131204
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
8
8
8
8
7
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
2
2
3
4
4
5
5
5
6
6
6
6
7
7
8
8
9
9
9
10
10
10
12
12
12
13
13
13
14
14
7
27
8
30
11
14
33
11
12
24
7
8
9
10
11
15
16
17
18
19
20
21
22
23
13
25
26
14
28
29
31
32
1
1
1
1
2
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
7
1
11
6
15
2
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
1.1437
3.2891
-0.2801
-5.0648
-0.994
2.2639
0.9239
2.0633
3.2753
2.8706
-0.174
-2.0878
-3.398
-3.8311
0.5553
1.3495
1.6907
3.4692
4.2404
2.8993
3.852
3.0313
2.2311
-0.8291
-2.1856
-1.832
1.3154
-3.3087
-4.1847
3.4692
-3.9689
-3.1024
-5.7211
-2.2261
2.1521
-1.1191
-0.2478
0.535
-0.0675
-0.8193
1.4669
-0.4776
-0.465
-0.5078
1.0294
0.3094
0.4371
-0.5996
1.8143
1.7733
-1.5559
0.0242
-0.217
-0.0019
-1.5446
-0.1516
0.9825
2.0996
0.917
-2.4755
-0.7545
0.707
2.1206
1.4842
-0.0164
0.1799
-0.448
-0.077
1.5659
-1.0108
0.1038
-0.2554
-0.5106
-0.3104
-1.3525
1.1051
0.5043
0.9079
0.6165
-0.839
-1.5196
0.4427
-1.2937
-1.3403
-1.2201
-2.3483
1.2586
1.1881
1.9367
-0.7929
0.6973
1.9671
0.475
0.8701
1.2693
0.8775
-1.1267
-1.517
-0.4345
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0002008400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
23.3404
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.68
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11543360 7 18060702810020372933
12138202 97 17968676989310350219
124424 183 17458347403293853648
12500047 106 16298677160603025307
12932764 1 17822023011731957443
13675066 3 9799694788107356599
13705890 14 16343707590926194364
13922767 16 17749665208059437104
14251717 144 18342454850539047261
14252887 29 11527946746557923308
15775835 57 17168152234075357979
16945 1 18338526239616022874
18186145 218 18260839193431083249
18915474 69 17632571673988483359
19422 9 17203618055756199045
20606313 2 18408882949200793589
21499 59 18339926020907842981
21524375 3 18410012182392329768
21639500 275 18410007753991092109
22096605 113 18410293622777193449
22892500 29 17676482848001817980
23402539 116 18200875067541424736
23402655 69 18199194996742299269
23557571 272 17274533214052439129
23598291 2 17699017180052648071
2748010 2 18121241988943947712
3060560 45 18412267216205691046
3248919 1 18340774749716855195
3286 77 18187355485467036932
53428517 58 18272650160369124487
548570 60 17022618680706225109
581208 293 18272087184245024701
633830 44 18339375088600073873
7832392 63 17839474288452981177
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
259.66
7.53
1.6
1.24
8.05
0.18
-0.12
1.22
2.43
-1.41
0.05
0.04
-0.23
-0.17
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
491.235
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
160.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
97
34
79
81
101
86
74
96
42
75
31
55
68
9
54
19
100
70
12
69
102
98
77
66
103
36
32
11
35
10
20
58
67
44
51
82
73
29
53
63
94
4
38
41
65
90
87
21
27
48
72
8
59
14
52
71
64
39
60
17
23
92
47
3
88
80
40
13
89
99
5
33
2
25
56
24
37
46
62
85
30
57
16
76
43
91
26
61
7
6
49
93
28
84
15
50
18
95
45
78
83
22
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.68
11 0.57
12 0.3
14 0.28
2 -0.68
24 0.37
27 0.4
3 -0.57
30 0.4
33 0.4
4 -0.68
5 -0.73
7 0.34
8 0.28
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
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 donor
3 6 9 10 hydrophobe
14
1
1
0
0
0
0
0
1
2