8141
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
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
2
2
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
2
3
10
11
4
12
13
5
14
15
6
16
17
7
18
19
8
20
21
9
22
23
24
25
26
27
28
29
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
0.0054
-1.2542
1.2725
-2.5204
2.531
-3.8112
3.7972
-5.0715
5.0513
0.0102
-0.0054
-1.2571
-1.2506
1.2578
1.2934
-2.5276
-2.4994
2.5201
2.5357
-3.8025
-3.8484
3.8099
3.8043
-5.1337
-5.9605
-5.0868
5.9443
5.0914
5.0852
0.3734
-0.4959
-0.4828
0.3636
0.3861
-0.4572
-0.47
0.3935
0.3894
1.0027
1.0461
-1.1559
-1.1375
-1.1275
-1.1406
0.9966
1.0392
1.0291
1.046
-1.1007
-1.1205
-1.1145
-1.126
1.0248
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1.0419
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1.037
1.0215
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-0.027
-0.0038
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0.0182
0.0143
0.0192
0.0397
0.007
-0.9371
0.8275
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0.8624
0.8834
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0.8353
0.9068
-0.858
0.9022
-0.8581
0.9058
-0.859
-0.8522
0.0694
0.9213
0.0092
0.8886
-0.886
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001FCD00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
-5.8383
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.149
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 18410856563934776354
14123238 8 18411136943705356582
15501527 16 18337110056483052277
17834072 33 18059291075375703692
17834076 25 18410856563934763363
18342897 14 18413670209974584665
20645477 70 17917436359280654406
20719005 15 18410573985162013638
20828058 44 17894633681741426579
22485316 2 18409164415550477443
23402539 116 18272363179233771653
366044 4 18409166619153738403
42788 4 18410856559639822053
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
185.22
11.3
0.8
0.62
0.21
0.02
0
-1.1
0.17
-0.01
0
0
0
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
319.695
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
124.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
47
26
87
17
67
52
59
39
9
78
72
31
75
89
38
3
69
50
8
34
6
41
30
2
23
79
43
88
46
62
76
81
42
13
32
15
18
5
77
84
4
35
85
19
27
57
24
7
11
74
21
64
66
14
53
56
60
82
20
10
70
16
37
55
83
45
12
22
63
65
36
73
68
33
80
51
28
49
86
25
40
61
58
29
44
71
54
48
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
0
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
2
1 8 hydrophobe
1 9 hydrophobe
9
0
0
0
0
0
0
0
1
1