985
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
39
40
41
42
43
44
45
46
47
48
49
50
8
8
6
6
6
6
6
6
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
17
17
18
50
18
4
5
19
20
6
21
22
7
23
24
8
25
26
9
27
28
10
29
30
11
31
32
12
33
34
13
35
36
14
37
38
15
39
40
16
41
42
17
43
44
18
45
46
47
48
49
1
1
2
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
1
1
1
1
1
1
1
1
1
1
1
1
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
39
40
41
42
43
44
45
46
47
48
49
50
-9.5605
-8.5332
1.77
0.5235
3.0463
-0.7911
4.2949
-2.0721
5.605
-3.3539
6.893
-4.5986
8.1645
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9.4506
-7.173
10.7192
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1.7548
1.7587
0.536
0.5519
3.0499
3.0675
-0.8365
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4.2759
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5.5908
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000003D900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
0.1548
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.355
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
14123256 10 18410573980856483846
14251764 18 17313099740048573361
14251764 46 18410573985156732386
14251920 1 18410855455833194499
15510794 2 18410859854587223966
16120349 18 17676772058995734188
21362267 2 17895746418001704876
21362267 20 18412261765603418667
21362267 313 17968930869665210960
22224240 67 17603585239933789043
232437 2 18409729560654108706
23521765 1 18341894090834051073
23581129 1 18409449184756249284
246663 6 17632860827834001225
33684 2 18410855455838469248
67123 10 18410573989451693188
8209 1 18410575084663085409
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
358.69
40.32
0.87
0.61
13.19
0.07
0
0.29
1.33
-0.63
0
0.1
0
0.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
649.356
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
229.5
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
7
35
17
42
14
3
43
10
34
2
11
32
41
13
6
38
12
20
29
31
44
16
9
36
30
18
4
27
37
39
21
15
22
28
23
8
5
40
25
19
26
24
33
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
5
1 -0.65
16 0.06
18 0.66
2 -0.57
50 0.5
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
3 1 2 18 anion
18
0
0
0
0
0
0
0
1
1