4059
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
8
8
8
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
2
2
3
3
4
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
11
12
12
13
5
6
4
26
7
27
5
7
14
15
16
8
9
17
18
10
11
12
19
13
20
21
22
23
13
24
25
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
2
1
1
4
2
5
7
14
3
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
-0.4414
-2.5118
-4.6202
-2.6193
-1.2184
0.9127
-3.3327
1.671
1.5192
3.0493
1.0317
2.8975
3.6625
-3.2118
-0.7784
-1.2757
-2.7994
-3.4627
0.969
3.6599
1.7649
0.2996
0.5281
3.3766
4.7359
-1.9583
-4.4899
-0.0462
0.3971
0.3924
-0.6421
-1.1295
-0.1205
-0.0706
1.0375
-1.372
0.9431
2.3859
-1.4663
-0.3089
-1.4473
-1.5293
-1.9212
0.7839
-0.8302
-2.2979
1.835
3.1915
2.4893
2.5321
-2.4405
-0.3825
1.1028
1.0617
0.4165
-1.4114
0.3894
-0.4356
-0.0835
0.2264
0.7827
0.0844
0.1774
-0.1082
0.1351
-0.0152
-0.158
-0.8821
-1.0068
0.6723
1.2119
1.5592
0.3131
-0.221
0.0215
-0.6727
1.0964
-0.0472
-0.3063
-1.0349
-0.304
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000FDB00000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
38.299
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.459
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10130415 120 18408599249747190650
10980938 120 18410007762812868894
11031198 65 18260274083114302430
11471102 20 18410009944281617903
12932764 1 17749659762136104555
14144814 61 18342458144668057099
15442244 35 18269841904270829328
15775835 57 18410578430511265439
16945 1 18411414033947725938
17844478 74 17821730524649068757
18186145 218 18409727365561895086
20339313 130 18341619195958319042
20606313 2 18410856572841241554
20645477 70 18411699846441161199
20871998 22 18127415553724600094
23402655 69 18413387622754299189
25 1 18334858337698433898
74978 22 18200591518127197623
84936 182 17700412760877295224
9939556 21 18129941307562725295
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
249.93
6.94
1.72
0.81
5.44
0.67
0.13
-0.19
-0.14
-1.22
-0.04
0.5
0.04
-0.04
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.621
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
146.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
5
87
11
84
1
85
91
76
51
31
82
38
93
40
34
95
54
53
89
45
86
15
79
69
71
94
27
83
16
97
78
57
12
65
44
47
67
13
92
61
30
29
18
2
66
10
81
98
77
52
6
43
96
25
28
88
55
22
3
90
26
68
59
19
64
60
49
4
14
42
70
62
23
80
73
74
36
50
24
72
33
48
8
32
63
20
7
56
46
21
39
37
75
9
41
58
35
17
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
19
1 -0.36
10 -0.15
11 0.14
12 -0.15
13 -0.15
19 0.15
2 -0.68
20 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.68
4 0.28
5 0.28
6 0.08
7 0.28
8 -0.14
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
6 6 8 9 10 12 13 rings
13
1
0
1
0
0
0
0
1
1