1988
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
17
8
8
7
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
2
2
3
4
4
4
5
5
6
6
7
7
8
8
8
9
9
10
10
11
11
12
13
13
13
14
15
15
15
16
16
17
17
17
18
18
18
16
9
17
14
5
9
14
6
7
8
10
11
13
15
19
20
21
22
12
23
12
24
25
26
27
28
16
29
30
31
32
33
18
34
35
36
37
38
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
1
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
25
26
27
28
29
30
31
32
33
34
35
36
37
38
-0.2175
-2.5767
-1.8706
-0.4325
0.8496
1.8961
0.9491
1.774
-1.3961
3.1302
2.1832
3.2737
-0.2003
-0.7723
1.3709
0.3449
-3.5407
-4.7651
2.7335
1.0625
-1.6468
-0.9574
3.9885
2.3123
4.2344
-0.9293
-0.6923
0.1269
0.4049
1.3004
2.1129
0.6808
1.1824
-3.1206
-3.8176
-5.5296
-5.1903
-4.5014
-4.1065
0.7193
-2.1033
-0.2495
0.2866
0.2092
0.8439
-0.4016
0.6935
0.7258
1.3607
1.3016
0.922
-1.6013
0.62
-2.4509
1.625
1.6053
-0.8513
-1.2332
0.3137
1.695
0.689
1.8142
1.7048
1.662
-0.0488
1.2249
1.0817
0.1366
1.4225
-2.0472
-2.525
2.6366
1.3271
2.2937
0.5973
1.8887
0.8848
-0.0641
-0.2605
-0.2633
0.1468
-0.7349
1.3952
-2.0934
-0.8628
-0.3402
1.7899
0.9221
2.3472
-0.0111
-3.1519
0.5727
-0.5832
0.3068
-2.381
-2.1057
-1.8593
-0.934
-1.0061
2.7691
1.2291
2.0028
2.4608
3.3482
-2.9351
-4.1316
-3.2263
1.5298
-0.1226
-0.6105
-1.6005
-0.0643
0.3551
1.3311
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000007C400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
65.3817
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.299
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10064457 181 18408316674900383275
11582403 64 16911668078727609856
12423570 1 15762415842091288858
12532896 13 18411975892826700587
12716301 132 18267573775007361275
13132413 78 17335321754482206616
13294875 104 18128236922721342947
13464514 151 17917991646352847761
13898156 1 17315346175115848414
14004458 79 17830189252042796895
14817 1 17978776136881780006
15852999 172 18342745126098744494
16945 1 17975963577758893594
17357990 137 17531253880306124284
18186145 218 18201727202186071797
20600515 1 17181332290854160767
22112679 90 17314219145806550628
23419403 2 17485686850065402807
23493267 7 18198332047939915128
23526113 38 17846786186737397021
23557571 272 17541380575940552894
23559900 14 18344148086462649646
25 1 17846492630091964521
2748010 2 17058650905162059656
276578 36 18336822001019871129
298252 57 17460911494595859636
427121 178 18411700959269700689
6442390 28 18410578422475446235
68419 9 17460886347462224830
6992083 37 17459729579820636910
81228 2 18049993699936356955
9999458 23 18337381630852731252
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
355.58
5.28
3.07
2.28
5.86
5.16
-1.01
-4.8
-0.03
1.18
1.11
-1.68
-0.93
0.43
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
708.606
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
212.9
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
42
43
38
27
2
34
32
17
24
9
23
29
40
48
18
44
36
31
7
33
25
35
19
45
41
46
37
8
15
22
4
47
12
11
28
3
30
21
39
13
14
6
5
10
20
26
16
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
19
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 0.57
16 0.35
17 0.28
2 -0.56
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.48
5 0.12
6 -0.14
7 -0.14
8 0.14
9 0.58
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
6 5 6 7 10 11 12 rings
18
0
0
0
0
0
0
0
1
1