3082
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
16
16
15
8
8
8
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
5
6
7
7
7
8
8
8
10
10
10
11
11
11
12
12
12
3
8
3
4
5
10
11
9
9
12
15
9
13
14
16
17
18
19
20
21
22
23
24
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
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
0.0215
3.4148
2.012
2.3847
1.9442
-2.9018
-3.129
-0.9944
-2.4352
2.5605
1.6398
-4.5171
-0.8855
-0.6718
-2.6419
2.4564
1.8101
3.5622
0.8662
1.2768
2.5435
-4.5573
-5.0122
-5.0108
0.1939
-0.4721
-0.126
1.1262
-1.2963
1.5861
-0.7256
0.2305
0.4553
2.4285
-2.6332
-0.7672
-0.7079
1.0473
-1.6118
3.1527
2.645
2.5197
-2.6661
-3.1589
-3.1312
-0.9857
0.1859
-1.5687
-0.92
-1.5672
-0.2398
0.7438
0.9002
0.0486
-0.0309
0.5706
0.1762
0.2113
0.5382
-0.4311
1.1221
1.2231
0.0649
1.0231
-0.5526
-0.2158
-0.2326
1.4249
0.1784
-1.501
-0.2306
0.1234
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000C0A00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
8.0017
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12616999 72 17385450941940024447
12932764 1 18337399244682547093
14251717 144 18336260231934412786
17041 50 18129670673194538444
170605 34 18200874097132185864
177051 138 17917713500239249887
18186145 218 18341614789517220961
20339313 130 16916798348770232764
20645477 70 18273213114659763471
21524375 3 18055911241589640888
23526113 38 18197243432754854294
3248919 1 17167868556049521113
3286 77 18260819385078817866
58051976 100 18411419467382068469
58051976 378 18268705193825930765
581208 293 18335133241111164713
6333272 397 18264204901418375800
7364860 26 18411697664887489842
8030462 33 18260274027263799199
81539 233 18266170811092390612
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
235.91
7.18
2.21
1.11
6.89
0.12
-0.27
0.29
-1.56
-1.79
0.69
-0.9
0.21
-0.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
395.769
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
162.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
28
13
3
69
91
82
10
11
71
34
84
14
88
80
9
37
85
47
12
27
90
40
7
89
68
56
5
17
25
79
66
36
42
53
77
21
23
46
51
65
31
72
32
83
74
33
86
59
49
39
73
58
2
57
67
78
22
8
45
48
44
62
19
55
63
81
76
61
15
52
43
60
30
29
41
6
75
18
92
50
35
64
54
20
24
16
26
38
70
87
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.48
10 0.28
11 0.28
12 0.3
15 0.37
2 -0.68
3 1.47
4 -0.55
5 -0.55
6 -0.57
7 -0.73
8 0.29
9 0.57
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
2012.02.08
2
1 6 acceptor
1 7 donor
12
0
0
0
0
0
0
0
1
2