23079576
1
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9
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11
12
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8
8
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
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
10
10
10
11
11
11
12
12
12
9
9
4
6
8
9
5
13
14
7
15
16
10
17
18
11
12
19
20
21
22
23
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25
26
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30
31
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
3
4
6
8
9
3
1
2
5
10
1
2
3
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5
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11
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-1.4678
-1.7334
-1.0113
0.4082
1.5141
-1.9904
2.9145
-1.0125
-1.4466
-3.4605
3.3435
3.9423
0.3912
0.6667
1.2801
1.5492
-1.6881
-1.9128
2.898
-0.6713
-0.3668
-2.0112
-3.8321
-3.6319
-4.0662
3.2611
2.7384
4.3848
4.0138
4.9357
3.6697
1.4202
1.8093
-0.3678
-0.581
0.3
-1.3085
-0.0088
-0.6824
1.0987
-1.1755
-1.4542
0.9502
-0.4159
-1.6369
1.3551
0.1686
-2.3512
-1.141
0.157
-1.7063
-0.0039
-0.5795
-0.1585
-1.4555
-1.8453
-1.7119
-2.1615
-1.6089
0.8229
0.7776
1.9913
1.3473
-0.8817
-0.1812
0.419
-0.1857
0.5736
0.381
-1.684
0.1236
0.1879
0.1251
-0.2249
1.5044
0.2769
-0.0005
-1.2724
0.4092
1.656
1.4657
-1.872
-2.2503
-2.1209
0.3419
-0.855
0.8078
-0.9361
0.6997
0.429
-1.3105
0.2028
-0.0223
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
01602A9800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
25.6711
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.619
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12932764 1 17632006529338564706
13024252 1 18187359939537942327
13296908 3 18201722821567128806
14144814 61 18334856113189970922
14325111 11 18335701620356915898
14993402 34 17631728400167868615
15310529 11 18342738529007975966
15775835 57 18336833004784346000
19837323 101 17202769172433866241
20279233 1 13984659265831979688
20653085 51 18190737540252858188
20871998 184 18202567276050153775
21524375 3 17698442126813010017
23402539 116 18337663226004468142
25610 137 18261677089810432674
3248919 1 18335406959957310994
3250762 1 17413056213344175575
369184 2 18334574629164376690
45790113 50 18410015437856279414
5084963 1 18408324380208511568
74978 22 18189046496033454250
8030462 33 18343012303303347862
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
235.22
5.97
1.65
1.08
4.54
0.31
-0.27
-0.93
0.36
-0.48
0.07
-0.52
0.07
-0.08
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
440.583
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
147.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
25
41
5
45
13
38
26
29
32
18
10
19
33
44
43
20
36
22
31
30
40
28
23
37
9
27
15
24
2
12
14
17
39
3
16
7
4
8
6
42
11
35
34
21
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
4
1 -0.9
2 -0.9
3 -0.11
9 0.91
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 7 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe
12
1
0
1
0
0
0
0
1
1