647
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
15
15
8
8
8
8
8
8
8
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
5
7
8
10
10
10
11
11
11
12
13
13
13
14
14
14
3
4
5
6
4
7
8
9
10
24
25
26
12
15
16
12
13
14
17
18
19
20
21
22
23
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
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
22
23
24
25
26
-1.3319
-1.8905
0.2358
-1.7864
-1.3537
-2.1724
-2.5672
-3.0779
-0.5977
1.1344
3.2966
2.5169
4.6708
2.9231
0.7762
1.1377
2.9138
4.7453
5.4304
4.9119
2.9156
1.9426
3.6556
-1.2476
-2.6606
-3.2805
1.4984
-1.3896
1.303
0.0946
2.5218
1.9301
-2.2476
-1.2505
-1.9374
0.8953
-0.307
0.7873
-0.2149
-1.6835
-0.0342
1.6563
1.7274
-0.879
-0.5106
0.7988
-2.3803
-1.7364
-2.0398
3.482
-3.218
-2.0136
0.0641
0.0344
0.401
-0.5964
-1.1888
1.2307
-1.1565
1.1221
0.5627
-0.624
0.025
-0.0615
0.6347
-0.4476
-1.0673
-1.4115
0.3204
1.5022
-0.0964
0.9717
0.3972
-0.9232
-1.1797
-1.0186
-1.0488
1.7042
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000028700000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
-36.4671
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.569
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10618630 7 18335987578878725794
12500047 106 18194390109707341236
14577589 140 17896885348448230612
20201158 50 18336824298954345190
20711985 344 18188470441966157069
20871998 184 18341900670739812021
21501502 16 18410299150727462720
23402539 116 18339915012859489407
23500284 5 18338242664426736771
257057 1 17983567800018323895
3086196 2 18271800250607519496
81228 2 18408324410178506105
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
254.73
6.51
2.62
1.03
6.47
0.02
-0.01
2.05
-1.06
-2.26
0.35
-0.57
-0.08
-0.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
454.857
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
165.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
3
49
53
43
4
12
19
32
45
7
37
50
51
42
9
38
41
52
10
54
20
29
11
23
30
57
14
18
44
16
22
47
33
5
24
21
31
8
46
2
27
17
34
35
1
56
28
55
13
48
26
40
15
25
39
36
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 1.51
10 0.42
11 -0.28
12 -0.29
13 0.14
14 0.14
17 0.15
2 1.51
24 0.5
25 0.5
26 0.5
3 -0.55
4 -0.54
5 -0.77
6 -0.7
7 -0.77
8 -0.77
9 -0.7
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
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 11 13 14 hydrophobe
4 2 7 8 9 anion
14
0
0
0
0
0
0
0
1
1