69889658
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
15
8
8
8
8
8
8
7
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
6
8
8
8
9
9
9
10
10
11
11
12
12
13
13
13
14
14
14
15
15
16
16
17
18
18
19
20
21
23
4
5
6
7
16
17
15
32
18
37
38
17
19
20
14
30
31
20
21
19
23
22
23
22
35
36
15
16
24
17
25
18
26
27
28
29
21
33
22
34
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
14
9
15
16
24
3
1
15
3
14
17
25
3
1
16
2
14
18
26
1
1
17
2
8
15
27
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
-4.3298
-1.0243
0.7337
-3.4313
-3.4271
-5.5179
-4.787
1.1147
-2.3688
1.7579
3.2856
5.0976
4.6993
-1.5426
-0.2224
-2.1463
0.1938
-2.9593
2.4803
0.728
2.8594
4.2251
4.5812
-1.3353
-0.3448
-2.7574
0.7411
-2.34
-3.8147
-1.8842
-3.2286
0.8372
-0.3104
5.3083
5.6963
4.0503
-3.7364
-6.2586
-1.7329
0.7294
3.0996
-0.5548
-2.264
-0.9174
-2.7895
0.0847
3.2145
-1.9365
1.1221
-0.4228
-2.6593
2.6477
2.0815
1.4587
1.2172
0.4819
0.1037
-1.1615
-1.1585
-1.4069
0.763
3.4484
1.4899
1.7971
1.7806
0.0411
0.9876
3.9997
3.5869
3.6191
-1.4487
1.5276
-2.8152
-3.3954
-3.0392
-1.4184
0.0537
1.2552
-0.7646
0.708
-1.1785
-0.6802
1.0164
0.2693
-1.09
-0.417
0.6027
0.0678
-0.6841
-0.0359
-0.529
0.7119
0.6583
-0.1326
0.2653
-0.1478
-0.1632
-0.2574
0.4716
0.6873
-1.4438
1.5569
1.4239
-0.9199
-0.5896
-1.5222
-0.6895
0.0507
-0.2388
0.7238
-0.7446
-0.9277
-1.6938
-1.0834
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
042A6E7A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
13.5624
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
86.914
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11552529 35 18060416880925108635
11806522 49 18411982493954070912
12403259 226 18339922598525828784
12623949 98 17846233154138406182
12916754 54 18270685264381420200
13544653 18 18272091625605082435
14790565 3 17257932022813360288
15196674 1 18342458118871892498
15352361 1 18410856594506267987
17349148 13 17603310336520609834
17357779 13 18338502119401461597
17492 89 18339643326604187866
19141452 34 18340495456858318201
19591789 44 18341895143681794126
200 152 17558253342226095776
20261772 1 17917990615550290319
221490 88 18342459188909664210
22393880 68 18191584151590421110
23402539 116 18259982669314146122
23557571 272 18340207379920644501
23559900 14 18339916013855875296
2871803 45 18408880720233865467
350125 39 18271804666456444112
46194498 28 17751065024470443605
5104073 3 18201154339648397346
5283173 99 18115576059666481133
9709674 26 18054509106096287686
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
412.08
10.56
3.49
0.94
0.03
0.88
-0.01
-8.31
0.22
2.29
0.86
0.51
0.06
0.93
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
868.123
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
234.3
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
76
62
48
9
64
6
16
67
43
17
41
72
75
34
60
74
30
29
33
25
47
80
58
68
8
44
81
79
15
65
46
21
27
55
7
50
32
45
31
70
56
13
26
59
53
37
73
28
3
24
77
4
2
36
78
71
49
52
20
63
18
66
14
40
10
51
23
19
22
54
57
5
35
61
42
69
39
38
12
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
32
1 1.51
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.27
15 0.28
16 0.28
17 0.54
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.47
3 -0.68
30 0.36
31 0.36
32 0.4
33 0.15
34 0.15
35 0.4
36 0.4
37 0.5
38 0.5
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 0.05
9 -0.99
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
17
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
1 9 donor
3 11 12 23 cation
3 8 10 20 cation
3 8 11 19 cation
4 1 5 6 7 anion
5 2 14 15 16 17 rings
5 8 10 19 20 21 rings
6 11 12 19 21 22 23 rings
23
4
2
2
0
0
0
0
1
3