11769129
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
8
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
7
7
7
8
9
9
10
10
11
11
12
12
8
10
7
20
8
21
9
22
11
23
12
24
8
9
13
11
10
14
12
15
16
17
18
19
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
2
8
9
13
1
1
8
1
3
7
11
3
1
9
4
10
7
14
2
1
10
1
12
9
15
2
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
0.393
-0.667
-1.3439
0.5886
-3.1482
3.0552
-0.6742
-0.8994
0.7139
1.4056
-1.894
2.4704
-1.4371
1.2682
1.8429
-2.0179
-1.5773
3.256
2.0419
-0.042
-0.98
0.125
-3.4115
3.7334
0.8345
-0.1979
-0.4298
-2.4048
0.7478
1.5812
-0.7881
0.2497
-1.3167
-0.1461
1.3474
0.5228
-1.5738
-1.6715
-0.4495
2.045
1.9346
-0.1885
0.9544
0.5456
-1.3304
-3.1225
0.2504
1.9869
-0.631
1.9836
-1.5865
-0.5436
0.2119
-0.2184
0.6896
-0.41
0.369
-0.333
-0.0543
0.5227
0.6804
1.2437
-1.2918
-0.8902
0.8131
0.7958
1.432
1.9795
-1.5932
-0.0791
-0.5813
0.3482
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00B3952900000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
31.9739
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.956
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 16661223459357761169
12423570 1 14902600661095057770
13024252 1 15648437043756673394
15775835 57 18202282515513521984
16945 1 18122903131648425367
19837323 101 18341330110273179496
20653085 51 18131077055903592876
21028194 46 18259985950838276924
21040471 1 18186811257207344030
23211744 25 17630300134035795115
23211744 41 17749942272004611861
23235685 24 18187082853817575508
29004967 10 17906167348147426003
369184 2 18261948669451492752
5084963 1 17989208178789009132
528886 8 18340195353980242265
68250623 7 18124602976946720329
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
211.74
3.4
1.68
1.18
0.21
0.55
-0.24
-2.09
-0.12
0.59
0.22
-0.35
0.23
0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
426.229
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
125
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
3
9
7
1
8
6
2
4
5
10
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.56
10 0.28
11 0.28
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.56
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
5 1 7 8 9 10 rings
12
4
3
1
0
0
0
0
1
1