62817
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
8
8
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
1
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
10
10
10
11
11
11
12
12
12
9
32
9
4
6
8
9
5
13
14
7
15
16
10
17
18
11
12
19
20
21
22
23
24
25
26
27
28
29
30
31
1
1
2
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
1
1
1
3
4
6
8
9
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
25
26
27
28
29
30
31
32
-1.3496
-1.9422
-1.24
0.2432
1.2747
-1.5782
2.7486
-2.1642
-1.5482
-1.2951
3.1346
3.7162
0.4115
0.4252
1.0897
1.1395
-2.6441
-1.0446
2.8688
-1.9832
-3.2194
-2.0094
-1.8668
-1.5825
-0.2326
2.5795
4.1993
2.9422
3.4769
3.6647
4.7484
-1.5559
2.2617
1.1763
-0.1719
-0.1906
-0.1661
-1.3686
-0.2537
-0.2265
1.1315
-2.7601
0.8675
-0.2996
0.6797
-1.0714
-1.0057
0.7481
-1.3245
-1.2643
-1.2008
-1.1197
-0.2213
0.6403
-2.9586
-3.5166
-2.9021
0.7976
0.8139
1.8511
-1.1364
0.6241
-0.4287
3.0692
0.288
-1.5975
0.3264
0.7943
-0.346
-0.6138
0.1007
1.5611
-0.4373
-0.0591
1.0654
-1.0822
1.4402
1.4222
-1.0249
-0.9373
-0.8778
-1.5667
0.6439
2.167
1.2649
2.2139
0.8513
-0.7972
0.1566
2.0055
1.318
0.624
-1.7467
-1.6683
-0.7399
-0.2293
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000F56100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
21.2017
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.592
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12138202 97 18335412431276206518
12716758 59 18341326708775203714
12932741 1 18131348622680557702
12932764 1 18409451392944576058
13024252 1 16226050011289675459
16945 1 18410292527460195738
18534176 82 18342170081285335030
19837323 101 18268709407405243073
20645477 56 18411420588105048208
20653085 51 17488738952557758897
20871998 184 18261688016381358939
21524375 3 17754723936600131117
23557571 272 18269267031836509728
3248919 1 17489863847948318730
369184 2 18272087197214283826
8030462 33 17603860126778677658
81228 2 18337107989891360299
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
235.22
4.95
2.03
1.3
5.72
0.56
-0.01
0
0.22
-1.71
0.23
-0.23
-0.25
0.6
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
438.214
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
148.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
16
7
13
15
8
10
3
2
5
6
9
12
14
11
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
5
1 -0.65
2 -0.57
3 0.06
32 0.5
9 0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 7 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe
12
1
0
1
0
0
0
0
1
1