4173226
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
8
8
8
7
7
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
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
11
11
12
12
13
14
14
15
15
16
17
18
18
18
10
11
10
17
6
10
28
12
17
33
7
8
9
19
20
21
22
23
24
25
26
27
13
14
13
15
29
16
30
16
31
32
18
34
35
36
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
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
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36
-0.8539
-1.513
2.7287
-2.9223
3.6551
-4.0675
-5.1959
-3.6561
-4.5454
-1.7472
0.3784
2.6151
1.3859
0.5353
2.8044
1.7646
3.653
4.9809
-4.877
-6.0799
-5.4992
-2.9234
-3.2196
-4.525
-4.7549
-5.4683
-3.8161
-2.9826
1.1658
-0.2739
3.7569
1.9118
4.5191
5.7648
4.9356
5.2184
-0.6451
-0.234
2.3821
0.1638
0.34
0.6504
1.0047
1.8959
-0.4425
-0.236
-1.0731
-0.5745
-0.1477
-2.4029
-1.9157
-2.8299
1.7136
2.3511
1.7778
1.3776
0.1305
1.6832
2.656
2.3463
-1.3759
-0.1373
-0.6719
0.1113
0.8722
-3.1141
-2.2625
-3.8742
-0.0493
1.9057
3.4249
2.1988
1.07
-1.1226
0.4667
0.6756
-0.2615
-0.0721
0.9032
-0.864
-1.0351
0.0824
0.5664
-0.0915
0.4109
0.2461
-0.4251
-0.2562
0.015
-0.3083
1.612
0.3742
1.4911
-1.6482
-0.2052
-1.3581
-0.4994
-1.5423
-1.8179
1.6883
0.6914
0.3781
-0.8178
-0.5159
-0.6333
0.3107
-0.1067
-1.3649
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
003FADAA00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
54.0146
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10608611 8 18261673666948208115
11471102 20 18339081493172932258
11543360 7 18342450435718848791
11715629 250 18187641363017204701
12616999 72 16773800285671765318
12730499 353 18337121115274519691
12769317 202 18412816989115363600
13955234 65 18263366897417314394
14123255 52 18410854408130284156
14415576 193 18409729534546538990
15342168 16 18334581290643088732
17834072 32 18191592067447555204
17834072 33 18343015589122277431
17844677 252 18268438936683221569
18186145 218 18342461404495603975
19784866 34 18342175600402758376
20612939 158 18341615875748145586
20645477 56 18186526479880915139
20645477 70 18201162039997582015
21452121 103 18334851685010084568
21499 59 18411417345067103622
21524375 3 18335977679343183482
21709351 56 18268139877393236479
2255824 54 18269271270621610242
23402655 69 18202003252455186988
23532345 1 18410859836810794843
23557571 272 17459493154772043443
23559900 14 18200024028256688323
25 1 18412544340496282602
2838139 119 18334851771041903516
3060560 45 18271530806209193454
341906 21 16009028341869685053
43658 37 18341609369204930208
449060 50 18335424547821923419
474 4 18410574011058554544
5104073 3 18114749231327708841
5281201 14 18266460897662873383
5312625 73 18341330097852533827
6327066 14 18191302882904451620
633830 44 18338797797988201935
7808743 9 18045786951527450100
8272917 22 18271250417215357295
84936 182 18272086089339769992
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
342.86
10.38
2.82
0.94
6.26
0.18
-0.04
-7.4
-0.9
-3.73
-0.19
0.77
-0.02
0.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
702.164
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
197.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
25
16
15
34
11
10
29
33
32
14
31
13
23
26
30
24
35
18
9
20
6
36
12
19
17
5
27
22
28
3
21
4
1
7
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.23
10 0.78
11 0.08
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 0.06
2 -0.57
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.37
4 -0.73
5 -0.55
6 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
4 6 7 8 9 hydrophobe
6 11 12 13 14 15 16 rings
18
0
0
0
0
0
0
0
1
4