4806600
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
33
34
35
36
37
38
39
16
9
8
8
8
8
7
6
6
6
6
6
6
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
2
5
5
6
7
7
8
8
9
9
10
10
11
11
12
12
13
14
14
15
15
15
16
16
17
17
17
18
18
19
19
20
20
20
22
23
3
4
7
8
22
21
39
21
14
25
9
11
10
15
13
17
12
24
13
21
26
16
18
27
28
29
19
20
30
31
32
22
33
23
34
35
36
37
23
38
2
2
1
1
1
1
1
2
1
1
2
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
2
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
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
0.3237
4.9079
0.9508
-0.1612
-1.6107
-3.4317
1.3729
-1.021
-1.8695
-2.9336
-1.2365
-2.3005
-3.149
2.165
-1.6454
1.8712
-3.8571
3.1642
2.6293
0.7789
-2.5248
3.9223
3.6548
-0.5682
1.2718
-3.9783
-0.6028
-2.0941
-2.0996
-4.2762
-4.7085
-3.3375
3.3975
2.4305
-0.1585
1.0187
0.6334
4.2449
-1.7709
1.5353
-1.3346
0.5551
2.7917
-3.2103
-3.326
1.8488
0.7653
1.4869
0.8456
-0.5975
-1.2388
-0.5173
0.6956
2.9488
0.1489
1.5945
0.2327
-0.9381
0.6668
-2.6599
-0.854
-1.4396
-1.151
2.6553
-1.0148
3.2339
3.5251
3.304
2.4716
0.976
1.9016
0.6954
-1.4059
0.1492
0.4906
1.7458
-2.286
-4.1683
-1.493
-0.8395
-2.3685
-2.0476
-1.3074
0.048
-0.169
-0.6784
0.1612
0.7956
-0.8839
-0.2492
0.5907
0.3113
0.3885
1.5331
1.7002
-0.5064
1.9688
2.4111
-0.462
-0.0705
1.167
-1.5359
0.4546
1.0882
0.4977
-0.4275
1.3184
1.1959
2.0064
2.6136
-1.4598
2.9295
2.1931
3.4664
2.3144
1.5056
-1.4445
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
004957C800000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
67.7915
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.672
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 17632289060418352828
11578080 2 17971728181559868349
12403259 327 17703789202166396257
12553582 1 17894346674809655538
12596599 1 18335692866923604994
12633257 1 18130505232352332232
13583140 156 16916773132959229058
15295992 7 16845569803373451995
15537594 2 18041007198144904874
16752209 62 18044349679059700469
16945 1 18342170025377160257
17134986 127 8500450306056675419
17349148 13 18343299301919231455
17492 54 11460724826118330563
1813 80 17967528016759526383
18522851 12 18187360996078999754
20291156 8 18262232343203707939
20442098 301 18409161117247384562
20600515 1 18201454557298443221
20602899 9 17831546848445404573
21421861 104 17763182845104458035
21731516 1 18114449132882068074
22112679 90 18261686951203167653
23402539 116 16588307125711895184
23419403 2 16750649149395037161
23503958 8 18342741857312484795
23559900 14 18200869681547057477
23598288 3 17170665576297157356
23598291 2 18188503482975349373
58807428 26 18127147281555991721
6287921 2 18267582601603393872
6992083 37 18335421249007549625
7097593 13 18411703226612000048
90525 40 18116429232980452745
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
441.45
6.96
3.21
2.02
4.25
1.56
-0.16
3.19
-1.81
-3.32
1.02
0.58
-0.63
-1.18
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
936.949
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
250
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
4
24
21
11
35
31
32
30
37
13
12
7
25
36
20
3
26
22
9
17
8
15
27
18
29
16
33
10
23
34
14
19
2
28
1
6
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 1.45
10 -0.14
11 -0.15
12 0.09
13 -0.15
14 0.2
15 0.14
16 -0.14
17 0.14
18 -0.15
19 -0.15
2 -0.19
20 0.14
21 0.63
22 0.19
23 -0.15
24 0.15
25 0.42
26 0.15
3 -0.65
33 0.15
34 0.15
38 0.15
39 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.76
8 -0.01
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 5 6 21 anion
6 14 16 18 19 22 23 rings
6 8 9 10 11 12 13 rings
23
0
0
0
0
0
0
0
1
1