1ccc(Cl)cc1)C1CCOC(C)(C)OO1 |
[
[
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,
12,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
10,
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,
18,
11,
11,
12,
12,
64,
64,
13,
14,
15,
15,
17,
19,
19,
20,
38,
38,
21,
21,
22,
22,
23,
... | [
[
2.0149083137512207
],
[
2.1462926864624023
],
[
2.0419626235961914
],
[
2.0149083137512207
],
[
2.0990452766418457
],
[
2.0832881927490234
],
[
2.0268542766571045
],
[
2.1462926864624023
],
[
2.0942320823669434
],
[
2.100156784057617
],... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
5,
10,
10,
11,
11,
12,
12,
13,
15,
16,
16,
17,
17,
18,
18,
19,
10,
20,
21,
22,
21,
23,
21,
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
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
2,
2,
1,
1,
1,
1,
3,
4,
4,
4,
4,
4,
1,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
1,
1
] | [
[
2,
55,
3,
4,
4,
5,
6,
6,
59,
7,
7,
8,
14,
14,
9,
9,
10,
54,
11,
15,
15,
16,
30,
17,
17,
18,
19,
21,
22,
24,
25,
26,
27,
29,
31,
31,
50,
36,
36,
33,
33... | [
[
2.0990452766418457
],
[
2.0832881927490234
],
[
2.0942320823669434
],
[
2.100156784057617
],
[
2.118990898132324
],
[
2.0990452766418457
],
[
2.0771946907043457
],
[
2.1000475883483887
],
[
1.893519639968872
],
[
2.100156784057617
],
... | COc1cc2c(cc1OC)C(CC(=O)NCCCCN)N(S(=O)(=O)c1ccc(C)cc1)CC2 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
5,
7,
4,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
9,
1,
18,
14
],
[
1,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
34,
0,
1,
5,
0,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
37,
37,
3,
3,
6,
6,
5,
5,
7,
7,
8,
8,
14,
9,
9,
11,
11,
13,
13,
15,
15,
16,
16,
36,
36,
17,
18,
19,
19,
20,
20,
21,
24,
23,
23,
25,
25,
... | [
[
2.2982842922210693
],
[
2.1494123935699463
],
[
2.214643955230713
],
[
1.8482871055603027
],
[
1.982267141342163
],
[
2.2414395809173584
],
[
2.2982842922210693
],
[
1.8354274034500122
],
[
2.280569553375244
],
[
1.9489117860794067
],
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
5,
7,
4,
8,
8,
9,
10,
11,
11,
12,
14,
15,
15,
16,
16,
17,
17,
18,
9,
1,
18,
14
],
[
1,
0,
2,
1,
3,
2,
4,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
2,
3,
3,
3,
3,
3
] | [
[
0,
0,
2,
2,
31,
3,
3,
6,
6,
5,
5,
7,
7,
8,
8,
14,
9,
9,
11,
11,
13,
13,
15,
15,
16,
30,
30,
17,
18,
21,
22,
33,
23,
24,
25,
26,
27,
28,
32,
29
],
[
... | [
[
2.2982842922210693
],
[
2.1494123935699463
],
[
2.214643955230713
],
[
1.8482871055603027
],
[
1.982267141342163
],
[
2.2982842922210693
],
[
1.8354274034500122
],
[
2.280569553375244
],
[
1.9489117860794067
],
[
2.214643955230713
],
... | Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)Nc1nccs1 |
[
[
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,
19,
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,
1
],... | [
[
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,
51,
5,
5,
6,
7,
8,
8,
9,
10,
46,
11,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
18,
53,
19,
19,
20,
21,
22,
23,
24,
24,
25,
26,
44,
27,
27... | [
[
3.1332204341888428
],
[
2.0986733436584473
],
[
2.0999178886413574
],
[
3.1332204341888428
],
[
2.0960073471069336
],
[
2.0999574661254883
],
[
2.0986733436584473
],
[
2.084569215774536
],
[
2.1073808670043945
],
[
2.0960073471069336
],... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
16,
17,
17,
18,
18,
19,
19,
20,
19,
21,
21,
22,
13,
23,
5,
24,
24,
25,
25,
2,
23,
... | [
[
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
],
[
1,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
1,
2,
2,
3,
3,
3,
3,
3,
4,
5,
6,
6,
6,
6,
6,
6,
6,
3,
0,
0
] | [
[
0,
2,
2,
3,
4,
39,
5,
5,
6,
7,
8,
9,
34,
12,
41,
13,
14,
15,
16,
17,
18,
19,
32,
20,
43,
21,
22,
23,
24,
24,
25,
28,
27,
27,
29,
29,
30,
42,
31,
40,
3... | [
[
3.1332204341888428
],
[
2.0986733436584473
],
[
2.0999178886413574
],
[
3.1332204341888428
],
[
2.0960073471069336
],
[
2.0999574661254883
],
[
2.0986733436584473
],
[
2.084569215774536
],
[
2.1073808670043945
],
[
2.0960073471069336
],... | N#Cc1ccc(NC(=O)c2cccc(SCc3ccc(Cl)cc3)c2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
9,
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
],... | [
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
47,
3,
3,
4,
5,
6,
6,
7,
8,
8,
42,
9,
9,
10,
49,
11,
11,
12,
13,
14,
14,
15,
16,
16,
51,
51,
17,
17,
18,
34,
19,
19,
20,
21,
22,
22,
23,
24,
... | [
[
2.103774070739746
],
[
1.989303708076477
],
[
2.0509629249572754
],
[
2.015185832977295
],
[
2.103774070739746
],
[
2.190081834793091
],
[
2.0979905128479004
],
[
2.0509629249572754
],
[
2.1258060932159424
],
[
2.030884027481079
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
9,
18,
18,
19,
19,
20,
20,
21,
4,
22,
22,
2... | [
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1,
0,
0
] | [
[
0,
0,
2,
43,
3,
3,
4,
5,
6,
7,
38,
8,
45,
9,
10,
11,
12,
12,
13,
14,
14,
47,
47,
15,
15,
30,
17,
17,
18,
18,
20,
49,
21,
21,
22,
23,
24,
25,
26,
27,
2... | [
[
2.103774070739746
],
[
1.989303708076477
],
[
2.0509629249572754
],
[
2.015185832977295
],
[
2.103774070739746
],
[
2.190081834793091
],
[
2.0979905128479004
],
[
2.0509629249572754
],
[
2.030884027481079
],
[
2.0979905128479004
],
[
... | Oc1ccc(-c2ccc3c(C=Cc4ccccc4)n[nH]c3c2)cn1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
5,
13,
13,
14,
13,
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
],
[
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,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
6,
0,
2,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
47,
47,
7,
7,
8,
8,
9,
10,
10,
24,
24,
11,
11,
12,
51,
13,
13,
14,
15,
16,
16,
17,
20,
19,
19,
21,
21,
22,
50,
50,
23,
25,
25,
28... | [
[
1.9459705352783203
],
[
1.9570319652557373
],
[
1.9459705352783203
],
[
2.0878171920776367
],
[
2.240856647491455
],
[
1.9570319652557373
],
[
1.8424978256225586
],
[
1.8313654661178589
],
[
2.251786231994629
],
[
2.0878171920776367
],
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
5,
13,
13,
14,
13,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
15,
... | [
[
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,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1,
1,
1,
3,
3,
3,
3,
3
] | [
[
0,
3,
4,
41,
41,
5,
6,
7,
20,
20,
8,
45,
9,
10,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
44,
19,
21,
24,
24,
23,
23,
40,
25,
25,
26,
27,
27,
28,
29,
31,
... | [
[
1.9459705352783203
],
[
1.9459705352783203
],
[
1.8424978256225586
],
[
1.8313654661178589
],
[
2.251786231994629
],
[
1.954478144645691
],
[
1.9307239055633545
],
[
1.8424978256225586
],
[
2.175154685974121
],
[
1.8656718730926514
],
... | CCCc1nn(-c2ccc(F)cc2)c(O)c1C=NCC1CCCO1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
6,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
56,
56,
3,
3,
4,
5,
6,
6,
7,
8,
69,
9,
9,
10,
11,
12,
12,
13,
14,
14,
52,
15,
15,
16,
73,
17,
17,
18,
18,
19,
20,
75,
75,
21,
21,
22,
22,
23,... | [
[
2.065472364425659
],
[
2.095503807067871
],
[
2.0803956985473633
],
[
2.153167486190796
],
[
2.110787868499756
],
[
2.065472364425659
],
[
2.121717929840088
],
[
2.1986196041107178
],
[
2.0803956985473633
],
[
2.158139228820801
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
12,
23,
23,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
2,
2,
2,
2,
1,
1,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
50,
50,
3,
3,
4,
4,
6,
63,
7,
7,
8,
9,
10,
11,
46,
12,
67,
13,
14,
14,
15,
16,
69,
69,
17,
17,
18,
18,
19,
38,
21,
21,
22,
22,
26,
26,
25,
25,
2... | [
[
2.065472364425659
],
[
2.095503807067871
],
[
2.153167486190796
],
[
2.110787868499756
],
[
2.065472364425659
],
[
2.121717929840088
],
[
2.158139228820801
],
[
2.064216375350952
],
[
2.11129093170166
],
[
2.111321449279785
],
[
2... | N=C(C=Cc1ccc(-c2cn3cc(C=CC(=N)N4CCOCC4)ccc3n2)cc1)N1CCOCC1 |
[
[
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,
12,
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,
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,
45,
45,
11,
11,
12,
13,
14,
15,
16,
17,
18,
18,
44,
44,
19,
20,
21,
21,
22,
22,
23,
24,
28,
28,
25,
25,
27,
29... | [
[
1.8878440856933594
],
[
1.9861871004104614
],
[
1.8878440856933594
],
[
2.2214717864990234
],
[
1.8889179229736328
],
[
1.9861871004104614
],
[
2.0753889083862305
],
[
2.1278553009033203
],
[
2.2214717864990234
],
[
2.172544479370117
],... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
12,
13,
13,
14,
12,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
10,
5,
22,
17
],
[
1,
0,
4,
3,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
3,
3,
3,
3,
4,
5,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6
] | [
[
4,
33,
5,
6,
7,
8,
9,
10,
11,
12,
32,
13,
14,
18,
15,
17,
19,
21,
22,
35,
23,
24,
25,
26,
27,
28,
29,
30,
34,
31
],
[
6,
13,
33,
8,
5,
10,
7,
12,
9,
3... | [
[
2.0832414627075195
],
[
2.1253926753997803
],
[
2.079226493835449
],
[
2.060007095336914
],
[
2.0832414627075195
],
[
2.161237955093384
],
[
2.060007095336914
],
[
2.0571630001068115
],
[
2.161237955093384
],
[
2.1253926753997803
],
[... | CCOC(=O)c1cccnc1SC(CC)C(=O)N1CCOCC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
4,
7,
3,
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,
13,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
2,
59,
59,
3,
3,
4,
4,
63,
63,
5,
5,
6,
6,
6,
14,
7,
7,
9,
9,
9,
11,
11,
11,
13,
13,
13,
15,
15,
16,
17,
18,
19,
20,
20,
62,
62,
21,
22,
... | [
[
2.07755184173584
],
[
2.15419340133667
],
[
2.1728389263153076
],
[
2.03173828125
],
[
2.0890355110168457
],
[
2.0156264305114746
],
[
2.07755184173584
],
[
2.05008864402771
],
[
2.128739356994629
],
[
2.1102044582366943
],
[
2.08... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
4,
6,
4,
7,
3,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
13,
21,
22,
23,
24,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
1,
1,
1,
1,
0,
0,
0,
0,
0,
0,
2,
2,
2,
2,
2,
2,
2,
0,
3,
3,
4,
4,
4,
4,
4,
4
] | [
[
0,
0,
2,
2,
51,
3,
3,
4,
55,
55,
5,
5,
12,
7,
7,
9,
9,
11,
11,
13,
14,
15,
16,
17,
18,
18,
54,
54,
19,
20,
21,
21,
22,
23,
36,
24,
57,
57,
25,
26,
27,... | [
[
2.07755184173584
],
[
2.15419340133667
],
[
2.1728389263153076
],
[
2.03173828125
],
[
2.0890355110168457
],
[
2.07755184173584
],
[
2.05008864402771
],
[
2.1102044582366943
],
[
2.089104175567627
],
[
2.1389927864074707
],
[
2.17... | O=c1c2c(C(F)(F)F)nccc2nc(-c2ccccc2O)n1CCc1ccccc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
5,
13,
1,
14,
14,
15,
15,
16,
16,
17,
14,
18,
18,
19,
19,
20,
20,
21,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
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
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
26,
26,
3,
3,
4,
49,
5,
5,
6,
7,
8,
8,
9,
10,
10,
24,
11,
11,
12,
53,
13,
13,
14,
15,
16,
16,
17,
20,
19,
19,
21,
21,
22,
52,
52,
23,
48,
... | [
[
2.080836772918701
],
[
2.0846195220947266
],
[
2.1754796504974365
],
[
2.1817541122436523
],
[
2.059783458709717
],
[
2.1818788051605225
],
[
2.080836772918701
],
[
2.1175098419189453
],
[
1.8445706367492676
],
[
1.8496639728546143
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
5,
13,
15,
16,
16,
17,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
13,
2,
24,
19,
12,
... | [
[
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,
4,
4,
4,
5,
6,
6,
6,
6,
6,
6
] | [
[
2,
37,
3,
4,
5,
6,
7,
20,
8,
41,
9,
10,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
40,
19,
36,
21,
22,
25,
26,
39,
27,
28,
29,
30,
31,
32,
33,
34,
38,
35
]... | [
[
1.8445706367492676
],
[
1.8496639728546143
],
[
1.9246232509613037
],
[
1.8644498586654663
],
[
1.8445706367492676
],
[
1.9403895139694214
],
[
1.8644498586654663
],
[
1.8496639728546143
],
[
2.0990257263183594
],
[
2.0940134525299072
]... | O=C(c1ccn(-c2ccc(F)cc2)n1)N(CCO)Cc1cccnc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
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,
63,
5,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
12,
13,
14,
14,
60,
15,
15,
16,
65,
65,
17,
17,
18,
18,
19,
22,
21,
21,
23,
23,
24,
24,
64,
64... | [
[
1.9622721672058105
],
[
2.1052980422973633
],
[
2.020829916000366
],
[
1.9622721672058105
],
[
2.0769248008728027
],
[
2.026026487350464
],
[
2.1052980422973633
],
[
2.157028913497925
],
[
2.1187314987182617
],
[
2.00319766998291
],
[... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
8,
9,
9,
10,
10,
11,
10,
12,
12,
13,
15,
16,
15,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
6,
6,
6,
6,
6,
6,
1
] | [
[
2,
51,
3,
4,
4,
5,
8,
7,
7,
9,
9,
10,
11,
48,
12,
53,
13,
14,
14,
15,
18,
17,
17,
19,
19,
20,
52,
21,
24,
23,
25,
27,
28,
55,
29,
30,
31,
32,
33,
34,
... | [
[
2.0769248008728027
],
[
2.026026487350464
],
[
2.157028913497925
],
[
2.1187314987182617
],
[
2.00319766998291
],
[
2.0769248008728027
],
[
2.119511127471924
],
[
2.1187314987182617
],
[
2.161227226257324
],
[
2.00319766998291
],
[
... | CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)CC(c2ccccc2)c2ccccc2)n1 |
[
[
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,
16,
17,
17,
18,
13,
19,
19,
20,
8,
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
],... | [
[
8,
0,
1,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
0,
0,
2,
0,
0
],
[
8,
0,
1,
5,
0,
0,
2,
0,
0
],
[
8,
0,
1,
5,
0,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
0,
6,
6,
3,
3,
3,
5,
5,
5,
7,
7,
7,
8,
57,
9,
9,
10,
11,
12,
12,
13,
14,
14,
52,
15,
15,
16,
40,
40,
17,
17,
18,
18,
19,
20,
59,
21,
21,
22,
... | [
[
1.8483004570007324
],
[
1.84535551071167
],
[
1.9670486450195312
],
[
2.097490072250366
],
[
2.1139767169952393
],
[
1.8483004570007324
],
[
1.8484622240066528
],
[
1.9622737169265747
],
[
1.84535551071167
],
[
1.8484622240066528
],
[... | [
[
0,
1,
1,
2,
1,
3,
4,
5,
5,
6,
6,
7,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
13,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
7,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
1,
1,
1,
2,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
4,
4,
6,
6,
6,
6,
6,
6,
1,
1
] | [
[
0,
0,
3,
3,
5,
5,
6,
45,
7,
8,
9,
10,
11,
40,
12,
47,
13,
14,
15,
16,
17,
26,
18,
51,
19,
20,
21,
22,
23,
24,
50,
25,
27,
28,
46,
29,
30,
49,
31,
32,
... | [
[
1.8483004570007324
],
[
1.84535551071167
],
[
1.8483004570007324
],
[
1.8484622240066528
],
[
1.84535551071167
],
[
1.8484622240066528
],
[
2.106919765472412
],
[
2.1036877632141113
],
[
2.0714192390441895
],
[
2.1118674278259277
],
[... | FC(F)(F)c1ccc(C(NC2CCN(c3nccs3)CC2)c2cccnc2)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
2,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
12,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
... | [
[
0,
0,
2,
2,
51,
51,
3,
3,
4,
18,
18,
5,
5,
6,
6,
7,
8,
53,
9,
9,
10,
11,
12,
13,
14,
15,
16,
52,
52,
17,
19,
19,
22,
22,
21,
21,
23,
23,
24,
40,
40,
... | [
[
2.0571393966674805
],
[
2.132695198059082
],
[
2.0615234375
],
[
2.070629358291626
],
[
2.09897780418396
],
[
2.1470017433166504
],
[
2.0571393966674805
],
[
2.0932304859161377
],
[
2.0080864429473877
],
[
2.144505023956299
],
[
2... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
2,
10,
10,
11,
10,
12,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
12,
21,
21,
22,
21,
23,
23,
24,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
0,
0,
0,
3,
3,
4,
4,
4,
4,
4,
4,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
43,
43,
3,
3,
14,
14,
4,
45,
5,
6,
7,
8,
9,
10,
11,
12,
44,
13,
15,
18,
17,
17,
19,
19,
32,
32,
22,
47,
23,
24,
25,
26,
27,
28,
29,
30,
46,
3... | [
[
2.0571393966674805
],
[
2.132695198059082
],
[
2.070629358291626
],
[
2.09897780418396
],
[
2.1470017433166504
],
[
2.0571393966674805
],
[
2.0932304859161377
],
[
2.144505023956299
],
[
2.130638837814331
],
[
1.9393155574798584
],
[
... | Cc1c(CN2CCOCC2)c(O)n(CCc2ccccc2)c(=O)c1C#N |
[
[
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,
6,
14,
14,
15,
15,
16,
15,
17,
14,
18,
18,
3,
13,
7
],
[
1,
... | [
[
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
],
[
6,
0,
3,
6,
0,
0,
1,
0,
0
],
[
7,
0,
1,
4,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
37,
7,
7,
8,
9,
10,
10,
11,
12,
12,
26,
26,
13,
13,
14,
39,
15,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
38,
38,
25,
27,
27,... | [
[
2.1776914596557617
],
[
2.0517683029174805
],
[
2.088832378387451
],
[
2.089769124984741
],
[
2.1776914596557617
],
[
2.0536975860595703
],
[
2.0517683029174805
],
[
2.0536975860595703
],
[
2.0933969020843506
],
[
2.061816453933716
],
... | [
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
6,
14,
14,
15,
15,
16,
15,
17,
14,
18,
18,
3,
13,
7
],
[
1,
0,
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
],... | [
0,
0,
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
0,
0,
0,
0,
0
] | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
35,
7,
7,
8,
9,
10,
11,
24,
24,
12,
37,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
36,
23,
25,
26,
26,
32,
27,
27,
29,
29,
31,... | [
[
2.1776914596557617
],
[
2.0517683029174805
],
[
2.088832378387451
],
[
2.089769124984741
],
[
2.1776914596557617
],
[
2.0536975860595703
],
[
2.0517683029174805
],
[
2.0536975860595703
],
[
2.0933969020843506
],
[
2.061816453933716
],
... | O=[N+]([O-])c1ccc(N2CCCCCC2)c([N+](=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,
13,
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,
2,
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,
2,
3,
4,
5,
6,
6,
7,
10,
10,
9,
9,
11,
11,
12,
75,
13,
13,
14,
15,
16,
16,
17,
18,
18,
52,
52,
19,
19,
20,
77,
21,
21,
22,
23,
24,
24,
24,
25,
26,
... | [
[
1.9660800695419312
],
[
1.970266342163086
],
[
1.9660800695419312
],
[
2.123424768447876
],
[
1.970266342163086
],
[
2.1484484672546387
],
[
2.0458555221557617
],
[
2.123424768447876
],
[
2.058427333831787
],
[
2.138491630554199
],
[
... | [
[
0,
1,
1,
2,
4,
5,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
13,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
22,
24,
17... | [
[
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,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
3,
5,
6,
6,
7,
7,
7,
7,
7,
7,
3
] | [
[
0,
3,
6,
61,
7,
8,
9,
10,
11,
44,
12,
63,
13,
14,
15,
16,
16,
16,
17,
18,
22,
69,
19,
19,
19,
20,
62,
21,
23,
23,
23,
24,
24,
25,
26,
26,
40,
27,
27,
28,
... | [
[
1.9660800695419312
],
[
1.9660800695419312
],
[
2.104926109313965
],
[
2.0962839126586914
],
[
2.08587384223938
],
[
2.102278232574463
],
[
2.104926109313965
],
[
2.07332706451416
],
[
2.102278232574463
],
[
2.103461265563965
],
[
... | CCCNC(=O)c1ccc(N2CCC3(CC2)CC(c2cccc(Br)c2)=NO3)c(NC(=O)c2ccccc2)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,
9,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
15,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
57,
7,
7,
8,
9,
10,
10,
11,
12,
12,
52,
13,
13,
14,
59,
59,
15,
15,
16,
16,
17,
18,
24,
24,
19,
19,
20,
21,
23,
25,
25,
26,
26,
6... | [
[
2.011803150177002
],
[
2.096525192260742
],
[
2.011803150177002
],
[
1.999082326889038
],
[
1.9984759092330933
],
[
2.096525192260742
],
[
1.9650933742523193
],
[
1.960634469985962
],
[
1.999082326889038
],
[
1.9280967712402344
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
11,
12,
9,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
15,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
1,
1,
1,
2,
2,
2,
3,
4,
4,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
1,
1
] | [
[
0,
3,
4,
49,
5,
6,
7,
8,
9,
44,
10,
51,
51,
11,
12,
13,
16,
16,
17,
18,
18,
55,
55,
19,
19,
20,
20,
57,
57,
21,
21,
22,
28,
28,
23,
23,
24,
25,
26,
26,
... | [
[
2.011803150177002
],
[
2.011803150177002
],
[
1.9650933742523193
],
[
1.960634469985962
],
[
1.9280967712402344
],
[
1.9320800304412842
],
[
1.9650933742523193
],
[
1.946466088294983
],
[
1.9320800304412842
],
[
1.928447961807251
],
[... | CCCN1CCN(c2cc(NCC)c3c4c(onc24)-c2ccccc2C3=O)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,
11,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
1
],
[
1,
0,
2,
1,
3,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
35,
3,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
19,
20,
20,
21,
24,
23,
23,
25,
25,
26,
27,
28,
28,
29,
32,
31,
31,
3... | [
[
1.927260160446167
],
[
1.8936392068862915
],
[
2.0233240127563477
],
[
2.0207667350769043
],
[
1.927260160446167
],
[
1.8999195098876953
],
[
2.0158650875091553
],
[
2.0233240127563477
],
[
1.9655179977416992
],
[
2.0158650875091553
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
15,
17,
17,
1
],
[
1,
0,
2,
1,
3,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
35,
3,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
19,
20,
20,
21,
24,
23,
23,
25,
25,
26,
27,
28,
28,
29,
32,
31,
31,
3... | [
[
1.927260160446167
],
[
1.8936392068862915
],
[
2.0233240127563477
],
[
2.0207667350769043
],
[
1.927260160446167
],
[
1.8999195098876953
],
[
2.0158650875091553
],
[
2.0233240127563477
],
[
1.9655179977416992
],
[
2.0158650875091553
],
... | CC1CCCC=CC(O)C=CC(O)C=CC(=O)O1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
10,
13,
13,
14,
14,
15,
13,
16,
16,
17,
17,
18,
16,
19,
7,
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,
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,
8,
9,
10,
10,
48,
11,
11,
12,
12,
55,
55,
13,
13,
14,
14,
38,
15,
15,
16,
57,
17,
17,
18,
18,
19,
20,
24,
24,
21,
21... | [
[
2.0383944511413574
],
[
2.0043821334838867
],
[
2.2022743225097656
],
[
2.0383944511413574
],
[
2.1077890396118164
],
[
2.098379611968994
],
[
2.0043821334838867
],
[
2.0764999389648438
],
[
2.110323429107666
],
[
2.1077890396118164
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
10,
11,
12,
10,
13,
14,
15,
13,
16,
17,
18,
16,
19,
7,
20,
20,
21,
21,
22,
22,
23,
23,
24,
5,
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,
2,
2,
3,
3,
3,
4,
4,
3,
5,
5,
3,
6,
6,
3,
2,
2,
2,
2,
2,
1,
1
] | [
[
2,
41,
3,
4,
5,
6,
7,
36,
8,
43,
43,
9,
26,
10,
45,
11,
12,
13,
16,
17,
20,
21,
24,
44,
25,
27,
28,
29,
30,
31,
32,
32,
42,
33,
35,
35,
37,
38,
40,
39
]... | [
[
2.1077890396118164
],
[
2.098379611968994
],
[
2.0764999389648438
],
[
2.110323429107666
],
[
2.1077890396118164
],
[
2.055433750152588
],
[
2.110323429107666
],
[
2.1176466941833496
],
[
2.114034652709961
],
[
2.0401675701141357
],
[... | COc1ccc(-n2c(-c3cc(OC)c(OC)c(OC)c3)cccc2=O)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,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
53,
1,
2,
3,
4,
4,
5,
6,
6,
48,
7,
7,
8,
55,
55,
9,
9,
10,
11,
12,
12,
13,
14,
57,
57,
15,
15,
16,
17,
18,
19,
20,
20,
21,
22,
46,
46,
23,
23,
24,
... | [
[
2.0956668853759766
],
[
2.0946507453918457
],
[
2.0961365699768066
],
[
2.094149589538574
],
[
2.0956668853759766
],
[
2.0984439849853516
],
[
2.090219497680664
],
[
2.094149589538574
],
[
2.0746982097625732
],
[
2.24839448928833
],
[... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
11,
24,
3,
... | [
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
1,
0,
0
] | [
[
0,
45,
1,
2,
3,
4,
5,
40,
6,
47,
47,
7,
8,
9,
10,
10,
11,
12,
49,
49,
13,
13,
14,
15,
16,
17,
18,
19,
38,
38,
20,
51,
21,
22,
23,
24,
25,
26,
50,
27,
... | [
[
2.0956668853759766
],
[
2.0946507453918457
],
[
2.0961365699768066
],
[
2.094149589538574
],
[
2.0956668853759766
],
[
2.090219497680664
],
[
2.094149589538574
],
[
2.0953831672668457
],
[
1.961411952972412
],
[
1.9184881448745728
],
... | c1ccc(-c2csc3ncnc(Sc4nnnn4-c4ccccc4)c23)cc1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
8,
63,
9,
9,
10,
10,
11,
12,
12,
65,
65,
13,
13,
16,
15,
15,
17,
17,
18,
18,
19,
20,
56,
21,
21,
22,
23,
24,
24,
25,
28,... | [
[
1.928957462310791
],
[
1.9681646823883057
],
[
2.0014686584472656
],
[
1.928957462310791
],
[
1.965410828590393
],
[
1.9681646823883057
],
[
1.965410828590393
],
[
2.158813953399658
],
[
2.0814085006713867
],
[
2.0014686584472656
],
[... | [
[
0,
1,
1,
2,
1,
3,
4,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
13,
14,
13,
15,
17,
18,
19,
20,
20,
21,
21,
22,
23,
24,
23,
25,
23,
26,
22,
27,
27,
28,
10,
... | [
[
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,
1,
1,
2,
3,
4,
4,
4,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
8,
7,
7,
1,
1,
1
] | [
[
0,
0,
3,
3,
5,
5,
6,
47,
7,
8,
8,
9,
10,
10,
49,
49,
11,
11,
14,
13,
13,
15,
15,
16,
17,
40,
19,
21,
24,
51,
25,
26,
27,
28,
29,
36,
31,
31,
33,
33,
3... | [
[
1.928957462310791
],
[
1.9681646823883057
],
[
1.928957462310791
],
[
1.965410828590393
],
[
1.9681646823883057
],
[
1.965410828590393
],
[
1.8997536897659302
],
[
1.5275189876556396
],
[
2.042912006378174
],
[
2.129483938217163
],
[
... | CC(C)Cc1nn2c(=O)cc(COC(=O)CNC(=O)c3ccc(C(C)(C)C)cc3)nc2s1 |
[
[
0,
1,
1,
2,
1,
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
],
[
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,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
7,
8,
9,
10,
10,
11,
14,
14,
13,
13,
15,
15,
18,
17,
17,
19,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
3... | [
[
2.089789867401123
],
[
2.240938663482666
],
[
2.200119972229004
],
[
2.089789867401123
],
[
1.9523954391479492
],
[
2.240938663482666
],
[
1.9523954391479492
],
[
1.9696534872055054
],
[
2.200119972229004
],
[
1.999318242073059
],
[
... | [
[
0,
1,
1,
2,
1,
3,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
20,
21,
21,
22,
22,
23,
25,
26,
25,
27,
27,
... | [
[
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,
1,
1,
1,
1,
1,
1,
2,
3,
3,
3,
3,
3,
3,
3,
3,
4,
5,
5,
5,
5,
6,
7,
7,
7,
7,
7,
7,
7,
8,
9,
9,
9,
10,
10,
10,
10,
10,
10,
10
] | [
[
0,
0,
3,
3,
5,
5,
6,
8,
8,
9,
12,
11,
11,
13,
13,
15,
16,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
29,
30,
32,
33,
35,
38,
37,
39,
40,
41,
42,
42,
43,
... | [
[
2.089789867401123
],
[
2.240938663482666
],
[
2.089789867401123
],
[
1.9523954391479492
],
[
2.240938663482666
],
[
1.9523954391479492
],
[
1.999318242073059
],
[
1.946100115776062
],
[
1.9052261114120483
],
[
1.999318242073059
],
[
... | N=C(N)NCCC(N)C(=O)NCCCCCCCCNCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1ccc(O)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
49,
49,
3,
3,
4,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
12,
48,
48,
13,
14,
15,
15,
16,
16,
17,
20,
19,
19,
21,
21,
22,
23,
24,
24,
25,
26,
51,
51... | [
[
2.0545217990875244
],
[
2.140535354614258
],
[
2.109300136566162
],
[
2.0719034671783447
],
[
2.077214479446411
],
[
2.0545217990875244
],
[
2.0877323150634766
],
[
2.083447217941284
],
[
2.109300136566162
],
[
2.0846505165100098
],
[... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
9,
10,
9,
11,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
7,
1,
18,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5
] | [
[
0,
0,
2,
39,
3,
3,
4,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
38,
38,
13,
15,
17,
18,
41,
19,
20,
21,
22,
22,
23,
26,
25,
25,
40,
27,
27,
28,
43,
29,
30,
31... | [
[
2.0545217990875244
],
[
2.140535354614258
],
[
2.109300136566162
],
[
2.0719034671783447
],
[
2.0545217990875244
],
[
2.0877323150634766
],
[
2.083447217941284
],
[
2.109300136566162
],
[
2.0846505165100098
],
[
2.1060142517089844
],
... | Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C)n1-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,
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,
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,
14,
15,
16,
73,
17,
17,
18,
19,
20,
20,
21,
22,
68,
23,
23,
24,
25,
26,
26,
27,
30,
29,
29,
31,
31,
32,
... | [
[
1.9423577785491943
],
[
1.9778239727020264
],
[
1.9423577785491943
],
[
2.0185487270355225
],
[
1.9778239727020264
],
[
2.0234405994415283
],
[
2.0185487270355225
],
[
1.9768400192260742
],
[
2.0234405994415283
],
[
1.9730103015899658
]... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
9,
9,
10,
10,
11,
13,
14,
14,
15,
14,
16,
17,
18,
18,
19,
20,
21,
20,
22,
22,
23,
22,
24,
22,
25,
19,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
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,
3,
4,
4,
4,
5,
5,
5,
5,
5,
5,
4,
4,
4,
6,
6,
6,
4,
4,
4,
1,
1
] | [
[
0,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
13,
14,
61,
15,
16,
17,
18,
19,
56,
20,
20,
23,
23,
25,
25,
26,
63,
63,
27,
28,
29,
40,
40,
32,
32,
32,
31,
33,
35,
... | [
[
1.9423577785491943
],
[
1.9778239727020264
],
[
1.9423577785491943
],
[
2.0185487270355225
],
[
1.9778239727020264
],
[
2.0234405994415283
],
[
2.0185487270355225
],
[
1.9768400192260742
],
[
2.0234405994415283
],
[
1.9730103015899658
]... | CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)C(C)(C)C)c3cc(C(=O)O)ccc32)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
2,
8,
8,
9,
8,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
15,
17,
13,
18,
18,
19,
19,
20,
20,
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
],
[
5,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
4,
14,
14,
5,
5,
6,
6,
7,
10,
9,
9,
11,
11,
13,
15,
15,
18,
18,
17,
17,
19,
19,
22,
22,
21,
21,
23,
23,
24,
24,
77,
77,
77,
25,
25,
26,
34... | [
[
2.2790207862854004
],
[
2.0799331665039062
],
[
2.2226433753967285
],
[
2.2790207862854004
],
[
2.0140910148620605
],
[
2.0764665603637695
],
[
2.1107192039489746
],
[
2.0799331665039062
],
[
1.9800834655761719
],
[
1.9033639430999756
]... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
2,
8,
8,
9,
8,
10,
10,
11,
12,
13,
15,
16,
15,
17,
13,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
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,
2,
2,
3,
4,
4,
4,
2,
2,
2,
2,
2,
2,
2,
2,
5,
6,
6,
6,
2,
2,
2,
2,
2,
2,
2,
2,
2
] | [
[
2,
12,
12,
3,
4,
4,
5,
8,
7,
7,
9,
9,
11,
13,
16,
15,
15,
17,
17,
19,
20,
65,
65,
65,
21,
26,
23,
25,
27,
28,
28,
29,
30,
30,
67,
67,
67,
31,
31,
32,
... | [
[
2.0140910148620605
],
[
2.0764665603637695
],
[
2.1107192039489746
],
[
1.9800834655761719
],
[
1.9033639430999756
],
[
1.9633817672729492
],
[
2.0140910148620605
],
[
1.9322011470794678
],
[
1.9033639430999756
],
[
1.936938762664795
],... | CC=C(CC(C)CO)C(=O)C(C)C1C(OC(C)=O)CC2C3CCC4CC(OC(C)=O)CCC4(C)C3CCC21C |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
5,
8,
4,
9,
9,
10,
10,
11,
11,
12,
10,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
61,
61,
5,
5,
6,
6,
7,
8,
8,
8,
16,
9,
9,
11,
11,
11,
13,
13,
13,
15,
15,
15,
17,
17,
18,
18,
19,
20,
24,
24,
21,
21,
23,
60,
60,
25,
... | [
[
1.9366815090179443
],
[
2.05828595161438
],
[
2.105909824371338
],
[
1.9366815090179443
],
[
2.0987532138824463
],
[
2.0758204460144043
],
[
2.0826611518859863
],
[
2.05828595161438
],
[
2.1172869205474854
],
[
2.1010894775390625
],
[... | [
[
0,
1,
2,
3,
3,
4,
5,
6,
5,
7,
5,
8,
4,
9,
9,
10,
11,
12,
10,
13,
14,
15,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
22,
24,
17,
25,
25,
26,
26,
27,
27,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
2,
2,
2,
2,
1,
1,
3,
3,
1,
4,
4,
5,
6,
7,
7,
7,
7,
7,
7,
7,
6,
6,
6,
6,
6,
6
] | [
[
2,
47,
3,
4,
5,
12,
7,
7,
9,
9,
11,
11,
13,
14,
15,
18,
46,
19,
34,
49,
22,
51,
23,
24,
25,
26,
27,
28,
28,
29,
32,
31,
31,
50,
33,
33,
35,
36,
37,
38,
... | [
[
2.0987532138824463
],
[
2.0758204460144043
],
[
2.1172869205474854
],
[
2.0696284770965576
],
[
2.0987532138824463
],
[
2.12924861907959
],
[
1.8490134477615356
],
[
1.8494880199432373
],
[
1.8490134477615356
],
[
1.8515703678131104
],
... | COc1cc(C(F)(F)F)cc(SC)c1C(=O)NC1(c2cccc(F)c2)CCCN(C)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,
10,
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
],
[
6,
0,
3,
5,
0,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
2,
3,
4,
4,
5,
6,
47,
7,
7,
8,
9,
10,
11,
12,
12,
13,
14,
14,
49,
49,
15,
15,
16,
44,
17,
17,
18,
18,
19,
20,
38,
21,
21,
22,
23,
24,
24,
25,
28,
2... | [
[
1.941177487373352
],
[
1.974633812904358
],
[
1.941177487373352
],
[
2.019923686981201
],
[
1.9642428159713745
],
[
1.974633812904358
],
[
2.0443155765533447
],
[
1.9766852855682373
],
[
2.019923686981201
],
[
1.9776673316955566
],
[
... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
10,
20,
20,
21,
21,
22,
8,
23,
23,
3,
21,
7,
19,
15... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
3,
4,
4,
5,
5,
5,
5,
5,
1,
1,
1,
1
] | [
[
0,
3,
4,
37,
5,
6,
7,
8,
9,
10,
10,
11,
12,
12,
39,
39,
13,
13,
14,
34,
15,
15,
16,
17,
28,
20,
41,
21,
22,
23,
24,
25,
26,
40,
27,
29,
30,
30,
38,
38,
... | [
[
1.941177487373352
],
[
1.941177487373352
],
[
2.0443155765533447
],
[
1.9766852855682373
],
[
1.9776673316955566
],
[
1.9666118621826172
],
[
2.0443155765533447
],
[
1.9594635963439941
],
[
1.9666118621826172
],
[
2.1247220039367676
],
... | CCCN1CCCn2c(nc(CNC(=O)N3CCCC3)cc2=O)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,
10,
13,
13,
14,
14,
15,
15,
16,
14,
17,
17,
18,
5,
19,
19,
20,
20,
2,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
4,
41,
5,
5,
6,
7,
8,
8,
9,
10,
36,
11,
11,
12,
13,
14,
14,
15,
16,
43,
43,
17,
17,
18,
18,
19,
20,
24,
21,
21,
23,
25,
25,
26,
26,
27,
28... | [
[
2.039080858230591
],
[
2.2014029026031494
],
[
2.002716541290283
],
[
2.039080858230591
],
[
2.0979857444763184
],
[
2.107165813446045
],
[
2.2014029026031494
],
[
2.079030990600586
],
[
2.1090760231018066
],
[
2.0979857444763184
],
[... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
11,
12,
10,
13,
13,
14,
15,
16,
14,
17,
17,
18,
5,
19,
19,
20,
20,
2,
17,
8
],
[
1,
0,
3,
2,
4,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
2,
2,
4,
4,
2,
2,
1,
1
] | [
[
2,
33,
3,
4,
5,
6,
6,
7,
28,
9,
9,
10,
10,
12,
35,
35,
13,
13,
14,
15,
18,
19,
20,
21,
24,
24,
34,
34,
25,
27,
27,
29,
29,
30,
32,
31
],
[
4,
31,
33,
... | [
[
2.0979857444763184
],
[
2.107165813446045
],
[
2.079030990600586
],
[
2.1090760231018066
],
[
2.0979857444763184
],
[
2.133836269378662
],
[
2.07051944732666
],
[
2.1090760231018066
],
[
2.1022887229919434
],
[
2.133836269378662
],
[
... | COc1ccc(C=Cc2cc(OC)cc(OC)c2Br)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
15,
17,
10,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
91,
91,
3,
3,
4,
5,
6,
6,
7,
8,
8,
48,
9,
9,
12,
11,
11,
13,
13,
14,
14,
15,
16,
95,
17,
17,
18,
18,
19,
20,
20,
34,
21,
21,
24,
23,
23,
25,
... | [
[
2.0659353733062744
],
[
2.1307921409606934
],
[
2.109410285949707
],
[
2.080310344696045
],
[
2.1309070587158203
],
[
2.0659353733062744
],
[
2.086256265640259
],
[
2.0859782695770264
],
[
2.109410285949707
],
[
2.1202399730682373
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
8,
9,
9,
10,
11,
12,
13,
14,
15,
16,
15,
17,
10,
18,
18,
19,
20,
21,
20,
22,
20,
23,
19,
24,
4,
25,
25,
26,
28,
29,
29,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
3,
3,
7,
7,
7,
7,
3,
0,
0,
8,
9,
9,
9,
9,
9,
9,
9,
9,
10,
11,
12,
12,
12,
12,
12,
12,
9,
9
] | [
[
0,
0,
2,
67,
3,
3,
4,
5,
6,
7,
34,
10,
71,
11,
12,
13,
22,
19,
21,
23,
24,
25,
32,
27,
27,
29,
29,
31,
31,
70,
33,
35,
36,
66,
66,
37,
38,
69,
69,
39,
... | [
[
2.0659353733062744
],
[
2.1307921409606934
],
[
2.109410285949707
],
[
2.080310344696045
],
[
2.0659353733062744
],
[
2.086256265640259
],
[
2.0859782695770264
],
[
2.109410285949707
],
[
2.0981922149658203
],
[
2.0859782695770264
],
... | Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(NCc3ccncc3)nc12 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
8,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
13,
1,
13,
6,
14,
8
],
[
1,
0,
2,
1,
3,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
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,
31,
31,
31,
3,
3,
4,
5,
6,
6,
7,
10,
10,
9,
9,
11,
11,
12,
33,
33,
33,
13,
13,
14,
14,
14,
15,
18,
35,
35,
17,
17,
17,
19,
19,
19,
20,
20,
21... | [
[
1.9184108972549438
],
[
1.971031904220581
],
[
1.9605365991592407
],
[
1.9997937679290771
],
[
2.0262017250061035
],
[
2.0990254878997803
],
[
1.9184108972549438
],
[
1.958183765411377
],
[
1.948176383972168
],
[
1.9605365991592407
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
8,
10,
10,
11,
11,
12,
11,
13,
13,
14,
14,
15,
13,
1,
13,
6,
14,
8
],
[
1,
0,
2,
1,
3,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
31,
31,
31,
3,
3,
4,
5,
6,
6,
7,
10,
10,
9,
9,
11,
11,
12,
33,
33,
33,
13,
13,
14,
14,
14,
15,
18,
35,
35,
17,
17,
17,
19,
19,
19,
20,
20,
21... | [
[
1.9184108972549438
],
[
1.971031904220581
],
[
1.9605365991592407
],
[
1.9997937679290771
],
[
2.0262017250061035
],
[
2.0990254878997803
],
[
1.9184108972549438
],
[
1.958183765411377
],
[
1.948176383972168
],
[
1.9605365991592407
],
... | CC1CCC(O)C2OC3(C)OC(=O)C12C3O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
10,
11,
4,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
12,
1,
19,
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
],
[
3,
0,
1
],... | [
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
6,
0,
3,
5,
1,
0,
1,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
2,
39,
39,
3,
3,
4,
5,
6,
6,
7,
8,
8,
22,
22,
9,
9,
10,
43,
11,
11,
12,
13,
14,
14,
15,
18,
17,
17,
19,
19,
20,
42,
42,
21,
38,
38,
23,
23,
24,
... | [
[
2.160529613494873
],
[
2.226085662841797
],
[
1.9593474864959717
],
[
1.7840718030929565
],
[
2.019843578338623
],
[
2.160529613494873
],
[
1.8960027694702148
],
[
1.8087103366851807
],
[
1.9593474864959717
],
[
1.9936083555221558
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
10,
11,
4,
12,
13,
14,
14,
15,
15,
16,
16,
17,
16,
18,
18,
19,
12,
1,
19,
13,
11,
5
],
[
1,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
1,
1,
1,
1,
1,
1,
0,
2,
2,
2,
2,
2,
2,
2
] | [
[
0,
0,
2,
35,
3,
3,
4,
5,
6,
7,
20,
8,
39,
9,
10,
11,
12,
12,
13,
16,
15,
15,
17,
17,
18,
38,
19,
34,
34,
21,
22,
37,
23,
24,
25,
26,
26,
27,
30,
29,
2... | [
[
2.160529613494873
],
[
2.226085662841797
],
[
1.9593474864959717
],
[
1.7840718030929565
],
[
2.160529613494873
],
[
1.8960027694702148
],
[
1.8087103366851807
],
[
1.9593474864959717
],
[
1.8053561449050903
],
[
1.8087103366851807
],
... | O=C1NCC(c2ccc(Cl)cc2)C1c1ccc(Cl)cc1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
7,
9,
9,
10,
10,
11,
10,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
16,
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,
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,
53,
53,
11,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
18,
18,
48,
48,
19,
19,
22,
22,
21,
21,
23,
23,
24,
55,
25... | [
[
1.8871445655822754
],
[
1.9880098104476929
],
[
1.8871445655822754
],
[
2.1752259731292725
],
[
1.90696382522583
],
[
1.9880098104476929
],
[
2.1601500511169434
],
[
2.2580413818359375
],
[
2.1752259731292725
],
[
2.200960159301758
],
... | [
[
0,
1,
3,
4,
5,
6,
6,
7,
7,
8,
7,
9,
10,
11,
12,
13,
13,
14,
14,
15,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
15,
23,
23,
24,
9,
25,
25,
26,
25,
5,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
7,
7,
5,
5,
3,
3
] | [
[
4,
39,
39,
5,
6,
6,
7,
10,
9,
9,
11,
11,
34,
34,
14,
41,
15,
16,
17,
18,
19,
30,
22,
43,
23,
24,
25,
26,
27,
28,
42,
29,
31,
32,
40,
33,
38,
35,
37,
37
... | [
[
1.9366536140441895
],
[
1.8780328035354614
],
[
2.201974391937256
],
[
1.8649197816848755
],
[
2.1103663444519043
],
[
1.8771090507507324
],
[
1.9366536140441895
],
[
1.8674145936965942
],
[
2.1103663444519043
],
[
2.29533314704895
],
... | CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C |
[
[
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,
6,
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
],
[
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,
47,
5,
5,
6,
7,
8,
8,
9,
10,
10,
42,
11,
11,
12,
26,
26,
13,
13,
14,
15,
16,
16,
17,
20,
20,
19,
19,
21,
21,
23,
23,
25,
25,
27,
27,
28... | [
[
2.0399699211120605
],
[
2.000882387161255
],
[
2.20050048828125
],
[
2.0399699211120605
],
[
2.1057238578796387
],
[
2.09763503074646
],
[
2.000882387161255
],
[
2.081775426864624
],
[
2.0988359451293945
],
[
2.1057238578796387
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
11,
13,
6,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
21,
5,
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
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
1,
2,
2,
2,
2,
2,
2,
2,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2,
43,
3,
4,
5,
6,
6,
7,
8,
38,
9,
9,
22,
22,
10,
12,
12,
13,
16,
16,
15,
15,
17,
17,
19,
19,
21,
21,
23,
24,
45,
45,
25,
25,
26,
27,
28,
28,
29,
32,
... | [
[
2.1057238578796387
],
[
2.09763503074646
],
[
2.081775426864624
],
[
2.0988359451293945
],
[
2.1057238578796387
],
[
2.0866410732269287
],
[
2.077563762664795
],
[
2.0988359451293945
],
[
2.1264967918395996
],
[
2.1045618057250977
],
... | COc1ccc(C(=CCC(N)C(=O)O)c2ccc(F)cc2F)cc1 |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
18,
20,
15,
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
],
[
0,
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,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
0,
4,
4,
58,
58,
58,
3,
3,
3,
5,
5,
5,
6,
67,
7,
7,
8,
8,
9,
10,
10,
44,
44,
11,
11,
12,
69,
13,
13,
14,
15,
16,
17,
18,
18,
19,
20,
20,
42,
... | [
[
1.8627592325210571
],
[
1.9961106777191162
],
[
1.8881250619888306
],
[
2.1374363899230957
],
[
2.116403579711914
],
[
1.8461925983428955
],
[
1.8887591361999512
],
[
1.9091533422470093
],
[
1.8627592325210571
],
[
1.9425135850906372
],... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
18,
20,
15,
21,
10,
22,
5,
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,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
3,
2,
1,
1,
1,
1,
1,
1,
1,
0,
0,
0,
0
] | [
[
0,
0,
50,
50,
50,
3,
3,
4,
59,
5,
6,
7,
36,
36,
8,
61,
9,
10,
11,
12,
13,
14,
15,
34,
16,
65,
17,
18,
19,
20,
21,
22,
23,
32,
24,
26,
26,
27,
29,
29,
... | [
[
1.8627592325210571
],
[
1.8881250619888306
],
[
1.8461925983428955
],
[
1.8887591361999512
],
[
1.9091533422470093
],
[
1.8627592325210571
],
[
1.8892085552215576
],
[
2.1384568214416504
],
[
2.1326451301574707
],
[
2.0292975902557373
]... | CC(C)(c1cc(-c2cccc(-c3cccc(CCC(=O)O)c3)c2)c2ncccc2c1)S(C)(=O)=O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
3,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
4,
4,
43,
43,
5,
5,
6,
28,
7,
7,
8,
9,
10,
10,
11,
12,
45,
45,
13,
13,
14,
15,
16,
17,
18,
19,
20,
20,
44,
44,
21,
22,
22,
23,
23,
25,
25,... | [
[
1.9681031703948975
],
[
2.2141244411468506
],
[
2.1811411380767822
],
[
1.9681031703948975
],
[
2.1729376316070557
],
[
1.930505633354187
],
[
1.8187756538391113
],
[
2.325862407684326
],
[
2.2141244411468506
],
[
1.8875906467437744
],
... | [
[
0,
1,
2,
3,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
12,
14,
3,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
2,
11,
6,
21,
16
],
[
1,
0,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
2,
3,
4,
4,
4,
4,
4,
4,
5,
5,
5,
1,
1,
1,
1,
1,
1,
1
] | [
[
2,
33,
33,
3,
18,
4,
35,
5,
6,
7,
8,
9,
10,
11,
12,
34,
13,
15,
17,
19,
20,
20,
21,
22,
37,
37,
23,
23,
24,
25,
26,
27,
28,
29,
30,
30,
32,
36,
36,
31
]... | [
[
1.930505633354187
],
[
1.8187756538391113
],
[
2.325862407684326
],
[
1.8875906467437744
],
[
1.8495380878448486
],
[
2.0972847938537598
],
[
2.0873665809631348
],
[
2.0936551094055176
],
[
2.0952980518341064
],
[
2.0972847938537598
],
... | CCn1c(COc2ccccc2C(N)=O)nc2ccccc21 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
3,
6,
6,
7,
7,
8,
8,
9,
1,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
12,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
0,
0
],
[
1,
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
],
[
15,
0,
4,
5,
0,
0,
2,
0,
0
],
[
7,
0,
1,
5,
... | [
[
0,
0,
2,
18,
18,
3,
3,
4,
4,
4,
5,
10,
10,
7,
7,
7,
9,
9,
9,
11,
11,
11,
12,
59,
13,
13,
14,
15,
16,
58,
58,
17,
19,
19,
20,
61,
61,
21,
21,
22,
22,
... | [
[
2.1620545387268066
],
[
2.093090534210205
],
[
2.1535816192626953
],
[
2.066948413848877
],
[
2.1515190601348877
],
[
2.1620545387268066
],
[
2.027864933013916
],
[
1.8771083354949951
],
[
1.946889042854309
],
[
1.6981381177902222
],
... | [
[
0,
1,
2,
3,
3,
4,
3,
5,
3,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
13,
14,
14,
15,
12,
16,
20,
21,
20,
22,
20,
23,
19,
24,
24,
25,
25,
26,
16,
27,
27,
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],
[
0,
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,
1,
1,
1,
1,
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
2,
4,
5,
6,
7,
7,
7,
7,
6,
6,
6,
2,
2,
2
] | [
[
2,
2,
2,
8,
8,
5,
5,
5,
7,
7,
7,
9,
9,
9,
10,
45,
11,
11,
12,
13,
14,
44,
44,
15,
16,
47,
47,
17,
18,
19,
24,
20,
49,
21,
22,
48,
23,
25,
38,
32,
51,
... | [
[
1.8771083354949951
],
[
1.946889042854309
],
[
1.6981381177902222
],
[
2.1704835891723633
],
[
2.1447932720184326
],
[
1.8771083354949951
],
[
2.1486692428588867
],
[
1.8701627254486084
],
[
1.946889042854309
],
[
2.1486692428588867
],
... | O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC2(C(F)(F)F)CCC2)cc1F |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
6,
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,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
6,
0,
3,
5,
1,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
2,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
4,
67,
67,
5,
5,
6,
6,
7,
8,
71,
71,
9,
9,
10,
10,
10,
11,
14,
14,
18,
18,
13,
13,
13,
66,
66,
15,
15,
15,
17,
17,
19,
19,
19,
20,
20,
69,... | [
[
1.9580856561660767
],
[
1.9701303243637085
],
[
1.888196587562561
],
[
1.9580856561660767
],
[
1.9566471576690674
],
[
1.9321407079696655
],
[
1.9186720848083496
],
[
1.9701303243637085
],
[
1.8802101612091064
],
[
2.022822618484497
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
6,
8,
8,
9,
6,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
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
],... | [
0,
0,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] | [
[
2,
65,
65,
3,
4,
4,
5,
6,
69,
69,
7,
7,
8,
8,
8,
9,
12,
12,
16,
16,
11,
11,
11,
64,
13,
13,
13,
15,
15,
17,
17,
17,
18,
18,
67,
67,
19,
19,
20,
71,
71... | [
[
1.9566471576690674
],
[
1.9321407079696655
],
[
1.9186720848083496
],
[
1.8802101612091064
],
[
2.022822618484497
],
[
1.980486273765564
],
[
1.9566471576690674
],
[
2.0807948112487793
],
[
2.192748546600342
],
[
2.1808841228485107
],
... | CNC1CC2OC(C)(C1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 |
[
[
0,
1,
1,
2,
2,
3,
3,
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,
1,
19,
19,
20,
20,
21,... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
1
],
[
0,
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,
36,
36,
3,
3,
4,
71,
71,
5,
5,
6,
6,
7,
8,
8,
20,
9,
9,
10,
77,
11,
11,
12,
13,
14,
15,
16,
17,
18,
76,
76,
19,
21,
21,
22,
22,
70,
70,
... | [
[
2.1098575592041016
],
[
2.120114803314209
],
[
2.2094223499298096
],
[
2.2293949127197266
],
[
2.044433832168579
],
[
2.153400421142578
],
[
2.1098575592041016
],
[
2.0531795024871826
],
[
1.8552165031433105
],
[
1.934464454650879
],
... | [
[
0,
1,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
4,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
23,
24,
23,
25,
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,
2,
2,
2,
2,
2,
2,
1,
1,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
4,
4
] | [
[
2,
61,
3,
4,
5,
16,
6,
67,
7,
8,
9,
10,
11,
12,
13,
14,
66,
15,
17,
18,
60,
19,
20,
63,
21,
22,
23,
24,
25,
26,
27,
28,
62,
29,
30,
65,
31,
32,
33,
34,
... | [
[
1.8552165031433105
],
[
1.934464454650879
],
[
1.8441109657287598
],
[
1.9180840253829956
],
[
1.8552165031433105
],
[
1.8518860340118408
],
[
2.1116929054260254
],
[
2.108008861541748
],
[
2.0634331703186035
],
[
2.094573736190796
],
... | O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
11,
13,
13,
14,
1,
15,
15,
16,
15,
17,
13,
3,
10,
5
],
[
1,
0,
2,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
1,
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,
2,
28,
28,
3,
3,
4,
4,
5,
6,
35,
35,
7,
7,
8,
8,
9,
10,
37,
37,
11,
11,
12,
13,
14,
15,
16,
17,
18,
18,
36,
36,
19,
20,
20,
21,
21,
24,
24,
23,
... | [
[
1.8978511095046997
],
[
1.9222698211669922
],
[
1.7155715227127075
],
[
2.2374095916748047
],
[
1.9596188068389893
],
[
1.8978511095046997
],
[
1.9395430088043213
],
[
2.0537612438201904
],
[
2.0633933544158936
],
[
1.7155715227127075
]... | [
[
0,
1,
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,
13,
3,
10,
5
],
[
1,
0,
4,
3,
5,
4,
6,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
2,
0,
0,
0
] | [
[
0,
24,
24,
2,
31,
31,
3,
4,
4,
5,
6,
33,
33,
7,
7,
8,
9,
10,
11,
12,
13,
14,
14,
32,
32,
15,
16,
16,
17,
17,
20,
20,
19,
19,
30,
21,
21,
23,
23,
25,
2... | [
[
1.9222698211669922
],
[
2.2374095916748047
],
[
1.9596188068389893
],
[
2.057361364364624
],
[
2.1214804649353027
],
[
2.1199951171875
],
[
2.1659653186798096
],
[
2.0699117183685303
],
[
2.143355131149292
],
[
2.057361364364624
],
[
... | CC(Sc1nc2ccccc2c(=O)n1N)C(=O)O |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
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
],
[
6,
0,
2,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
67,
67,
3,
3,
4,
4,
5,
6,
71,
71,
7,
7,
8,
9,
10,
11,
12,
13,
14,
14,
70,
70,
15,
16,
16,
66,
66,
17,
17,
18,
18,
19,
19,
20,
69,
21,
21,
22,... | [
[
2.1479921340942383
],
[
2.200065851211548
],
[
1.854529857635498
],
[
1.8758496046066284
],
[
2.2450110912323
],
[
2.1479921340942383
],
[
1.9350389242172241
],
[
2.254617691040039
],
[
1.9367358684539795
],
[
1.854529857635498
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20,
21,
21,
22,
21,
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,
0,
0,
0,
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
4,
4,
4,
4,
4,
4,
4,
1,
1
] | [
[
0,
0,
2,
59,
3,
3,
4,
4,
5,
6,
63,
63,
7,
7,
8,
9,
10,
11,
12,
13,
14,
14,
62,
62,
15,
16,
58,
58,
17,
17,
18,
61,
19,
20,
21,
22,
23,
54,
24,
26,
27,... | [
[
2.1479921340942383
],
[
2.200065851211548
],
[
1.854529857635498
],
[
1.8758496046066284
],
[
2.1479921340942383
],
[
1.9350389242172241
],
[
2.254617691040039
],
[
1.9367358684539795
],
[
1.854529857635498
],
[
2.0757973194122314
],
... | Cc1nc2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 |
[
[
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
],
[
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
],
[
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,
63,
3,
3,
4,
4,
5,
6,
6,
56,
56,
7,
7,
10,
9,
9,
11,
11,
12,
12,
13,
14,
65,
65,
15,
15,
16,
17,
18,
18,
19,
20,
20,
69,
69,
69,
64,
64,
21,
... | [
[
2.234280824661255
],
[
2.1033079624176025
],
[
1.8428833484649658
],
[
1.8207926750183105
],
[
2.234280824661255
],
[
1.9455074071884155
],
[
2.2761664390563965
],
[
1.831771969795227
],
[
1.8428833484649658
],
[
2.1278767585754395
],
... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
13,... | [
[
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,
3,
3,
3,
3,
3,
3,
3,
4,
4,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
3,
3,
3,
0,
0,
0
] | [
[
0,
0,
2,
53,
3,
3,
4,
5,
46,
46,
8,
55,
55,
9,
10,
11,
12,
12,
13,
14,
14,
59,
59,
59,
54,
15,
15,
16,
17,
17,
18,
19,
40,
40,
40,
22,
57,
57,
23,
24,
... | [
[
2.234280824661255
],
[
2.1033079624176025
],
[
1.8428833484649658
],
[
1.8207926750183105
],
[
2.234280824661255
],
[
1.9455074071884155
],
[
1.831771969795227
],
[
1.8428833484649658
],
[
2.2227835655212402
],
[
1.9818121194839478
],
... | Cc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2CC4CCCN4CC2C)C3(C)C)n(C)n1 |
[
[
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,
14,
16,
13,
17,
17,
18,
18,
19,
18,
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
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
2,
2,
3,
6,
6,
5,
5,
7,
7,
8,
53,
9,
9,
10,
11,
12,
12,
13,
14,
55,
55,
15,
15,
16,
16,
17,
18,
44,
19,
19,
20,
21,
22,
22,
23,
24,
24,
57,
57,
25,... | [
[
2.1004762649536133
],
[
2.1572487354278564
],
[
2.028383493423462
],
[
2.1004762649536133
],
[
2.1264703273773193
],
[
2.0661888122558594
],
[
2.1572487354278564
],
[
2.097115993499756
],
[
2.028383493423462
],
[
2.097115993499756
],
... | [
[
0,
1,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
12,
13,
14,
15,
14,
16,
13,
17,
17,
18,
18,
19,
18,
20,
20,
21,
21,
22,
9,
23,
23,
24,
24,
25,
25,
... | [
[
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,
3,
3,
4,
4,
5,
5,
5,
4,
4,
4,
4,
4,
4,
2,
2,
2,
2
] | [
[
4,
43,
5,
6,
7,
8,
8,
9,
10,
45,
45,
11,
11,
12,
13,
34,
16,
47,
47,
17,
22,
19,
21,
23,
24,
24,
25,
28,
27,
27,
29,
29,
30,
30,
46,
31,
33,
33,
35,
36,
... | [
[
2.092761516571045
],
[
2.1078147888183594
],
[
2.0902552604675293
],
[
2.1082568168640137
],
[
2.092761516571045
],
[
2.1168298721313477
],
[
2.0839004516601562
],
[
2.1082568168640137
],
[
2.115480899810791
],
[
2.0814437866210938
],
... | CNC(=O)c1ccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc2c1 |
[
[
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,
15,
17,
14,
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,
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,
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,
18,
3,
3,
4,
5,
6,
6,
7,
8,
53,
9,
9,
10,
11,
12,
13,
14,
15,
16,
52,
52,
17,
19,
19,
20,
21,
22,
22,
23,
24,
55,
55,
25,
25,
26,
26,
27,
28,... | [
[
2.070042610168457
],
[
2.057126760482788
],
[
1.9487000703811646
],
[
1.9796087741851807
],
[
2.070042610168457
],
[
2.155827283859253
],
[
2.0360026359558105
],
[
1.9487000703811646
],
[
2.2000958919525146
],
[
2.0013952255249023
],
... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
1,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
15,
17,
14,
18,
18,
19,
18,
20,
21,
22,
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,
2,
2,
2,
2,
2,
2,
0,
0,
0,
0,
0,
3,
3,
3,
0,
0,
0,
4,
4,
4,
4,
4,
4
] | [
[
0,
0,
14,
3,
3,
4,
45,
5,
6,
7,
8,
9,
10,
11,
12,
44,
13,
15,
15,
16,
17,
18,
18,
19,
20,
47,
21,
21,
22,
23,
28,
28,
25,
27,
29,
32,
31,
31,
46,
46,
... | [
[
2.070042610168457
],
[
2.057126760482788
],
[
1.9796087741851807
],
[
2.070042610168457
],
[
2.155827283859253
],
[
2.0963382720947266
],
[
2.1055045127868652
],
[
2.0816683769226074
],
[
2.099149703979492
],
[
2.0963382720947266
],
[... | CC(COc1ccccc1)=NN=C1SC(C(C)C)C(=O)N1c1ccccc1 |
[
[
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,
12,
15,
11,
16,
16,
17,
7,
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,
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,
55,
5,
5,
6,
7,
8,
8,
9,
10,
10,
46,
11,
11,
12,
12,
57,
57,
13,
13,
14,
14,
34,
15,
15,
16,
59,
17,
17,
18,
19,
20,
20,
21,
22,
22... | [
[
2.0618960857391357
],
[
1.9646638631820679
],
[
2.241363525390625
],
[
2.0618960857391357
],
[
2.1147358417510986
],
[
2.0843210220336914
],
[
2.087451696395874
],
[
1.9646638631820679
],
[
2.0767102241516113
],
[
2.1034512519836426
],
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
12,
14,
12,
15,
11,
16,
16,
17,
7,
18,
18,
19,
19,
20,
20,
21,
20,
22,
22,
23,
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
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
2,
2,
2,
2,
2,
2,
1,
1,
4,
4
] | [
[
2,
47,
3,
4,
5,
6,
7,
40,
8,
49,
49,
9,
28,
10,
51,
11,
12,
13,
14,
14,
15,
16,
16,
16,
24,
17,
17,
19,
19,
19,
21,
21,
21,
23,
23,
23,
25,
25,
26,
50,
... | [
[
2.1147358417510986
],
[
2.0843210220336914
],
[
2.0767102241516113
],
[
2.1034512519836426
],
[
2.1147358417510986
],
[
2.0631332397460938
],
[
2.1034512519836426
],
[
2.1222941875457764
],
[
2.080780029296875
],
[
2.117607355117798
],
... | COc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)ccc(F)c2F)cc1OC |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
5,
8,
8,
9,
9,
10,
9,
11,
9,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
16,
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,
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,
45,
5,
5,
6,
7,
8,
8,
9,
10,
14,
14,
11,
11,
13,
15,
15,
16,
16,
16,
42,
17,
17,
22,
19,
19,
19,
21,
21,
21,
23,
23,
23,
24,
24,
25,
26... | [
[
2.043336868286133
],
[
2.1988048553466797
],
[
1.9998314380645752
],
[
2.043336868286133
],
[
2.099745988845825
],
[
2.0976901054382324
],
[
2.1988048553466797
],
[
2.084503650665283
],
[
2.098646640777588
],
[
2.099745988845825
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
6,
7,
5,
8,
8,
9,
9,
10,
9,
11,
13,
14,
14,
15,
15,
16,
17,
18,
17,
19,
16,
20,
20,
21,
8,
22,
22,
2,
21,
13
],
[
1,
0,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
1,
1,
1,
1,
2,
2,
1,
1,
1,
1,
3,
4,
4,
4,
4,
5,
5,
5,
4,
4,
1
] | [
[
2,
35,
3,
4,
5,
6,
7,
10,
10,
11,
12,
12,
32,
13,
13,
15,
15,
17,
17,
18,
37,
19,
20,
21,
22,
23,
28,
25,
27,
29,
30,
36,
31,
34,
33,
33
],
[
4,
33,
35,
... | [
[
2.099745988845825
],
[
2.0976901054382324
],
[
2.084503650665283
],
[
2.098646640777588
],
[
2.099745988845825
],
[
2.08408784866333
],
[
2.098646640777588
],
[
2.0988547801971436
],
[
2.101201057434082
],
[
2.08408784866333
],
[
... | COc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(C)=O)cc2)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
2,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
6,
0,
3,
5,
0,
0,
2,
0,
0
],
[
5,
0,
4,
5,
2,
0,
2,
0,
0
],
[
5,
0,
4,
5,
... | [
[
0,
2,
2,
3,
4,
8,
5,
5,
7,
9,
9,
10,
11,
12,
13,
14,
14,
15,
16,
55,
55,
17,
17,
18,
18,
19,
20,
59,
59,
21,
21,
22,
23,
24,
25,
26,
27,
28,
28,
58,
5... | [
[
1.9890718460083008
],
[
1.9158670902252197
],
[
1.9848003387451172
],
[
1.9890718460083008
],
[
1.9890735149383545
],
[
2.0522425174713135
],
[
1.9158670902252197
],
[
1.9848016500473022
],
[
1.9890735149383545
],
[
1.9848003387451172
]... | [
[
0,
1,
3,
4,
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,
21,
22,
22,
23,
24,
25,
23,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
1,
2,
2,
3,
3,
4,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
6,
6,
5,
5
] | [
[
6,
43,
43,
7,
8,
8,
9,
10,
47,
47,
11,
11,
12,
13,
14,
15,
16,
17,
18,
18,
46,
46,
19,
20,
21,
21,
22,
22,
42,
23,
24,
25,
25,
26,
27,
28,
28,
29,
30,
45,... | [
[
2.019108533859253
],
[
2.1425633430480957
],
[
2.143965721130371
],
[
2.1182847023010254
],
[
2.081921339035034
],
[
2.1495866775512695
],
[
2.019108533859253
],
[
2.1053099632263184
],
[
2.128668785095215
],
[
2.0932087898254395
],
[... | CCN(CC)CCOc1nc2cccnc2nc1C#Cc1ccc(OC)cc1 |
[
[
0,
1,
1,
2,
1,
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,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
8,
3,
... | [
[
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
],
[
7,
0,
2,
5,
1,
0,
1,
0,
0
],
[
5,
0,
4,
5,
1,
0,
2,
0,
1
],
[
5,
0,
4,
5,
... | [
[
0,
0,
4,
4,
3,
3,
5,
5,
6,
41,
41,
7,
7,
8,
9,
10,
11,
12,
13,
14,
14,
40,
40,
15,
16,
16,
17,
17,
20,
20,
19,
19,
21,
21,
22,
43,
23,
23,
24,
24,
25,... | [
[
2.092287063598633
],
[
2.2245590686798096
],
[
1.9274179935455322
],
[
1.962966799736023
],
[
2.092287063598633
],
[
1.965399980545044
],
[
2.2245590686798096
],
[
1.965399980545044
],
[
1.9605345726013184
],
[
2.0314011573791504
],
[... | [
[
0,
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
14,
16,
16,
17,
17,
18,
18,
19,
19,
20,
8,
3,
15,
11,
20,
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
],... | [
0,
0,
0,
1,
1,
1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3
] | [
[
0,
3,
4,
35,
5,
6,
7,
8,
9,
10,
11,
12,
34,
13,
16,
37,
17,
18,
18,
19,
20,
20,
39,
21,
21,
22,
24,
36,
23,
23,
25,
25,
26,
27,
28,
29,
30,
31,
32,
38,
... | [
[
2.092287063598633
],
[
2.092287063598633
],
[
1.9605345726013184
],
[
2.0314011573791504
],
[
1.9504841566085815
],
[
1.927353858947754
],
[
1.9605345726013184
],
[
1.9438998699188232
],
[
1.927353858947754
],
[
1.9541850090026855
],
... | O=C(O)C1CCCCN1C(=O)c1cc2c(s1)CCCCC2 |
[
[
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,
17,
19,
5,
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,
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,
5,
5,
6,
7,
8,
8,
9,
10,
38,
11,
11,
12,
12,
13,
16,
16,
15,
15,
17,
17,
18,
45,
45,
19,
19,
20,
21,
22,
23,
24,
24,
25,
26,
47,
47... | [
[
2.0378427505493164
],
[
2.003908157348633
],
[
2.2023088932037354
],
[
2.0378427505493164
],
[
2.10563063621521
],
[
2.1012492179870605
],
[
2.003908157348633
],
[
2.076939582824707
],
[
2.1036863327026367
],
[
2.10563063621521
],
[
... | [
[
0,
1,
2,
3,
3,
4,
4,
5,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
5,
20,
20,
21,
21,
2,
19,
9,
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
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
1,
1,
1,
1,
2,
3,
3,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
1,
1
] | [
[
2,
35,
3,
4,
5,
6,
7,
30,
10,
37,
37,
11,
12,
13,
14,
15,
16,
16,
17,
18,
39,
39,
19,
19,
20,
21,
22,
23,
24,
24,
25,
28,
28,
27,
27,
36,
38,
38,
29,
29,
... | [
[
2.10563063621521
],
[
2.1012492179870605
],
[
2.076939582824707
],
[
2.1036863327026367
],
[
2.10563063621521
],
[
2.07214093208313
],
[
2.1036863327026367
],
[
2.1066322326660156
],
[
2.01468563079834
],
[
2.057084321975708
],
[
... | COc1ccc(NC(=O)N2CCCc3cccc(C)c32)cc1 |
[
[
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,
7,
15,
15,
16,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
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,
1,
0,
2,
0,
1
],
[
7,
0,
2,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
77,
77,
77,
3,
3,
4,
66,
5,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
12,
13,
14,
28,
28,
15,
15,
16,
16,
17,
18,
79,
19,
19,
20,
21,
22,
23,
24,
... | [
[
1.9795244932174683
],
[
1.9786046743392944
],
[
1.9083831310272217
],
[
1.8367568254470825
],
[
1.689862608909607
],
[
1.9114875793457031
],
[
1.89381742477417
],
[
1.9795244932174683
],
[
1.8123499155044556
],
[
2.00927996635437
],
[... | [
[
0,
1,
1,
2,
4,
5,
7,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
7,
15,
15,
16,
15,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
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
],... | [
0,
0,
0,
1,
2,
2,
3,
4,
4,
5,
5,
5,
5,
5,
5,
4,
4,
4,
6,
6,
6,
6,
6,
6,
6,
6,
6,
7,
7,
8,
9,
9,
9,
9,
0,
0,
0,
0,
0
] | [
[
0,
0,
2,
59,
59,
59,
3,
3,
48,
18,
18,
7,
8,
61,
9,
10,
11,
12,
13,
14,
15,
16,
60,
17,
19,
21,
21,
23,
23,
24,
63,
25,
26,
26,
27,
28,
65,
65,
29,
29,
... | [
[
1.9795244932174683
],
[
1.9786046743392944
],
[
1.8367568254470825
],
[
1.689862608909607
],
[
1.9114875793457031
],
[
1.89381742477417
],
[
1.9795244932174683
],
[
1.8123499155044556
],
[
1.851395845413208
],
[
1.9217201471328735
],
... | CC1C(OC(=O)NC(Cc2ccccc2)C(O)CN2CC3CCCC3CC2C(=O)NC(C)(C)C)CCS1(=O)=O |
[
[
0,
1,
1,
2,
1,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
15,
16,
9,
17,
17,
18,
18,
19,
19,
4,
18,
7,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
6,
0,
3,
5,
1,
0,
1,
0,
0
],
[
5,
0,
3,
5,
... | [
[
0,
0,
4,
3,
3,
5,
5,
6,
6,
7,
8,
39,
9,
9,
10,
11,
12,
12,
13,
14,
41,
41,
15,
15,
16,
16,
17,
18,
18,
32,
19,
19,
20,
43,
21,
21,
22,
23,
24,
24,
25,... | [
[
2.1073150634765625
],
[
1.9579198360443115
],
[
2.2333173751831055
],
[
2.1073150634765625
],
[
2.2176785469055176
],
[
1.9579198360443115
],
[
2.2176785469055176
],
[
2.1442086696624756
],
[
2.016374111175537
],
[
2.2333173751831055
],... | [
[
0,
1,
1,
2,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
13,
15,
15,
16,
9,
17,
17,
18,
18,
19,
19,
4,
18,
7,
16,
10
],
[
1,
0,
2... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
3,
3,
3,
3,
3,
3,
3,
2,
2,
2
] | [
[
0,
3,
4,
33,
5,
6,
7,
8,
8,
9,
10,
35,
35,
11,
11,
12,
13,
26,
14,
37,
15,
16,
17,
18,
18,
19,
22,
21,
21,
23,
23,
24,
36,
25,
27,
28,
28,
34,
34,
29,
... | [
[
2.1073150634765625
],
[
2.1073150634765625
],
[
2.163938522338867
],
[
2.0136897563934326
],
[
2.1225767135620117
],
[
1.9991579055786133
],
[
2.163938522338867
],
[
2.258821487426758
],
[
2.1307296752929688
],
[
1.9991579055786133
],
... | CC(=O)Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1 |
[
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
7,
11,
11,
12,
12,
13,
13,
14,
13,
15,
15,
16,
15,
17,
17,
18,
18,
1,
18,
6,
18,
12
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
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,
3,
5,
0,
0,
1,
0,
1
],
[
7,
0,
1,
5,
0,
0,
1,
0,
0
],
[
7,
0,
2,
5,
... | [
[
0,
0,
2,
2,
37,
37,
37,
3,
3,
6,
5,
5,
7,
7,
8,
9,
10,
10,
11,
12,
12,
39,
39,
39,
13,
13,
14,
14,
20,
15,
15,
17,
17,
19,
19,
21,
21,
22,
22,
23,
24,... | [
[
2.040688991546631
],
[
2.2363057136535645
],
[
2.148772716522217
],
[
1.9899731874465942
],
[
1.9491156339645386
],
[
1.9509108066558838
],
[
1.9883593320846558
],
[
2.040688991546631
],
[
2.0059592723846436
],
[
2.0608034133911133
],
... | [
[
0,
1,
1,
2,
2,
3,
2,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
8,
10,
7,
11,
11,
12,
12,
13,
13,
14,
13,
15,
15,
16,
15,
17,
17,
18,
18,
1,
18,
6,
18,
12
... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
37,
37,
37,
3,
3,
6,
5,
5,
7,
7,
8,
9,
10,
10,
11,
12,
12,
39,
39,
39,
13,
13,
14,
14,
20,
15,
15,
17,
17,
19,
19,
21,
21,
22,
22,
23,
24,... | [
[
2.040688991546631
],
[
2.2363057136535645
],
[
2.148772716522217
],
[
1.9899731874465942
],
[
1.9491156339645386
],
[
1.9509108066558838
],
[
1.9883593320846558
],
[
2.040688991546631
],
[
2.0059592723846436
],
[
2.0608034133911133
],
... | C=C1C(=O)OCC2C(C(=O)O)=CC3C(C)C(C)=CC123 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
1,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
17,
19,
19,
20,
20,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
[
5,
0,
3,
5,
2,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
1,
1
],
[
5,
0,
3,
5,
1,
0,
1,
1,
1
],
[
5,
0,
3,
5,
... | [
[
0,
0,
2,
2,
16,
16,
3,
3,
4,
55,
5,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
54,
54,
15,
17,
17,
18,
57,
19,
19,
20,
21,
22,
22,
22,
23,
24,
59,
50,
... | [
[
2.0499467849731445
],
[
2.192610025405884
],
[
2.103034019470215
],
[
2.097830057144165
],
[
2.030487060546875
],
[
1.9784278869628906
],
[
2.0499467849731445
],
[
2.0394771099090576
],
[
2.0994009971618652
],
[
2.101289749145508
],
[... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
5,
7,
7,
8,
1,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
17,
18,
17,
19,
19,
20,
20,
21,
21,
22,
21,
2... | [
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
0,
0,
0
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
2,
0,
0,
0,
0
] | [
[
0,
0,
2,
2,
16,
16,
3,
3,
4,
51,
5,
5,
6,
7,
8,
8,
9,
12,
11,
11,
13,
13,
14,
50,
50,
15,
17,
17,
18,
53,
19,
19,
20,
21,
22,
22,
22,
23,
24,
55,
46,
... | [
[
2.0499467849731445
],
[
2.192610025405884
],
[
2.103034019470215
],
[
2.097830057144165
],
[
2.030487060546875
],
[
1.9784278869628906
],
[
2.0499467849731445
],
[
2.0394771099090576
],
[
2.0994009971618652
],
[
2.101289749145508
],
[... | C=C(c1ccc(Cl)cc1)C1COC2(CCC(OC(=O)CCC(=O)O)CC2)OO1 |
[
[
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,
16,
18,
7,
19,
19,
20,
20,
21,... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
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,
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,
3,
5,
... | [
[
0,
2,
3,
4,
5,
6,
6,
7,
8,
59,
59,
9,
9,
10,
11,
12,
12,
13,
14,
36,
36,
15,
15,
16,
16,
17,
18,
30,
30,
19,
19,
20,
20,
21,
22,
63,
23,
23,
24,
25,
2... | [
[
1.9429572820663452
],
[
1.9784724712371826
],
[
1.9429572820663452
],
[
1.9729622602462769
],
[
1.9784724712371826
],
[
2.1635525226593018
],
[
2.188675880432129
],
[
1.9729622602462769
],
[
1.8529036045074463
],
[
1.8745659589767456
],... | [
[
0,
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
12,
12,
13,
13,
14,
14,
15,
9,
16,
16,
17,
16,
18,
7,
19,
21,
22,
22,
23,
23,
24,
24,
25,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
1,
1,
1,
1,
1,
2,
2,
3,
3,
3,
3,
3,
2,
2,
2,
1,
4,
5,
5,
5,
5,
5,
6,
6,
6,
5
] | [
[
0,
2,
3,
5,
6,
47,
7,
8,
9,
10,
10,
11,
30,
13,
13,
24,
24,
15,
16,
51,
17,
18,
19,
20,
21,
22,
50,
23,
25,
27,
27,
29,
29,
46,
31,
31,
32,
49,
33,
34,
... | [
[
1.9429572820663452
],
[
1.9784724712371826
],
[
1.9429572820663452
],
[
1.9784724712371826
],
[
1.8529036045074463
],
[
1.8745659589767456
],
[
1.9307218790054321
],
[
1.944298267364502
],
[
1.8529036045074463
],
[
2.3324027061462402
],... | CCCCc1ncc(C=C(Cc2cccs2)C(=O)O)n1Cc1cccc(C(=O)O)c1 |
[
[
0,
1,
1,
2,
2,
3,
3,
4,
3,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
9,
11,
11,
12,
11,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
8,
20,
20,
21,... | [
[
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,
1
],
[
0,
0,
1
],
[
0,
0,
1
],... | [
[
5,
0,
4,
5,
3,
0,
2,
0,
0
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
1
],
[
5,
0,
3,
5,
0,
0,
1,
0,
0
],
[
7,
0,
1,
5,
... | [
[
0,
0,
2,
2,
55,
3,
3,
4,
4,
46,
5,
5,
8,
7,
7,
9,
9,
10,
10,
11,
12,
57,
57,
13,
13,
14,
14,
15,
16,
16,
38,
17,
17,
20,
20,
19,
19,
21,
21,
24,
23,
... | [
[
2.170196771621704
],
[
1.9225051403045654
],
[
2.1149706840515137
],
[
2.15397310256958
],
[
2.0483241081237793
],
[
2.170196771621704
],
[
2.190136671066284
],
[
2.1112165451049805
],
[
1.970673680305481
],
[
1.7331016063690186
],
[
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
6,
7,
7,
8,
9,
10,
11,
12,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
8,
20,
20,
21,
21,
22,
22,
23,
2,
24,
24,
25,
25,
26,
26,
... | [
[
0,
0,
0
],
[
0,
0,
0
],
[
1,
0,
1
],
[
1,
0,
1
],
[
0,
0,
1
],
[
0,
0,
1
],
[
1,
0,
1
],
[
1,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
1,
2,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
6,
6,
6,
2,
2,
2,
2,
0,
0,
0,
0
] | [
[
0,
0,
2,
2,
43,
3,
3,
4,
34,
5,
5,
7,
8,
45,
45,
9,
10,
11,
26,
16,
47,
17,
18,
19,
20,
21,
22,
23,
24,
46,
25,
27,
28,
29,
30,
30,
44,
31,
33,
33,
35... | [
[
2.170196771621704
],
[
1.9225051403045654
],
[
2.1149706840515137
],
[
2.15397310256958
],
[
2.0483241081237793
],
[
2.170196771621704
],
[
2.190136671066284
],
[
2.1112165451049805
],
[
1.7331016063690186
],
[
2.1149706840515137
],
[... | CC1=C(C(=O)Nc2cc(C(=O)N(C)Cc3ccccc3)ccc2C)SCCO1 |
[
[
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... | [
[
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
],... | [
[
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,
77,
77,
3,
3,
4,
81,
81,
5,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
13,
14,
14,
80,
80,
15,
16,
17,
17,
18,
18,
19,
20,
48,
48,
21,
21,
22,
22,
... | [
[
2.1172633171081543
],
[
2.159181594848633
],
[
2.109166383743286
],
[
2.0526602268218994
],
[
2.1560521125793457
],
[
2.0103845596313477
],
[
2.1172633171081543
],
[
2.006103754043579
],
[
2.0769147872924805
],
[
2.068974733352661
],
... | [
[
0,
1,
1,
2,
2,
3,
3,
4,
4,
5,
4,
6,
6,
7,
7,
8,
8,
9,
9,
10,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
10,
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
],
[
0,
0,
0
],
[
0,
0,
0
],
[
3,
0,
1
],... | [
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
0,
1,
2,
2,
2,
2,
2,
2,
3,
4,
4,
4,
4,
4,
4,
0,
0,
0,
0,
0,
0,
5,
5,
5,
5,
5,
5,
5,
0
] | [
[
0,
0,
2,
2,
67,
67,
3,
3,
4,
71,
71,
5,
5,
6,
6,
7,
10,
9,
9,
11,
11,
12,
13,
14,
14,
70,
70,
15,
16,
17,
17,
18,
19,
40,
40,
20,
73,
21,
22,
23,
24,
... | [
[
2.1172633171081543
],
[
2.159181594848633
],
[
2.109166383743286
],
[
2.0526602268218994
],
[
2.1560521125793457
],
[
2.0103845596313477
],
[
2.1172633171081543
],
[
2.006103754043579
],
[
2.0769147872924805
],
[
2.068974733352661
],
... | O=c1c2cc(I)ccc2nc(Cc2ccccc2Nc2ccccc2)n1NC1=NNC(c2ccc(Cl)cc2)C1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.