222395
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
17
8
8
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
2
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
12
12
13
13
14
14
15
15
16
16
17
4
11
11
5
7
18
6
19
20
8
21
22
9
23
24
10
25
26
27
28
29
30
31
32
12
13
14
15
33
16
34
17
35
17
36
1
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
2
1
1
1
2
1
2
1
1
1
4
2
5
7
18
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
24
25
26
27
28
29
30
31
32
33
34
35
36
-5.4841
0.7529
-0.2006
1.925
2.9936
3.3779
1.5359
4.4628
2.6784
4.8774
-0.2847
-1.5785
-2.6512
-1.6687
-3.8672
-2.8849
-3.9842
2.3006
2.616
3.8952
2.4971
3.7368
0.7227
1.1381
4.0983
5.3426
3.1272
3.4598
2.3093
5.6526
5.2784
4.0267
-2.5715
-0.8325
-4.7151
-2.9624
1.4889
-0.2039
-1.7864
-0.987
-0.0866
1.0858
-2.1741
1.9527
-3.1387
3.093
-0.8528
-0.2688
-0.3043
0.2896
0.2428
0.8366
0.8132
-1.3516
0.3167
-0.6672
1.7044
0.6978
-2.7588
-1.8036
2.3651
1.3403
-3.4905
-2.6778
-4.0122
3.7002
2.7116
3.744
-0.7428
0.3083
0.2183
1.2752
0.8937
-0.2651
-1.6383
-0.0339
0.599
-0.312
0.8554
0.328
1.1279
-0.5881
-0.8556
-0.4204
-1.2875
0.8383
-0.8783
1.2477
0.3893
-0.9991
1.547
0.8215
-0.5214
-1.273
0.4138
1.809
1.2761
0.5573
0.1937
1.7388
1.6754
-0.1105
-1.5326
-0.8136
-2.2777
1.5307
-1.558
2.2392
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000364BB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
33.5555
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 17346597478074396249
12390115 104 18118134795159793668
12644460 14 18261668178265211090
13533116 47 17969228824431429923
13631057 29 18122898996102062231
13675066 3 17313672530035716277
13828863 39 15938959962230877380
13955234 65 18188208698137919650
14123255 52 18336545023132557484
1420 369 10665214965425957608
14251764 38 18050283666138018445
14774955 27 18413388726730050061
15142526 21 18264488562765718056
15342168 16 18412266146605931197
15534591 1 18270961383586848590
15806764 133 14979667858027438147
15842332 3 18128511869316608918
1813 80 17910392784782899774
19784866 34 18337953497459238360
204376 136 18188207723259035296
21524375 3 18341325708459111414
21618674 25 18113903770703686243
21756936 100 18193841672701477792
22182937 141 17903076982266592616
2255824 54 18339357453612471754
23532345 1 18334294253778519272
268830 7 18337951165518830473
283562 15 17830730225055227314
31174 14 18042964272854868170
3472631 163 17988648531486824821
38570 142 18338815489106291484
394222 165 18411415107748027538
4409770 3 15533361688405481814
474 4 18336260236709590456
6049 1 17241886476045549046
633830 44 18412265069011900950
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
339.98
10.42
2.86
1.3
2.2
0.42
-0.15
-9.34
1.7
-5.38
0.49
0.76
0.34
-1.8
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
674.252
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
203.3
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
61
65
58
73
49
40
38
77
12
64
56
86
39
13
37
63
10
75
28
83
60
18
6
82
67
33
23
66
51
35
34
2
42
50
68
22
16
76
87
81
45
36
14
3
31
62
27
52
8
9
20
72
32
41
43
47
80
7
24
57
85
4
26
70
69
53
15
21
59
29
30
11
55
5
79
46
84
78
19
48
44
71
25
17
54
88
74
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.18
11 0.63
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.43
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
4 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
4
1 10 hydrophobe
1 3 acceptor
1 9 hydrophobe
6 12 13 14 15 16 17 rings
17
1
0
1
0
0
0
0
1
1