9142
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
6
6
6
6
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
2
2
2
3
3
4
4
5
6
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
18
19
20
3
4
7
5
6
8
5
9
6
10
11
12
13
14
15
16
17
21
18
22
19
23
20
24
17
25
18
26
19
27
20
28
29
30
31
32
1
1
2
1
1
2
1
2
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
2
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
-1.419
1.419
-0.716
-0.716
0.7159
0.716
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2.8491
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1.491
1.4911
-3.5596
-3.5595
3.5596
3.5596
-2.8839
-2.8837
2.8837
2.8838
-1.025
-1.0249
1.0249
1.025
-4.6474
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4.6475
4.6476
-3.4363
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3.436
3.4361
0
0
-1.234
1.234
-1.234
1.2339
0
0
-2.4216
2.4215
-2.4216
2.4215
-1.2015
1.2018
-1.2016
1.2016
-2.4086
2.4086
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2.4085
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3.4031
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3.4031
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3.3435
0
0
0.0001
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0
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0
0.0003
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0.0006
0.0001
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0.0004
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0
0
0.0005
-0.0001
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0.0001
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000023B600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
79.3565
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.52
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 15816782797324791431
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15442244 35 18338515244594833458
15536298 74 18342457041135606020
16945 1 18410856563934756870
17492 89 18410011048115561267
193761 8 18410856563934756871
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20905425 154 18341900743817618118
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21501502 16 18410575088958046212
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23558518 356 18260832622088766553
23559900 14 18341607097388978024
238 59 17105053267945267613
2748010 2 18050567644562645533
335352 9 18266741277074653630
350125 39 18410017636568058041
43471831 8 18264765648248532266
5104073 3 18410856559639790544
589210 1 18410575084663078912
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9981440 41 18046624779339888456
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
411.59
6.37
3.54
0.62
0
0
0
0
0
0
0
0
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
969.661
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
184.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
6 1 2 3 4 5 6 rings
6 1 3 7 9 13 17 rings
6 1 4 7 10 14 18 rings
6 2 5 8 11 15 19 rings
6 2 6 8 12 16 20 rings
20
0
0
0
0
0
0
0
1
1