95593
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
3
4
4
5
5
5
6
6
7
7
8
9
9
10
10
11
8
3
5
8
12
4
13
14
6
7
15
16
17
9
18
10
19
20
11
21
11
22
23
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
2
1
1
1
1
2
3
5
8
12
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
-4.1805
-1.7827
-0.7992
0.6507
-2.0155
1.2864
1.3231
-3.0887
2.627
2.6636
3.3157
-1.4133
-0.9555
-1.008
-2.3739
-1.0984
-2.7691
0.7612
0.8236
-3.01
3.135
3.1997
4.3595
-0.1706
-0.0205
-0.2616
-0.15
1.4645
1.0795
-1.2789
-0.7242
1.1825
-1.1757
0.055
-0.4922
-1.2603
0.4293
1.9834
1.9559
1.603
1.9633
-2.2413
-1.8162
2.1406
-2.0535
0.1354
-0.0509
0.3593
-0.7978
-0.3962
0.6311
-0.4768
0.0463
0.0312
-0.1056
0.4177
0.3418
1.2787
-1.2296
-1.6262
-0.2648
0.9688
1.4144
-0.8273
0.1114
-0.1134
-0.1657
0.7666
0.6309
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001756900000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
23.2463
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18040154037082123852
11062470 55 17240480325412024711
12162725 195 18412266112240710089
12251169 10 18410288116718803714
12932764 1 17968665895404003981
14144814 61 18410857637755708739
14325111 11 18410856559650371573
15375462 478 18343861099961703924
15775835 57 17988362666957896808
200 152 18341882001033947615
20201158 50 18040716965312983859
20279233 1 16153429454133810632
20281407 28 16660365857130309562
20528008 55 18334292093541909411
20559304 39 18343022190075561080
20645477 70 18334570214276210783
20653091 64 18334296435864524624
20711985 344 15430866593142826340
20871998 22 18195525883849615854
21501925 9 18336256877802409570
23402539 116 17917982880656698325
3248919 1 17240777176166024101
57812782 119 18040149630429808331
581208 293 18186799214229913198
81228 2 15503210064514917277
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
220.51
6.08
1.39
0.78
3.39
0.18
0.02
-0.35
-0.74
-0.41
-0.11
0.01
0.04
-0.39
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
446.752
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
128.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
10
2
7
3
11
5
8
6
4
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.57
10 -0.15
11 -0.15
18 0.15
19 0.15
2 0.06
20 0.06
21 0.15
22 0.15
23 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.45
9 -0.15
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
3
1 1 acceptor
1 5 hydrophobe
6 4 6 7 9 10 11 rings
11
1
0
1
0
0
0
0
1
2