9570071
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
16
8
8
7
7
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
4
5
5
5
6
6
6
7
7
7
8
8
8
9
10
10
10
12
12
12
6
10
4
11
11
9
11
12
23
7
8
9
13
14
15
16
17
18
19
20
21
22
24
25
26
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
-1
2
9
6
19
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
3.2918
-1.2202
-2.3331
-0.0914
-3.4548
2.3581
2.3733
3.0034
0.959
2.2474
-2.3349
-4.7988
1.932
1.7848
3.3931
3.014
4.0341
2.442
0.8709
2.3128
2.6214
1.2061
-3.3276
-4.8097
-5.2171
-5.3912
0.9884
-0.1481
-0.0433
-0.2491
0.0536
-0.4638
-0.4571
-1.7406
-0.3447
2.2734
-0.0466
0.178
-1.3856
0.3521
-0.4027
-1.7622
-1.8566
-2.6248
-0.3491
2.2907
3.2403
2.2029
0.0411
0.1635
1.1199
-0.6539
0.621
0.662
-1.3522
-0.1622
0.6745
0.0077
-1.5214
0.5478
0.5859
-0.0973
-0.1249
0.1591
-1.9061
-1.9643
-1.9201
1.6443
0.1934
0.2226
1.6895
-1.1869
0.2547
0.2231
1.6817
-0.9333
0.522
0.5474
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0092071700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
20.0473
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.387
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12616999 72 17060345149084145612
12932764 1 18260545623610241319
14344429 50 18408324376383068606
177051 138 12685083791641238145
17834072 33 18270959154852009471
18186145 218 18412827975604270207
190213 19 17632297861186065947
20279233 1 18113620105399292435
20523700 14 16200152122666658477
20606313 2 18412263969163130432
20645476 183 16988562467476625605
20645477 70 18342738485852912671
22485316 2 18408319995516634587
3060560 45 18060147539689919622
3248919 1 17560797732022276919
449060 62 18341332292327958856
522135 26 18411984637306158379
5374978 207 14707208833788491493
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
229.1
7.87
1.49
1.08
9.71
0.59
0.37
0.55
-0.7
-2.17
-0.11
-0.28
-0.14
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
418.327
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
148.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
105
111
96
62
52
67
38
91
2
93
102
92
5
77
97
48
108
30
90
12
94
106
45
81
55
75
100
99
29
70
69
66
46
53
98
4
107
79
84
34
27
78
22
50
73
51
89
3
71
95
20
104
109
57
61
6
13
32
103
24
47
60
88
86
82
44
28
17
33
58
68
23
59
76
54
80
110
25
74
49
8
83
10
64
19
43
85
101
87
56
15
16
42
112
39
36
11
21
65
72
9
7
31
41
37
40
18
35
63
14
26
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
12
1 -0.46
10 0.23
11 0.78
12 0.3
19 0.06
2 -0.09
23 0.37
3 -0.57
4 -0.51
5 -0.73
6 0.29
9 0.33
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
5
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
3 6 7 8 hydrophobe
12
0
0
0
1
1
0
0
1
2