65326140
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9
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8
14
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13
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1
1
1
1
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5
10
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39
-1.961
-0.0118
-5.0115
5.5978
4.1153
6.1491
3.2951
3.5483
1.3414
-0.7906
1.9082
2.1615
-2.2464
7.6642
-2.9597
-2.8887
-4.3152
-4.2443
-4.9574
-6.3943
6.0668
5.8858
5.7106
5.8586
3.7257
4.1763
-0.5747
-0.5754
1.3357
1.7254
8.0271
7.9886
8.1352
-2.4709
-4.7608
-6.007
-6.7905
-6.5349
-6.9606
-3.0806
-0.3709
2.1317
-0.1541
-0.2118
1.2621
-0.0077
-0.4696
-0.3193
-0.1532
-0.0615
-0.5234
-0.2175
1.3074
0.979
-1.4286
0.9645
-1.4433
-0.2468
2.0435
-0.8481
-0.5146
1.9512
1.6287
0.1955
-0.6284
-0.8983
0.8421
0.1054
-0.7241
2.3277
0.9817
0.6589
1.9304
-2.378
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3.0642
1.6369
1.4878
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0.4059
0.0571
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-0.0063
0.0636
-1.1159
1.2419
0.2706
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1.3804
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-0.0123
0.1743
0.2452
0.3986
0.5549
-1.1509
-0.6685
1.0558
-2.093
2.1146
-1.5459
-1.1816
-1.8832
2.3552
0.1035
-1.0489
0.6901
-0.5369
0.3782
0.5059
0.408
1.4058
-0.3565
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03E4CC3C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
63.5538
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.447
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10354089 29 17312827048148172452
10366900 7 16559031579996581866
10411042 1 17907296912522027263
106641 1 18113908156873175857
11315181 36 18114180882320775383
11796584 16 18273216379226026006
12107183 9 17393590398823640048
12166972 35 12031781478839995042
12236239 1 18186518800278936322
12403259 415 17560793376867455699
12596602 18 18334295361869590848
12616971 3 16732709367162257678
12788726 201 17560240215218115256
13668630 136 12175614075353170357
14251764 18 18114184142433048557
14849402 71 17677622037282189628
14933364 13 18412266155807632836
15048467 5 18411418401908691732
15183329 4 13830134975343166516
15188451 53 9151170939612446088
15778101 99 18411139142723343848
19377110 9 17168132434767019848
20281389 69 18261673683833120004
20621476 66 18410578383356321736
20645477 56 18413669102279002727
20681677 155 18408322198412948834
21033648 29 17703776042223071106
21065198 48 18259978267162961571
21641784 216 16773536433658579320
21709351 56 16558741364703219580
21792961 116 17418103096570171758
220451 1 17821727235221286010
22224240 67 16877664564873267401
23402539 116 18412541020096322350
23536379 177 18410855465251466602
23559900 14 18201727197722286910
2916195 48 18411978100687882192
300161 21 18040429979966883879
34797466 226 17987811833819523740
4073 2 18187932819952098722
5104073 3 18040713662625493658
5385378 56 18125731089347491027
542803 24 18411134740677297030
5718773 13 7853558098832485017
5758199 1 17676207996624436888
59755656 520 18271236141487987751
6327066 14 18264201427639406629
7226269 152 18131073710298091129
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
405.79
17.16
2.12
0.97
14.91
0.74
-0.09
-10.65
-1.02
-3.66
0
0.65
0.11
-0.47
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
836.071
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
239.4
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
44
39
23
55
64
75
72
14
45
22
88
25
63
29
46
6
70
18
79
13
35
31
21
51
53
56
24
27
77
36
65
61
40
47
82
4
3
89
43
76
17
7
66
5
12
84
50
54
38
68
8
58
32
73
41
49
34
74
19
67
69
28
15
80
20
30
62
81
71
16
85
33
48
26
57
90
37
9
60
42
87
59
2
11
10
52
86
83
78
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
25
1 -0.11
10 0.42
11 -0.15
12 -0.15
13 -0.14
15 -0.15
16 0.11
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.28
25 0.15
26 0.15
29 0.15
3 -0.36
30 0.15
34 0.15
35 0.15
36 0.15
4 0.14
5 -0.14
7 -0.15
8 -0.15
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
6 13 15 16 17 18 19 rings
6 5 7 8 9 11 12 rings
20
0
0
0
0
0
0
0
1
1