20801195
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7.3462
5.4478
-0.7771
-3.7706
-4.0873
3.4327
-3.7984
-2.3466
0.6811
2.4783
-3.2181
-3.6925
-2.5257
-4.5352
-3.408
-4.5982
-2.7976
-1.1272
-5.0234
-3.805
-0.279
1.2938
-0.3218
-3.6209
0.6797
1.0082
2.334
1.1239
2.0595
2.7577
2.1633
3.0095
-4.5416
2.68
3.5438
-4.6103
4.4426
4.6361
5.6219
6.1448
-4.109
-2.8683
-4.301
-2.2956
-1.5675
-5.4794
-4.7752
-2.8085
-4.2913
-5.5118
-3.3859
-1.9318
-5.8314
-5.4196
-4.1833
-4.3078
-2.7988
-3.7203
-0.9877
1.2515
0.0972
0.6693
3.5616
2.5096
2.3401
3.8749
3.4118
-4.0641
-5.5525
2.5381
-5.1813
-3.6043
-5.0816
4.1063
5.9276
4.5238
3.163
0.751
-2.0343
-3.5991
1.6126
3.5367
-0.4131
-1.7977
0.8153
0.7295
1.1948
1.8772
2.467
3.1264
4.7606
-1.635
-0.3045
5.1432
5.8865
-1.491
-2.9721
-2.4375
-2.5378
-3.397
-1.0095
-3.6833
-4.5899
0.0063
-4.8637
-5.3119
-3.2548
-2.8343
0.2181
1.2475
-2.1365
1.8821
1.5934
2.4342
3.3339
0.4458
1.3915
0.4157
1.5669
2.1548
2.2447
2.7299
3.8927
2.9375
4.6064
-1.3664
-2.2107
4.5115
6.1657
5.1177
6.8489
5.9774
5.7632
-2.4569
-1.6474
-0.4826
-4.9507
-5.455
-6.233
-3.3617
-3.8947
-2.2438
-3.8135
-2.967
-0.2865
-2.729
-1.9676
-1.1534
0.8203
2.3768
1.6195
-0.214
0.6594
0.8856
-0.7711
-1.8798
-0.1127
-0.5823
-0.6809
-2.4998
-0.6986
0.678
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0.5743
-1.4686
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0.1273
1.2551
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0.2204
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1.193
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0.8744
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1.4787
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0.881
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1.7884
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3.13
0.3174
1.6507
2.2434
1.3407
-1.2745
1.3702
1.1487
-2.4614
-0.9845
0.0597
1.6089
-1.9693
-2.0929
-0.7499
-2.142
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1.6384
1.2697
1.9588
-0.6639
-0.3915
-1.9005
2.0453
-2.6977
-2.1624
2.397
-0.7299
1.3425
-3.0336
-2.3884
-2.1028
1.9052
1.3873
0.6333
3.8502
3.5282
3.0301
2.1934
3.2805
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
013D66AB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
76.4367
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.917
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 17760366995721034418
102385 1 18337668616542151095
10439779 11 18049717417764660512
10930396 42 17692788799142786288
11049842 53 18114761381979904924
11578080 2 18272376352067325883
13911987 19 17754750643060498583
14068700 686 18341333374353483223
14705955 166 18198049490526372928
14725015 67 18054777640410784857
15326921 28 18125701608644985984
15439362 3 18122615068403704392
16992779 147 18197509415089229289
16994733 274 16700917044422738194
18393751 57 18050856811921144970
19304152 47 18338239365739457320
21033648 29 18340772662748319164
283562 15 18266169707617923031
376196 1 18201719553165439460
469060 322 18120113898883463547
508180 173 17762076349453650454
9896288 288 18191021412654783418
9961470 85 18192705644724304565
9981440 41 18336542832509495274
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
785.5
13.66
9.5
2.21
9.8
2.12
0.41
21.1
6.6
-1.52
1.98
0.44
-0.42
4.42
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1670.137
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
443.6
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
73
34
54
80
60
48
69
21
67
79
74
19
40
65
33
63
24
9
68
45
16
41
12
29
28
31
14
15
70
57
44
22
38
13
27
18
20
75
6
47
76
5
59
56
62
17
72
77
71
23
58
8
35
30
11
61
39
42
55
7
53
26
49
78
64
2
3
46
51
66
32
4
25
37
43
36
52
50
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
41
1 -0.12
10 -0.41
11 0.3
14 0.27
15 0.27
16 0.27
17 0.36
18 0.71
2 -0.08
21 -0.24
22 -0.15
23 -0.15
24 0.66
26 0.44
27 -0.14
28 -0.15
29 0.11
3 -0.57
30 -0.15
31 -0.15
32 0.14
33 0.28
34 -0.15
35 0.14
37 0.04
38 -0.15
39 -0.15
4 -0.43
40 0.16
5 -0.57
59 0.15
6 -0.02
62 0.15
63 0.15
64 0.15
7 -0.81
70 0.15
74 0.15
75 0.15
8 -0.66
9 0.05
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 10 acceptor
1 3 acceptor
1 5 acceptor
1 7 cation
1 9 cation
3 16 19 20 hydrophobe
5 2 37 38 39 40 rings
5 6 10 29 34 35 rings
5 9 21 22 23 25 rings
6 22 25 27 28 30 31 rings
6 7 11 12 13 14 15 rings
40
0
0
0
0
0
0
0
1
1