51382054
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
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
26
27
28
29
30
31
32
1.346
1.9327
1.2385
-0.2429
-1.2785
1.5742
-2.7508
2.1672
1.5429
1.3401
-3.1513
-3.7183
-0.411
-0.4218
-1.0953
-1.1455
1.0148
2.6317
-2.8586
1.9819
3.2213
2.0212
0.2903
1.9537
1.6095
-2.9818
-2.5863
-4.2125
-3.6771
-4.7488
-3.4704
1.5498
-2.2654
-1.1786
0.1683
0.1874
0.1649
1.3656
0.2532
0.2213
-1.1346
2.758
-0.903
0.3628
-0.6822
1.0687
1.009
-0.7456
1.2799
1.3023
1.1782
1.1086
0.2255
-0.6509
2.9162
2.9407
3.5144
-1.869
-0.8874
-0.8402
-0.5342
0.4877
1.2259
-3.0725
0.2836
-1.603
0.3247
0.7978
-0.3387
-0.6156
0.1131
1.5561
-0.4413
-0.0407
1.0293
-1.0655
1.4446
1.4259
-1.0125
-0.9359
-1.5553
-0.9082
0.6957
2.1696
1.2559
2.2037
0.2209
0.8454
-0.7856
0.542
1.966
1.2937
-1.6924
-0.7168
-1.6921
-0.2353
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
0310072600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
21.2076
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.591
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10219947 1 18339347630910944096
107287 299 18194134120770834721
12326174 3 18259984885786465088
12725867 57 18265886974052166772
12932741 1 18113902667382393869
12932764 1 17530689814220335921
14648413 74 18334576841368277497
16945 1 18411138047622825441
20201158 50 18334850602525423067
20279233 1 18334007285913254731
20339313 130 18199767880696275605
20645477 70 18343864416409822759
20653091 64 18200888278881829090
20708731 107 18269853019598692444
20711985 344 17621330034713714854
21524375 3 17613163279013165732
230 275 18343580767504192929
23552423 10 18342179955689337945
3248919 1 18412823599396605617
6049 1 18114192934262823393
8030462 33 17561088020667433409
81228 2 17691409607412648544
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
235.22
4.97
2.04
1.29
5.76
0.54
0
0.07
0.21
-1.7
0.22
-0.26
-0.25
0.63
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
438.185
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
148.5
Conformer
RMSD
7
2010.09.21
0.6
Diverse Conformer
ID List
6
2012.02.08
1
23
26
5
24
18
17
25
16
6
9
19
3
10
22
7
20
21
8
15
2
11
12
14
4
13
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
1
0
0
0
0
0
1
1