3549063
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
9
9
8
7
7
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
2
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
11
11
11
12
13
13
14
15
15
16
12
14
10
6
10
23
7
10
24
8
17
18
9
19
20
11
21
22
12
13
25
26
27
15
14
28
16
16
29
30
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
2
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
2.1376
2.6546
-1.7301
-2.9606
-0.8185
-4.1562
0.4699
-4.1385
1.4743
-1.8266
-4.0064
2.2608
1.5984
2.5277
3.19
3.3234
-5.005
-4.2657
0.3577
0.8082
-3.3075
-5.0641
-2.9466
-0.9862
-3.0493
-4.0615
-4.8124
0.9864
3.8089
4.0464
-2.3525
2.7827
0.1792
-0.7448
-1.4802
0.0396
-1.554
1.3387
-0.6331
-0.6089
1.108
-1.0961
0.6684
1.524
-0.2405
1.0696
-0.5825
0.2615
-1.3145
-2.5948
1.9705
1.8912
-1.4195
-2.0779
0.641
2.0627
0.4666
1.0339
-0.5943
1.7362
1.0937
-0.7165
-1.7373
-0.0007
-0.3933
-0.201
-1.0427
0.5956
-0.4024
-0.7975
2.0943
0.6432
-0.8684
-0.2766
1.2348
0.7749
0.1021
-1.2681
-2.1069
-0.9875
0.2603
0.3979
0.7578
0.4102
2.3464
2.6272
2.4649
-1.6877
2.054
1.2358
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0036278700000003
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
16.4122
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.423
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10366900 7 17458063763669547339
10382601 240 18260550047843417412
10465860 228 18202287957025953103
10498660 4 16558755577177218441
11086676 242 18262231132239162820
11471102 22 17676193685202530310
11640471 11 18202281433012581625
12251169 10 18333723624376275295
12390115 104 17755876560247417260
12633257 1 17894342293695107170
12644460 14 18040432205240095048
12670546 177 13254209698187500913
14123260 362 17918000485901737313
14251764 38 18192993712992909413
15239191 94 11963398444541092833
15475509 8 18341626902079486956
17357990 137 18273213105763873494
18186145 218 18341334396814194919
19107657 9 18130796671859027449
201361 129 18336263543691795114
20233049 118 17704067408736350232
20539926 19 18202570596081232233
21503847 285 18411707560476120560
21665062 11 18336548226808888736
21713013 43 12391502118689463133
21864079 5 17845652672033263545
22749437 52 17843968048758611185
23503958 8 14490739105709039912
23557571 272 15123215689724046719
251288 83 13912611622874639100
2748010 2 17831828323849090630
2838139 119 16341148108720788640
474 4 18408602595289252785
5902787 121 13840273614933213359
94968 8 10881693398591306005
960060 61 9150881747054011699
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
298.89
8.04
2.12
1.49
7.74
0.41
-0.28
3.87
-2.79
-1.03
0.02
0.2
0.2
-1.64
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
607.232
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
173.8
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
3
56
55
101
5
68
33
26
7
84
105
46
50
95
51
92
80
42
88
89
87
90
34
62
86
20
25
30
63
98
54
22
16
69
99
100
18
35
60
64
72
2
91
70
31
102
43
57
67
74
58
19
45
37
52
97
73
9
29
41
13
17
49
48
1
93
4
78
61
103
36
96
76
44
75
106
85
66
81
38
40
94
28
21
47
24
82
23
77
71
53
32
6
15
83
11
8
79
59
10
27
12
104
65
39
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
19
1 -0.19
10 0.69
12 0.19
13 -0.15
14 0.19
15 -0.15
16 -0.15
2 -0.19
23 0.37
24 0.37
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.73
5 -0.73
6 0.3
7 0.44
9 -0.14
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
5
1 11 hydrophobe
1 3 acceptor
1 4 donor
1 5 donor
6 9 12 13 14 15 16 rings
16
0
0
0
0
0
0
0
1
3