242184
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
17
8
8
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
5
6
6
7
8
8
9
10
11
12
12
13
13
13
12
6
13
9
22
11
7
8
11
7
9
14
10
15
10
16
12
17
18
19
20
21
1
1
1
1
1
2
2
1
1
1
2
1
2
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
4.5325
-2.2982
-3.3908
2.9217
0.7254
-1.4929
-0.1094
0.1767
-2.0413
-1.2066
2.1677
2.758
-2.7429
0.28
0.8051
-1.6209
2.4766
2.4157
-1.8901
-3.3279
-3.3803
-3.5869
1.1252
1.5733
-0.9644
-1.2345
-0.4362
0.4912
0.6644
-1.7098
-0.7825
-1.883
-0.2556
1.1489
2.2629
1.6709
-2.5834
-2.8807
1.559
1.7949
2.6669
1.597
3.0936
-1.9092
-0.0603
-0.4283
-0.1299
0.2218
-0.0009
-0.2386
-0.1949
0.1493
-0.0885
0.1055
0.0464
-0.12
0.7384
-0.3153
0.3018
0.2239
-1.0931
0.6924
1.2931
1.3807
0.4232
-0.0072
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0003B20800000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
43.5258
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18412823620861087248
12346645 44 18410013217057253584
12390115 104 18199771200695972321
12491281 212 18336272275233863488
12932764 1 17459186287853317102
13024252 1 12180109999979062263
13380535 21 18339371751046234606
13380535 76 18195241127348709231
13839132 238 18342746178059744484
14144814 61 18334573547117461224
14325111 11 18409728439514455796
14614273 12 18114170922175467799
15219456 202 18201165377556033478
15442244 35 18337105645298029058
15775835 57 18335425634106030712
16945 1 18338796852499252386
1741750 31 18342177752381931104
18186145 218 18339645521247430660
20510252 161 18342741827358145889
20653085 51 18340778022144473826
20671657 1 18050857610710994302
20871998 184 18271249446779900727
21501502 16 18410571756327350522
21524375 3 18268986480135180365
2334 1 18409446981485518772
23402539 116 18340759463791345591
23557571 272 18196663001641193782
23559900 14 18200312101368568030
2748010 2 18336830796864960583
6333449 129 18410290328373747140
7364860 26 18411698760584477410
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
251.8
6.21
2.18
0.67
5.26
0.34
0.03
2.49
0.08
-1.31
0.29
-0.1
0.11
-0.35
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
512.713
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
148.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
18
20
13
8
23
3
21
2
16
11
5
19
22
15
6
12
4
9
7
17
14
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.29
10 -0.15
11 0.42
12 0.35
13 0.28
14 0.15
15 0.15
16 0.15
2 -0.36
22 0.45
3 -0.53
4 -0.57
5 0.09
6 0.08
7 -0.15
8 -0.15
9 0.08
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
4
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings
13
0
0
0
0
0
0
0
1
9