53393841
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51
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35
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31
31
54
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57
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60
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5
10
1
2
3
4
5
6
7
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11
12
13
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20
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60
-1.1808
5.913
-2.6752
-7.7089
-7.4248
5.9491
-0.3991
-2.777
5.6575
6.6764
4.3789
4.5906
6.0257
5.5645
3.111
3.5375
6.5125
2.0488
2.2614
7.9974
0.7291
8.4945
0.5063
-1.4633
-3.3169
-4.8002
-5.4241
-5.568
-6.9596
-6.8159
-7.5837
-7.0059
-8.851
7.1438
7.4797
5.2859
6.0791
5.2812
4.8157
6.5258
6.9998
2.9781
3.6635
1.441
8.1929
8.5236
8.3218
9.5715
8.003
1.2091
-3.4168
-4.8392
-5.0591
-8.6682
-6.4275
-6.3931
-7.7581
-9.2847
-9.2295
-9.1653
2.83
-3.0069
-1.3588
1.7271
-2.9939
-0.7031
0.4928
0.8714
1.7054
0.5384
0.9842
-0.3858
2.742
2.3673
1.5349
-1.2279
-1.9693
0.695
-0.6772
-2.0274
1.2396
-3.441
2.5294
1.2296
-0.3656
-0.4586
-1.6974
0.6922
0.6042
-1.7853
-0.6345
2.9604
-3.0112
0.403
0.679
3.5494
2.2902
1.6446
3.1676
2.8072
3.1956
2.6004
-2.2934
-1.3413
-1.6906
-1.37
-3.8082
-3.4879
-4.129
3.2984
1.606
-2.6024
1.6342
-0.6374
3.2042
2.9704
3.7477
-2.44
-2.6837
-4.0518
1.0357
0.2468
-0.421
-0.5114
0.1348
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0.2554
0.3361
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-0.1085
0.0702
0.6062
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0.0414
0.4016
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0.3739
0.5526
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0.5331
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0.9679
0.4846
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0.0201
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-0.3372
-0.0106
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0.0934
-1.4565
0.2584
0.6538
1.6039
-2.6144
-1.852
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0.3916
-0.1205
0.5487
0.8169
-1.3309
0.3911
0.8817
-0.3278
-0.8325
1.2573
0.6224
0.1654
-0.4658
-0.2217
0.2414
-1.5641
-0.7727
0.9213
-0.8809
0.2245
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032EB9B100000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
115.6603
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.905
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10299344 5 18411421734940177675
11007060 377 18187087295536193457
11135609 99 18413670202181540694
117089 54 17771920329188627022
11719270 70 18059855043574419878
12082328 90 18409444804828520157
13248334 5 17981322605781087537
13811026 1 18411978061647976786
13947934 56 18409444779080178801
14340393 91 18409728422177065649
15064986 266 18041009435859633465
15183329 4 18409726258272826617
15230672 131 18336257951977347883
19841028 212 18408882915611091506
20028762 73 18342458089788972294
2026 5 18342175583814590319
21267235 1 18342178868661834938
21792934 111 18130776833605827248
21792965 169 18339098033497827214
22149856 69 18201445769810569960
22956985 138 17057266349840775206
23522609 53 18054823720988946489
23559900 14 18270673290245286009
24771750 20 17831022686157712045
3004659 81 18333446530366186576
4046055 25 18260266348016249349
4073 2 17895479223431666619
4098825 35 18186799154243127421
4107672 100 18187079517440662485
439807 62 18413108338390354936
504579 68 18410305700779397628
54039377 194 18342459214843388462
9831232 110 18270123409771871046
999808 66 18188497986340695115
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
644.55
29.9
3.92
0.88
20.11
1.09
-0.13
19.57
-5.47
-1.35
0.13
-0.58
-0.54
0.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1385.636
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
361.9
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
2
35
15
28
8
38
32
20
5
13
37
30
23
36
22
6
34
1
31
3
9
41
33
42
16
17
12
26
43
29
18
40
4
27
21
14
11
19
10
24
39
25
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
38
1 -0.08
10 0.3
11 -0.14
12 0.12
15 -0.15
16 -0.15
17 0.57
18 0.05
19 -0.15
2 -0.57
20 0.06
21 0.17
23 -0.11
24 0.44
25 0.54
26 0.09
27 -0.15
28 -0.15
29 0.08
3 -0.57
30 0.08
31 -0.15
32 0.28
33 0.28
4 -0.36
42 0.15
43 0.15
44 0.15
5 -0.36
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
6 -0.48
7 -0.57
8 -0.49
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 8 donor
3 9 13 14 hydrophobe
5 1 7 21 23 24 rings
5 6 9 10 11 12 rings
6 11 12 15 16 18 19 rings
6 26 27 28 29 30 31 rings
33
0
0
0
0
0
0
0
1
3