3573441
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2.8274
-3.8011
2.3007
-3.2592
1.6365
-2.2957
0.3714
-1.1407
6.1812
-5.14
5.5606
-3.9949
5.1673
-4.6432
6.6012
-4.5171
4.4934
-4.4684
3.5463
-4.0018
4.8886
-4.3557
3.265
-3.7103
3.9343
-3.8918
5.9731
-3.3806
3.5703
-4.0094
2.5333
-2.8754
2.8855
-3.6954
1.7691
-2.3631
0.771
-1.8762
-0.4182
-0.4379
6.681
6.973
-5.8248
-5.7419
4.7606
5.0924
-3.3866
-3.3311
7.0823
7.3858
-5.1923
-5.0969
4.7009
-4.7026
5.402
-4.4871
3.7203
-3.6827
5.207
5.5078
6.7352
-2.8022
-3.7768
-2.7013
4.6033
3.5543
-3.3409
-5.0572
2.1625
3.6
-2.0761
-3.7445
2.7187
3.5005
-4.2419
-3.9751
2.0439
1.9925
-2.1905
-3.085
0.4555
1.3007
-2.4929
-1.9919
-0.0937
-0.1145
-0.2878
-1.0966
1.2898
0.9859
1.189
1.1355
3.0707
2.5086
2.7561
2.8156
-2.3075
-3.7676
-3.6334
-4.6676
-1.3856
-2.4871
-4.5537
-5.9585
-0.4778
-1.3707
0.3865
-0.1636
-1.4405
-2.4072
0.3313
-0.0829
-0.5882
-1.2108
-5.8468
-6.8259
1.9663
0.9032
1.7296
1.2153
3.3061
2.2571
3.0447
2.6203
4.2025
3.5906
3.9035
3.9672
-1.8148
-2.5064
-3.5542
-4.305
-3.4314
-4.1431
-4.1239
-4.911
-4.0438
-4.7883
-5.7206
-6.5243
-0.4601
-1.4663
-2.1522
-3.2707
-0.6664
-1.1944
-5.647
-6.3972
-6.4902
-6.2995
-7.7441
-7.107
2.1492
1.3592
0.1465
0.6576
1.0225
1.9307
0.4925
1.0225
3.8131
3.9391
3.0561
2.2411
3.59
3.6601
2.7298
3.3729
4.3174
5.1048
4.4738
3.2916
4.757
3.785
4.1357
4.842
0.681
-0.5767
-1.8932
1.9753
2.5894
-2.4796
-3.3301
2.923
0.2682
-0.1504
0.7337
-0.6382
-0.3208
0.4315
1.3715
-1.2686
0.4967
-0.3866
-0.0582
0.1501
-1.686
1.7892
-1.4314
1.5252
-2.243
2.3363
1.8665
-1.7857
1.7027
-1.9885
-3.1991
3.35
1.9383
-2.6103
-3.2788
3.6349
2.5
-3.3113
-3.0174
3.3904
1.1124
-0.4656
-0.9815
0.594
1.4575
-0.118
-1.3725
0.2012
2.2142
0.643
-2.0986
-0.5301
1.5632
-1.4428
-2.3275
2.4363
-3.3046
3.4014
2.6224
1.0425
2.3171
-2.5517
-2.2307
-0.9745
1.3828
2.6144
-2.4168
-2.1954
-3.9493
-3.3552
3.553
3.9893
0.9803
2.5862
-2.0976
-3.6698
-4.1874
-2.399
4.7116
3.2996
1.4568
2.8254
-3.1114
-4.3592
-3.6228
4.4215
-1.9544
3.3613
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
003686C100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
108.7974
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.941
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11146346 29 16979280579488849383
12655364 74 14668375835474755887
12655387 17 17773065084391165435
14040222 380 16478833464097021575
14295343 760 17975956977016463893
14950920 106 18131359634691926487
15274700 34 16558763317373554161
15320294 125 17907042598015618248
15538507 19 18130795572854620482
18603816 31 17683807614568546240
19315092 285 17909287006692071397
21772528 278 16405622516548164009
4394409 98 18053101723029241913
44880168 125 18041277656509110109
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
776.23
15.19
9.62
4.91
11.88
14.35
0.14
25
-2.13
-2.01
0.37
-1.64
-7.6
-3.64
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1565.83
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
452.8
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
60
94
97
9
99
27
49
77
20
57
28
13
70
63
48
83
89
5
30
65
68
88
85
61
81
53
45
26
18
14
92
42
72
66
4
43
17
95
80
29
40
50
51
78
54
24
87
67
84
100
22
2
69
8
31
37
58
15
38
71
41
64
62
79
34
96
32
86
16
73
6
19
3
21
59
12
36
74
93
35
46
39
25
98
23
91
11
52
47
33
7
44
76
82
75
90
55
10
56
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
40
1 -0.36
10 0.14
13 -0.14
14 -0.14
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 -0.15
29 0.28
3 -0.36
30 0.28
31 0.28
32 0.28
33 0.28
34 0.28
35 0.28
36 0.28
37 0.28
38 0.28
39 0.28
4 -0.36
40 0.28
5 -0.56
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.56
7 -0.56
8 -0.56
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
12
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 28 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 13 17 19 21 23 25 rings
6 14 18 20 22 24 26 rings
40
0
0
0
0
0
0
0
1
1