54726845
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18
59
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26
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10
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5.3973
3.778
-5.7562
-4.4589
-7.6552
5.3641
5.5541
4.0271
5.7062
2.7257
6.5284
5.9445
-2.0513
-0.718
1.4723
-2.1309
0.4849
-3.4928
4.8468
0.4526
-3.5312
-3.764
3.4699
-4.8133
4.9828
-5.1789
2.8627
-6.2989
-6.6701
-7.0781
6.4493
4.7313
4.0241
3.9845
6.5538
4.81
2.7084
2.7376
6.4791
6.5318
7.4898
6.9005
6.0412
-2.2308
-2.8573
-0.7764
-0.5946
-1.333
-1.9454
1.3726
-4.2676
5.2769
-0.2202
0.0997
1.4354
-2.7579
-3.3698
-4.5032
-3.0496
2.9803
5.8229
1.8428
-8.0949
-6.6357
-7.145
-4.8982
2.2936
-3.9223
0.6797
-2.526
0.1318
1.8266
0.2958
2.2966
-0.3856
1.7556
2.5155
-1.897
1.9504
2.3628
2.3035
2.2589
1.6184
1.8914
-2.6321
0.1251
2.3189
0.4104
-2.6478
-0.12
-3.4222
-1.4863
-3.4464
-1.5863
-0.1969
-2.7661
0.0761
-0.1489
2.0503
3.3937
0.0414
-0.2032
2.0247
0.6642
3.6036
2.3031
2.2022
-2.0725
-2.3246
0.8852
2.4899
2.18
3.4474
1.7254
3.3303
3.3852
2.4624
3.2585
-0.3365
-0.1273
-0.336
1.8117
3.3984
2.0885
-0.2501
-2.1484
-3.7135
-3.7599
-2.7169
-3.7091
-2.7979
-3.3596
1.5887
1.2524
-0.1519
0.8429
-1.3267
0.2319
0.2718
-0.3916
-1.0924
0.2321
-0.4941
-0.9724
-0.9003
-1.5428
-0.3878
0.6012
-0.9983
1.222
-0.2458
-1.1792
2.6917
1.1284
-0.5731
0.49
0.8719
0.3302
0.368
-0.3754
-0.6846
-0.8065
0.8711
0.8428
-1.4616
-0.3328
-1.6389
-1.6966
1.2957
0.2027
-0.3682
-1.5674
-0.0714
-0.4632
-1.9781
-1.0839
-1.414
-2.6235
-1.4297
1.1331
0.7508
-0.3068
0.6956
1.5812
-0.45
-2.1851
-1.0755
3.2799
2.785
3.1423
1.616
-1.3962
1.4856
0.5363
-0.4037
-0.4743
-1.8987
0.6079
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
034310BD00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
37.6719
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
56.143
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12373685 5 17917427580789533333
12522641 126 18187098260782989660
12596602 18 17846505811700063192
13533116 47 18342739619977284952
1361 2 18335704966310636530
14950920 106 18128821841643850192
15510800 12 17895485838166683563
15721738 202 18131632262009952266
21033648 29 12247384718969402092
21197605 99 18412545436177647494
25222932 49 18338241454021699086
4440575 13 18057877130179385567
444735 86 17968375650542107130
45266715 3 17821725057140481563
50009960 94 17678440984444910914
5326457 24 18411704287442054923
6057620 51 18270126824476943432
613672 6 17386014978604730033
9555976 147 17488189188238027921
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
588.04
21.88
4.91
1.52
15.41
3.52
0.56
9.29
-2.12
-5.66
1.03
0.97
-0.68
-1.72
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1195.627
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
345.4
Conformer
RMSD
7
2011.09.13
1.8
Diverse Conformer
ID List
6
2012.02.08
1
51
70
48
35
47
27
19
12
96
75
58
95
15
33
88
77
71
68
74
69
36
13
30
22
40
91
53
50
56
23
82
29
45
57
7
16
46
63
81
89
72
79
76
26
18
54
55
37
43
21
61
4
97
24
94
98
17
42
11
25
3
83
87
93
34
80
20
64
31
60
8
41
100
32
10
39
38
52
66
62
99
92
59
78
49
90
6
85
44
5
2
84
28
67
14
9
86
73
65
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 -0.68
10 0.14
12 0.18
14 0.14
15 -0.29
17 -0.28
18 0.14
19 -0.18
2 -0.28
20 0.14
22 -0.29
23 -0.15
24 0.08
25 -0.01
26 0.08
27 -0.01
28 -0.12
29 0.71
3 -0.23
30 0.14
4 -0.53
5 -0.57
50 0.15
52 0.4
59 0.15
6 0.28
60 0.15
61 0.15
62 0.15
66 0.45
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
12.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 20 hydrophobe
1 21 hydrophobe
1 4 donor
1 5 acceptor
3 13 14 17 hydrophobe
3 16 18 22 hydrophobe
5 2 19 23 25 27 rings
5 3 24 26 28 29 rings
30
2
1
1
2
2
0
0
1
8