638139
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
8
8
8
8
8
8
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
7
7
7
8
8
11
11
11
12
12
12
13
13
13
14
14
14
7
21
8
22
9
11
10
12
9
10
8
9
15
10
16
13
17
18
14
19
20
23
24
25
26
27
28
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
1
9
8
15
2
1
8
2
7
10
16
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
-0.5114
0.537
2.5453
-2.5651
2.0562
-2.003
0.2976
-0.3007
1.7199
-1.7028
3.9175
-3.9321
4.6934
-4.7516
0.2955
-0.3343
4.3266
3.9895
-4.0051
-4.3049
-0.2024
0.2231
5.7493
4.2835
4.6162
-5.8046
-4.6744
-4.3785
1.7403
-1.6651
-0.1145
0.1047
2.0667
-2.0597
0.576
-0.5178
0.9609
-0.9405
0.104
-0.1654
-1.1747
1.0852
0.269
-0.1954
0.9049
0.3932
-0.4621
-0.9776
2.3788
-2.3001
-1.0433
-1.9899
-1.4865
0.9141
1.4047
1.9119
-0.3235
0.3759
-0.2272
0.2077
0.3385
-0.3538
-0.4388
0.449
-0.0655
0.0416
0.1144
-0.1177
-0.1191
0.1187
-1.4916
1.4967
-0.5115
1.1688
-1.17
0.5161
-0.9889
1.0424
0.1335
0.4863
-1.1659
-0.1215
1.1632
-0.4947
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0009BCBB00000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
7.9818
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.464
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11401426 45 18413666907102373490
12032990 46 18261679267385290555
12119455 92 17418088797822346341
12186901 62 17023176076828953068
124424 183 18407762546983510371
12932764 1 17414724463966034274
13675066 3 18261395589058565729
13690532 89 18410293596965035698
13922767 16 18342738533086698056
14115302 16 17894643560319155694
14325111 11 18266177412472610873
15099037 51 18410856538164998766
15442244 35 18339361967195422629
15531645 54 18339924818432979557
17834072 8 18408885113890275559
18186145 218 17822281435492615694
18511873 20 18410013255791151885
20645477 70 18413390955828437982
22485316 2 18412261766187396070
23402539 116 17988918955918338413
23559900 14 18343300405715575560
53655031 270 18335984177238162777
6430166 295 18409165498209140725
69090 78 18273210915436073631
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
252.9
8.48
1.81
0.64
0.3
0.03
0
-0.16
0.01
-0.08
0.01
0
0
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
484.693
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
154.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
51
36
71
26
76
22
14
60
27
9
45
63
4
77
18
46
35
37
1
55
7
73
59
13
28
41
31
74
56
64
44
53
19
20
21
5
34
12
30
49
42
58
10
72
33
67
47
65
66
75
11
16
39
3
24
61
70
6
52
38
15
32
68
50
25
40
8
43
69
57
54
62
29
17
48
23
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.68
10 0.66
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 0.34
8 0.34
9 0.66
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
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 5 acceptor
1 6 acceptor
14
2
2
0
0
0
0
0
1
1