1103
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
37
38
39
40
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
4
5
5
5
5
6
6
6
7
7
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
14
14
7
9
27
8
10
28
13
37
38
14
39
40
6
7
15
16
8
17
18
19
20
21
22
11
23
24
12
25
26
13
29
30
14
31
32
33
34
35
36
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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
27
28
29
30
31
32
33
34
35
36
37
38
39
40
3.1077
-3.1092
8.0341
-8.0357
0.6572
-0.6266
1.8959
-1.9044
4.2957
-4.3043
5.5832
-5.5848
6.8465
-6.8554
0.6646
0.6683
-0.6225
-0.6319
1.8807
1.8683
-1.9019
-1.8906
4.3065
4.2814
-4.32
-4.2964
3.1256
-3.12
5.598
5.5828
-5.5931
-5.5797
6.8507
6.8736
-6.8659
-6.887
8.8671
8.0536
-8.8736
-8.0494
0.3677
-0.3632
0.337
-0.3745
0.4524
-0.384
-0.4433
0.4577
-0.474
0.4683
0.3529
-0.3695
-0.5097
0.4824
1.1104
1.0969
-1.0453
-1.0333
-1.0965
-1.0808
1.1184
1.0944
-1.1306
-1.1143
1.129
1.1042
0.9691
-0.9608
1.0128
1.0037
-1.0252
-1.0247
-1.1647
-1.1448
1.1329
1.1216
-0.2481
0.9309
0.2038
-0.9645
-0.0218
-0.0212
0.0499
0.0459
-0.0399
-0.0368
-0.0275
-0.0213
0.0003
0.0039
0.015
0.0133
0.0194
0.0208
0.8381
-0.9277
0.8393
-0.9219
-0.9086
0.8646
-0.8972
0.8719
-0.8787
0.8909
-0.8718
0.8977
-0.8449
-0.8471
-0.8629
0.8996
-0.8677
0.8948
0.8971
-0.8726
0.9017
-0.8682
0.0013
-0.7782
-0.0006
-0.7851
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000044F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
-14.4693
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.6
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11315181 36 18131073749237347507
12091667 2 18335139791875209961
13533116 47 17313092017839703186
14123256 10 18410573980856490354
14251764 18 18411138021731605009
14251764 46 18410575084663091914
17834076 25 18342175565868823014
18006028 8 18344145890880306201
22224240 67 17240482524556781810
23521765 1 18341894090834051076
33684 2 18410573980856496843
42788 4 18410573981257468948
8209 1 18410573985156732397
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
268.19
24.67
0.77
0.59
0.17
0
0
-0.29
-0.56
0
0
0
0
0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
475.562
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
170.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
45
16
4
49
37
42
24
43
11
19
48
12
23
13
17
51
26
10
34
9
21
40
46
44
54
22
50
35
5
8
25
7
15
47
30
41
6
33
36
53
29
3
28
14
52
27
38
31
20
2
39
32
18
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.9
10 0.27
13 0.27
14 0.27
2 -0.9
27 0.36
28 0.36
3 -0.99
37 0.36
38 0.36
39 0.36
4 -0.99
40 0.36
7 0.27
8 0.27
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
14
0
0
0
0
0
0
0
1
1