65013
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
8
8
8
7
7
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
1
1
1
1
1
1
1
1
1
2
3
4
4
4
5
5
5
6
6
6
7
7
7
8
9
9
9
11
11
11
12
12
12
14
14
15
15
16
16
17
17
18
18
18
19
19
20
20
21
22
22
22
14
18
10
13
8
13
14
10
13
34
7
8
10
11
12
23
9
15
24
25
26
27
28
29
30
31
32
33
16
17
19
35
20
36
22
37
38
21
39
21
40
41
42
43
44
1
1
2
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
2
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
-2.1376
-1.3269
-3.122
-1.3029
-2.1969
-0.2979
0.7158
-0.3504
0.6043
-1.3029
0.0211
1.5227
-2.2636
-1.2951
1.8507
2.0095
2.8427
-2.2008
3.1703
4.0034
4.1672
-3.1107
1.4397
0.8853
0.1346
0.77
-0.6697
-0.5275
2.3846
0.9675
1.9172
-1.7193
-0.2924
-2.8862
1.278
2.7235
-1.1975
-2.5939
3.2982
4.7796
5.0708
-3.1818
-4.1155
-2.738
-2.2786
3.7261
-0.129
-0.3115
1.7783
1.6847
2.484
0.3365
-0.5445
2.4996
3.3065
3.3753
0.3954
-1.7741
-0.8391
-0.3128
-1.6378
-3.6981
-0.5874
-1.9124
-1.3871
-4.1739
1.8381
-0.0635
-1.4737
3.7033
2.6925
4.1729
3.7884
4.2333
2.8112
-2.0721
-2.2075
2.3128
0.3091
-2.0514
-4.1158
-4.0326
-0.1802
-2.5352
-1.6013
-5.2651
-3.755
-3.8374
-0.4932
0.253
1.9233
0.4671
1.0888
-0.4177
-1.1909
-0.3344
-1.1114
0.3264
-2.2688
-0.2541
1.2091
0.532
-0.3353
0.9434
-0.8972
-0.4642
1.6666
-0.1739
1.1079
-1.5766
-1.6937
-2.056
-1.4515
-2.9652
-2.8579
-1.8904
-0.7921
0.1343
0.598
1.4991
0.4989
1.6104
1.446
-1.8949
-0.6045
0.5024
2.6654
-0.6087
1.6711
-1.584
-1.4587
-2.5498
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000FDF500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
59.6411
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.522
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11265709 11 18268707388739420015
11578080 2 17167863075587155188
12553582 1 18335714857230467894
13004483 165 18269250495828032158
13083527 12 18050548936028190450
13140716 1 18337964488022066779
13294875 104 16472041844990880483
133893 2 17753612643670885524
13681431 1 18046336702476281806
16945 1 18342462504059862440
19049666 15 17187286764851802758
20028762 73 18199188387446890517
20600515 1 18343301461449010845
21033648 29 17914893141018320504
21421861 104 17906468958242323467
21452121 199 18124020493102767954
22112679 90 18338531840158736467
22393880 68 16615885449679985479
23419403 2 17476026613949868175
23598288 3 17751637637937087542
257057 1 18268140045070877947
2748010 2 17834416526591086871
350125 39 16315570796119049056
394222 165 16817403897351301153
404807 78 15161195354905004806
5265222 85 17690587203461183366
6442390 28 17910111313419901305
81228 2 18410283688359867994
90316 7 17534357638734386244
9925002 15 18339934804184359685
9981440 41 17255932617263826312
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
425.18
5.52
5.33
1.68
0.46
2.1
0.1
-7.26
-0.72
0.81
1.91
0.3
0.39
-2.41
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
888.551
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
239.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2010.05.05
1
12
7
4
13
3
8
9
11
5
2
10
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
25
1 -0.56
10 0.62
13 0.69
14 0.58
15 -0.14
16 -0.15
17 -0.15
18 0.28
19 -0.15
2 -0.57
20 -0.15
21 -0.15
3 -0.57
34 0.37
35 0.15
36 0.15
39 0.15
4 -0.47
40 0.15
41 0.15
5 -0.49
6 -0.12
7 0.14
8 -0.03
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 11 12 hydrophobe
6 15 16 17 19 20 21 rings
6 4 5 6 8 10 13 rings
22
0
0
0
0
0
0
0
1
3