74792
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
35
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
6
6
7
7
7
8
8
8
9
9
10
10
11
5
3
7
8
4
12
13
5
6
9
10
20
14
15
16
17
18
19
11
21
11
22
23
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
2
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
0.2417
-2.1922
-1.2817
0.1533
0.9339
0.6893
-2.059
-3.5732
2.2633
2.0187
2.8058
-1.4276
-1.5245
-1.1175
-2.1704
-2.8351
-4.2517
-3.9078
-3.6823
0.0995
2.8922
2.4423
3.8412
2.7685
-0.0432
0.1206
-0.0628
1.0061
-1.3453
-1.382
0.2001
0.7909
-1.5605
-0.4925
1.0947
-0.601
-1.5086
-2.177
-1.542
0.1299
-0.5109
1.2142
-2.1888
1.6106
-2.559
-0.6601
0.113
0.3077
-0.8251
-0.4234
0.0053
-0.4924
0.881
-0.1072
0.3687
-0.1291
0.3015
-1.3057
-1.6198
1.4238
0.1347
1.6402
0.7503
-0.8712
-0.5077
-0.8406
0.7065
-0.185
0.5835
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001242800000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
32.7139
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10130415 120 18334290937884444617
10219947 1 18342737420589740150
12382932 28 18409728469320822786
12423570 1 17630310948942905238
12696612 119 18339929340885751749
14648413 74 18263081192182386937
15775835 57 17417808495419102113
161256 15 18129383709444373524
16945 1 18411698832875734852
17841504 4 18336829817760025697
17990270 104 18336266859084924339
193761 8 17547004595244072444
20201158 50 18335419045541783227
20711985 344 17837233492397703628
20871998 22 18056765321421566622
21130352 189 18410852144608854477
21501502 16 18190463955315576119
2748010 2 17912070656605560518
29004967 10 18410292501827548490
5084963 1 17700695326611427415
81228 2 18049732818974493824
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
227.34
4.31
2.24
0.82
2.49
1.54
-0.01
-1.02
-0.54
-0.63
-0.16
0.17
-0.1
0.35
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
446.966
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
141.1
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
10
4
2
5
3
8
6
7
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.11
10 -0.15
11 -0.15
2 -0.81
20 0.15
21 0.15
22 0.15
23 0.15
3 0.41
4 -0.14
5 0.11
6 -0.15
7 0.27
8 0.27
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
3
1 1 hydrophobe
1 2 cation
6 4 5 6 9 10 11 rings
11
0
0
0
0
0
0
0
1
1