376012
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
8
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
2
2
2
3
3
3
3
4
4
4
5
5
5
6
6
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
6
12
26
4
5
9
10
7
8
13
6
11
14
7
15
16
17
12
18
19
20
21
22
23
24
25
27
28
29
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
4
3
7
8
13
3
1
5
3
6
11
14
3
1
6
2
5
7
15
3
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
2.911
1.4336
-1.2963
-0.2929
-1.0401
0.1595
-0.0834
1.0915
-2.7423
-1.1528
-0.8797
1.8919
-0.7106
-1.8975
0.1911
-0.978
0.7613
1.0097
1.6926
-2.9442
-2.9283
-3.4719
-0.1854
-1.2588
-1.9268
1.9535
-1.7903
-0.703
-0.0427
-0.082
0.9138
-0.3726
-1.2672
1.0688
0.901
-0.4823
-1.4322
-0.7964
-0.5076
2.199
-0.1423
-2.2605
1.3484
1.6828
-0.4988
-0.8535
-1.8839
-2.1177
-1.8195
-0.7649
-0.1347
-0.1515
-1.5538
0.0651
1.7855
2.3135
3.1484
2.0371
-0.9523
0.498
-0.3139
0.4955
0.2502
1.2077
1.7952
-0.1549
0.0379
-1.8373
-0.7612
-0.2649
0.6953
0.8802
1.9726
2.4274
2.3857
-1.1484
0.4564
-0.2995
1.1168
-0.4428
-2.2024
-2.1465
-2.3607
0.4674
-1.3581
-0.244
-1.4465
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0005BCCC00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
42.6252
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10353120 184 18261385685090912293
10702982 57 17684925804407224565
12423570 1 10353015686306075706
12897270 3 18409446985743614886
13024252 1 17895779351345549310
13299463 15 18342178843139873052
137420 1 13252513288757268403
14128692 85 17346034601066619574
16945 1 18131077030096677635
20653085 51 17972334914419486180
21922407 69 16951395521282926305
23419403 2 11219354828315290401
241688 4 18410009944403229769
2748010 2 18051408771010849610
369184 2 18340497685719101442
430814 3 17609496025371394588
5084963 1 18341905060417888912
528886 8 18339920514844145979
54276843 12 17275116023755191099
68250623 7 18122357769807724851
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
236.1
2.76
1.68
1.47
0.64
0.67
0.02
-0.4
-0.87
-0.4
-0.1
-0.07
-0.09
0.11
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
492.194
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
136.5
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2012.02.08
1
4
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
6
1 -0.57
12 0.57
2 -0.73
26 0.37
6 0.3
8 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 1 acceptor
1 2 donor
3 3 9 10 hydrophobe
8 2 3 4 5 6 7 8 12 rings
12
3
0
3
0
0
0
0
1
2