5351166
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
7
7
7
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
5
5
6
6
7
7
7
8
9
10
10
10
11
11
11
13
12
3
10
11
4
14
8
8
13
9
13
12
22
23
9
12
15
16
17
18
19
20
21
2
1
1
1
1
1
2
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
4
-1
3
8
9
5
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
3.493
-3.0255
-1.9385
-0.7408
0.1014
2.2926
1.5598
0.2252
1.6429
-2.9984
-4.27
2.3298
1.3283
-1.9903
-3.0432
-2.0988
-3.8491
-4.4112
-5.13
-4.2961
1.6116
1.9334
0.6014
-1.1776
-0.585
0.3255
-0.2898
1.8694
1.2372
-2.2289
0.5234
0.1462
-1.037
0.1291
-1.1485
2.236
1.1293
-0.2051
-1.626
-1.6994
1.0046
-0.5366
0.4647
3.2792
-3.1714
-2.133
-0.4758
-0.2102
-0.4386
-0.3704
0.087
0.2889
0.2793
-0.1089
0.0272
1.1829
-0.4915
-0.0836
0.3139
0.1883
1.8966
1.3957
1.3815
0.1542
-0.3562
-1.5352
0.518
0.2405
0.5998
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0051A6FE00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
32.3999
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.864
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18131633382753492015
11471102 20 18411132554349156421
12346645 6 18272929466086800396
12932764 1 18199758101519888469
14251717 144 18340480149125188247
14252887 29 18060424581991718734
15219456 202 18261675977709165779
15442244 35 18270401573180849505
161256 15 18411412900002896596
20201158 50 18334013865370823939
20279233 1 18114459054520369899
20645477 70 18343015601706544751
20708731 107 18262244429357678268
20715346 28 18114463482726506587
20871998 184 17699559256654642422
20871998 22 18129667374770210550
2748010 2 18268696243530986380
581208 293 18339916133887683789
7364860 26 18272647999821512360
81228 2 17908142071141668656
8809292 202 18186806876541428723
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
231.78
6.06
2.04
0.77
5.52
0.28
-0.13
-1.83
0.43
-1.71
-0.3
0.42
-0.11
0.59
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.389
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
137.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
2
10
7
16
12
20
8
21
15
11
14
19
18
17
22
5
9
13
6
3
1
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.57
10 0.27
11 0.27
12 0.63
13 0.6
14 0.36
2 -0.54
21 0.06
22 0.37
23 0.37
3 -0.31
4 -0.5
5 -0.66
6 -0.66
7 -0.8
8 0.66
9 0.45
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 6 acceptor
1 7 donor
3 4 5 8 cation
3 5 6 13 cation
5 5 6 8 9 13 rings
13
0
0
0
1
1
0
0
1
9