53393631
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
17
18
13
12
14
14
15
16
17
18
19
11
12
16
21
13
15
20
14
19
14
18
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
16
12
21
2
1
11
10
15
13
20
2
1
12
2
10
14
19
1
1
13
1
14
11
18
2
1
15
5
11
17
22
1
1
16
6
17
10
23
2
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
1.3138
1.0352
3.2
0.7509
-2.053
-2.5989
-3.9224
2.2364
1.8361
-0.6915
-0.565
0.7772
0.9318
1.4246
-1.9171
-1.919
-2.8584
1.591
1.4284
-0.6483
-1.0222
-2.1538
-1.7061
-3.5176
-2.7664
2.2114
-0.4703
-1.214
-2.4323
2.4147
0.0588
-0.4436
2.6562
0.5021
-0.6988
0.9564
-1.0909
-0.4451
-1.3694
1.1536
-0.1054
-0.0659
1.1489
-0.3433
0.1855
-1.9848
1.6069
-0.1964
0.5887
-1.8367
-1.2483
-2.5102
-1.0773
-0.9454
1.6316
2.7805
1.3598
-0.4967
0.4817
-0.6474
0.3247
-1.0121
0.3371
0.0918
0.2098
1.2605
0.7079
1.5275
-1.4948
1.2108
1.0667
-0.6608
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
032EB8DF00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
119.8104
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.201
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 17460893794745637966
10948715 1 17629487663778487568
12423570 1 8924499110143842292
12716301 132 18265329500002797433
13132413 78 18261962838548524558
13140716 1 18265340684250591259
14142880 1 16403017524524578328
144361 1 18267888213768261039
14817 1 13021279421978068886
15852999 172 17772724166175676711
16945 1 18268974458242046707
18981168 100 16414344748784322187
20511035 2 17972310712373867999
20559304 39 17822300071709166953
20600515 1 17902508182325095220
21501502 16 17986963031494641142
21524375 3 17842261855466828664
22112679 90 17895184455409530104
2334 1 17903927991017326135
23419403 2 16025875891943140895
2748010 2 18048029680053123343
5337951 7 17632307747704889643
7364860 26 18059868297505585864
81228 2 18127967727626246043
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
407.84
4.53
2.85
2.28
3.24
0.31
-0.22
0.28
-1.27
-0.02
0.48
-1.27
-0.03
0.22
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
803.748
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
241
Conformer
RMSD
7
2011.09.13
0.6
Diverse Conformer
ID List
6
2011.09.13
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.29
12 0.43
13 0.43
14 0.58
15 0.29
16 0.29
17 0.29
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
6
6
0
0
0
0
0
1
1