23275328
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
2
3
4
5
6
7
8
9
10
10
10
10
11
11
11
12
12
13
13
15
15
16
16
16
18
12
13
14
14
15
17
17
18
19
11
12
15
20
13
16
21
14
18
14
19
17
22
17
23
24
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
1
2
10
11
12
15
20
3
1
11
10
13
16
21
3
1
12
1
10
14
18
3
1
13
2
11
14
19
3
1
15
5
10
17
22
3
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
-1.3078
-1.5249
-1.6879
-3.5177
1.7885
3.41
4.1004
-1.4417
-1.3778
0.5567
0.4867
-0.8757
-0.9654
-1.7607
1.9127
1.6814
2.7296
-1.0946
-1.1117
0.6443
0.6227
2.3951
1.4398
2.0169
-1.4058
2.3685
2.0349
0.3656
-2.3001
1.6689
-0.4559
-2.9349
-0.6206
0.101
1.1501
-0.5464
0.9956
0.7159
-0.6367
0.8408
0.3026
-1.278
-0.3655
0.6633
2.1565
-0.7403
0.0831
1.7337
2.4448
-1.5996
1.8753
0.4216
0.2588
0.9194
-0.9018
-0.4723
-2.9646
1.0337
-0.1334
0.9817
-0.6666
0.6592
0.8761
-1.0376
-0.0528
-0.3313
-1.3107
1.9751
0.2862
1.8542
-1.7901
-1.5766
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0163274000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
94.5561
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.24
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18339083692227635195
10948715 1 17917157108463603537
12173636 292 17989207027527108720
12403814 3 15430035495422347244
12423570 1 16266865184319336323
12592029 89 17701556016609427471
13024252 1 15936412251458792881
13140716 1 17823706467182343536
13299463 15 17899112069705099590
14142880 1 18116994592315880320
144361 1 17316741472409024926
14817 1 13175372261611792555
15309172 13 18340217271324954505
15852999 172 17388783549151982114
15881359 60 18193818371833756547
16945 1 18191560082203044509
18981168 100 15358536307632018686
20511035 2 17389651999949897672
20645476 183 17560526083898889520
21524375 3 17680970912590515396
22344851 12 9575300137229846937
2334 1 17536890127366087540
23419403 2 16821119710019720149
23557571 272 18125722529066024938
23559900 14 18202284728275929472
2748010 2 17605831409076952012
5845 1 12205869345446347695
598444 67 17536051964334684683
81228 2 18189055454844591041
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
407.84
4.75
2.55
2.23
4.22
0.71
0.53
-0.79
-0.05
-0.68
-0.07
-1.34
0.03
0.08
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
805.957
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
239.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
3
5
8
4
2
6
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.29
12 0.43
13 0.43
14 0.58
15 0.29
17 0.58
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.29
8 -0.14
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 10 11 15 16 17 rings
7 10 11 12 13 14 18 19 rings
19
5
0
5
0
0
0
0
1
1