99228
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
8
7
7
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
5
5
7
7
8
8
9
9
9
10
10
10
11
11
12
12
13
6
6
9
10
5
6
15
14
7
8
11
16
12
17
18
19
20
21
22
23
13
24
13
25
14
2
1
1
1
1
1
1
3
2
1
1
1
2
1
1
1
1
1
1
1
2
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
23
24
25
-2.1778
-3.5713
-1.3443
5.3262
0.0324
-2.3309
0.9075
0.5241
-4.7368
-3.765
2.2807
1.8973
2.7756
4.1824
-1.6351
0.535
-0.0998
-5.5556
-5.0257
-4.5214
-4.6662
-3.8745
-2.9125
2.9527
2.2687
-1.5822
0.0975
0.5866
-0.3745
0.3874
-0.3956
1.4624
-0.8845
-0.7627
1.5017
1.2643
-1.0824
-0.0079
-0.2102
1.5477
2.459
-1.755
-0.3638
-0.7716
-1.7854
1.616
2.0821
1.8751
2.1118
-2.0784
-0.5559
0.2124
-0.3734
0.3296
-0.2286
-0.2584
-0.3701
0.0572
0.3735
0.5682
-0.2256
0.2018
0.0604
0.2089
-0.5248
-0.5929
0.2125
-0.2323
1.4284
0.0548
1.1782
-0.3525
1.1424
-0.3386
0.4319
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001839C00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
39.1365
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
11401426 45 18410851066840809176
12032990 46 18335138666240441566
12119455 92 15769772438259331004
12251169 10 18412545427001760647
12500047 106 17418085520725525543
13675066 3 18131350812734070544
13690532 89 18187362121618673034
13760787 5 17894911845572379342
14144814 61 18411702075977034865
14252887 29 18272377442867881046
15375462 189 18187075144461964786
18522853 276 18413107264284501617
19422 9 18336549425020128095
200 152 18342165692530281151
20279233 1 15123514734821180223
20671657 1 18044103564343256580
20871998 22 18339928091546270966
21267235 1 18409739473111638691
23402539 116 17989199352995349461
26918003 58 18260269668346767243
42 15 18408889546597192073
4463277 17 18409168805845707108
5104073 3 18409450318722893177
53655031 270 18410856534244662216
8809292 202 17967817201187099122
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
267.3
9.3
1.44
0.69
0.07
0.22
-0.01
-1.02
-1.85
0.54
0.04
0.12
0.02
-0.44
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
549.196
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
153.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
5
3
4
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
19
1 -0.57
10 0.3
11 -0.15
12 -0.15
13 0.07
14 0.48
15 0.37
16 0.15
17 0.15
2 -0.66
24 0.15
25 0.15
3 -0.55
4 -0.56
5 0.12
6 0.69
7 -0.15
8 -0.15
9 0.3
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
2012.05.21
4
1 1 acceptor
1 3 donor
1 4 acceptor
6 5 7 8 11 12 13 rings
14
0
0
0
0
0
0
0
1
2