449093
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
8
7
7
7
7
7
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
2
2
2
3
3
3
4
4
5
5
6
6
7
7
8
8
8
10
10
12
12
13
13
14
15
15
15
16
13
29
8
9
19
7
14
21
9
16
11
14
11
16
9
11
10
17
18
12
20
13
15
22
23
24
25
26
27
28
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
10
8
20
12
13
15
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
6.0441
0.4195
-1.9571
-1.2625
-4.0593
-3.6111
-1.9174
1.5051
-0.8994
2.7758
-3.2343
3.6528
4.8709
-3.2607
3.5037
-2.57
1.3267
1.5838
0.6177
2.9823
-1.1713
4.8598
4.9222
-3.5578
4.288
3.586
2.5389
-2.8127
6.8037
-0.2559
0.1241
-1.8163
1.793
-1.1706
1.2173
-0.4535
1.0669
0.4886
0.3211
-0.0762
-0.1601
-0.9225
-2.1994
-0.0276
2.0709
1.7628
1.6726
-0.8668
0.1515
-2.4326
-1.9343
-1.0064
-3.2382
0.6192
-1.0109
0.3895
3.1229
-0.7869
-0.1037
0.4158
0.1763
0.0503
-0.1876
-0.2729
0.0947
0.5215
0.19
0.7889
-0.1315
-0.1137
0.3436
0.0011
-1.6045
-0.1682
1.3501
-0.3876
0.5064
1.8451
0.3363
-0.0755
1.4343
0.0223
-2.0103
-2.0799
-1.9043
-0.2734
0.1903
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006DA4500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
25.6082
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.987
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10616163 171 18410011031104133322
10680689 15 18334861606004964232
11458722 379 18335136492407131083
12032990 46 18339360893812126027
12236239 1 17603586309369965932
12757275 245 18409448098171851459
13167823 11 18261108548405860010
13288520 33 18412544318615348554
13296908 3 18271520995896922360
14251731 8 18411981338913615372
14386348 63 17775288253145863094
14508225 48 18337376249850027901
15375358 24 17775281634659145732
17804303 29 18413670231671045201
17834072 33 18260833722186125708
17870717 6 18342750576354266438
18186145 218 15068628205759256644
19141452 34 17917151723276617727
1986462 14 18410573980898818309
20279233 1 17846500314099225756
20300324 65 18334296474276676088
20325693 3 18334861597562579509
20374829 77 18341047501435879583
20432913 95 16272210786436208182
20645477 56 18337953381379265081
20645477 70 16558188177674621284
20871999 31 18334575741571650724
21267235 1 18336269028586909707
22094290 60 18408040719009161641
221490 88 18338238292482403896
22485316 2 18409728435625631522
2297311 6 18413113865649073036
2306618 200 18201725029037953257
23175994 123 17203609289321993993
23402539 116 18186517688151341124
23403322 49 18413669114794938314
23557571 272 18272091569966205856
23559900 14 18341320180404204776
4214541 1 18410572868840028736
4921388 177 16733276727989264778
5104073 3 18342454863571571600
559249 180 18261948527791691530
573450 72 18261383408937437882
58051976 100 18335419049973601798
633830 44 16371015066119609880
67856867 119 18188492501446048196
7062679 117 18408606976736104302
9709674 26 18194115446052500402
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
298.5
10.52
1.88
0.85
12.41
0.1
0.23
3.04
0.99
-2.61
-0.02
0.79
-0.03
0.14
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
627.988
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
166.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
43
39
29
63
61
36
30
14
73
69
51
13
21
54
65
5
40
57
32
35
18
34
47
68
3
31
11
27
71
8
20
42
64
41
15
66
23
37
56
49
55
33
46
6
19
24
62
12
48
38
74
22
25
7
58
44
50
16
2
17
53
52
28
4
59
10
26
70
67
72
60
9
45
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
22
1 -0.68
10 -0.29
11 0.48
12 -0.28
13 0.42
14 0.04
15 0.14
16 0.47
19 0.4
2 -0.87
20 0.15
21 0.27
24 0.15
28 0.15
29 0.4
3 0.03
4 -0.62
5 -0.57
6 -0.57
7 -0.15
8 0.51
9 0.41
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
10
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 donor
1 3 donor
3 2 4 9 cation
3 3 5 14 cation
3 4 6 16 cation
5 3 5 7 11 14 rings
6 4 6 7 9 11 16 rings
16
0
0
0
1
1
0
0
1
8