2473338
1
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38
39
16
16
8
8
7
7
7
7
6
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
2
2
3
3
4
5
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10
13
14
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17
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18
19
19
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22
22
23
24
24
24
25
12
17
21
23
14
24
11
9
11
12
12
13
17
25
21
25
14
26
27
11
13
15
16
28
29
19
30
20
31
18
21
22
20
32
33
23
34
35
36
37
38
39
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
2
1
1
1
1
1
2
2
1
1
1
1
1
1
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2
1
2
1
1
2
1
1
1
1
1
1
2
5
10
1
2
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5
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39
1.07
5.7311
-1.9869
-3.8085
-1.5506
-0.6032
1.5083
3.5967
-1.3991
-2.9489
-2.824
-0.506
-1.8311
-0.9818
-4.1643
-1.9442
2.0755
3.413
-4.2625
-3.1535
4.1035
4.2652
5.546
-1.6435
2.2986
-2.3634
-0.6859
-0.8574
-0.0313
-5.0404
-1.0871
-5.2035
-3.2297
3.9637
6.381
-1.5364
-0.7175
-2.449
1.8257
-0.5738
0.8442
-3.2175
-1.3252
-0.9912
1.1848
-0.2727
0.3676
-2.3936
0.8232
-0.596
-0.0621
1.6523
-3.264
1.3235
2.996
-0.2025
0.1508
2.664
3.4999
0.42
0.3041
0.677
-4.0237
0.0148
-2.7502
-2.4934
-4.2978
-2.9181
0.688
3.6604
3.0564
4.5442
0.151
0.8587
-5.0707
-3.6659
-3.9519
-0.0466
1.6671
-0.501
-0.7975
0.4456
0.9799
0.7358
-0.9701
-2.023
1.3783
0.1393
0.5331
1.0737
0.2529
0.2069
-0.3419
-0.1226
0.2461
0.3989
-0.7125
-0.6034
-0.7756
1.5375
1.1914
-1.9161
-2.0229
1.7601
2.2004
0.549
-0.2142
-0.4357
-0.0418
-1.0867
-0.892
2.5662
1.8532
-1.6165
-2.3766
-2.6519
-2.9968
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0025BD7A00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
60.9993
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.709
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 17830177161942468075
11370993 70 18339079259525986590
11582403 64 16264825340767403643
11640471 11 17603877671525078352
12107183 9 17752753642423657064
12160290 23 18268169680197612243
12173636 292 18335698278735430493
12236239 1 17385723582263875032
12788726 201 17606705739722201603
13583140 156 18059850693341890682
13911987 19 16916785253805727512
14294032 229 18410014330250316441
14739800 52 18043253651357965356
15463212 79 18334849519856216962
16752209 62 18335135401822677779
16988056 13 16173397332735421661
17357779 13 17272558688743042159
173720 79 17895191074070392385
17818456 19 18116143377685655288
1813 80 17766007477085715643
20511986 3 17603855715863634540
21033650 10 18117020865342590112
21304303 282 18193247802671909527
2132832 1 17898566733728947260
23557571 272 18342464767819013328
23559900 14 18340494344603647958
23598288 3 17895772788535561131
26353 1 17765989889415788775
341906 21 18334579032039215644
4015057 19 16917345944268156394
474 4 16805610226652911752
57527293 21 17843409733153763490
7064713 232 17968374537934976796
9981440 41 18187929422242136163
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
490.52
10.22
3.92
1.69
11.39
2.58
0.46
-6.43
0.67
-6.63
1.56
1.27
0.78
0.17
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1052.348
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
272.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
29
16
58
33
34
54
43
35
25
63
66
52
62
53
36
49
60
55
37
64
50
41
40
45
32
21
51
15
56
44
17
59
39
23
47
5
57
61
10
42
24
20
19
11
65
28
26
48
27
31
14
1
13
46
8
6
30
9
7
3
38
22
12
4
18
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.24
10 0.09
11 0.54
12 0.65
13 0.18
14 0.28
15 -0.15
16 -0.15
17 0.41
19 -0.15
2 -0.08
20 -0.15
21 0.3
22 -0.15
23 -0.11
24 0.28
25 0.47
3 -0.56
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.57
5 -0.42
6 -0.63
7 -0.62
8 -0.57
9 0.3
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
8
1 3 acceptor
1 4 acceptor
1 7 acceptor
3 7 8 25 cation
5 2 18 21 22 23 rings
6 10 13 15 16 19 20 rings
6 5 6 10 11 12 13 rings
6 7 8 17 18 21 25 rings
25
0
0
0
0
0
0
0
1
1