60193843
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8
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10
42
2
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11
43
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1
12
5
23
22
48
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10
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-0.5411
-3.7899
-2.2333
5.6468
-1.6373
3.0729
-2.0244
0.7386
0.7922
-0.224
1.6632
-1.9409
2.1299
-2.4263
-2.6839
-2.6131
-0.7111
-3.0634
-2.2792
-2.1815
-1.9107
-2.4101
-2.9878
3.4562
3.9047
-1.868
-4.4184
-2.2541
-2.6951
-1.5183
4.6871
-4.905
-1.8623
-4.0452
-1.5003
4.5962
5.9182
5.7362
7.0582
6.9674
4.3571
0.3914
1.1512
0.0498
-0.0999
1.4014
1.4376
-1.0346
2.0546
2.7967
2.591
-0.1652
-0.3059
-3.4672
-1.8235
-3.976
-2.6762
-3.1133
2.6722
3.5989
3.6355
4.9635
3.7946
-2.3562
-2.3469
-0.8008
-5.1077
-2.5331
-2.0412
-1.2319
-5.9555
-1.8408
-4.4243
-1.1987
-2.5291
3.612
6.0035
8.0166
7.8589
3.6492
3.9825
4.471
1.314
1.2741
5.1166
-1.8075
1.5112
1.9274
-1.5827
1.9071
1.3487
1.0896
2.211
2.8504
1.9143
-0.6056
0.7748
-1.2297
0.3699
-0.5272
-2.6103
0.2396
-2.7994
3.7557
2.7674
0.6752
3.0297
-1.3996
-0.6237
-3.7188
0.9194
-4.0429
0.0697
0.0503
-4.9686
0.8241
-5.1261
-0.5957
0.1732
-1.1575
-0.3887
-1.0539
-1.8757
2.9457
0.3151
1.1918
0.0368
2.0901
3.2637
3.273
2.2044
2.6503
0.9265
0.6972
-0.6095
3.6215
3.59
2.457
2.0621
3.7465
-0.0893
0.8206
3.9643
2.8649
3.1843
-2.2325
-0.476
-1.3896
-1.2164
-3.6122
1.5286
-4.1743
-0.025
-5.8251
1.3535
-6.1055
5.6613
-0.6706
0.6887
-0.3081
-1.4895
-2.439
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-2.4289
0.9516
-1.032
-1.5808
-1.8218
-1.8426
1.1307
-1.767
-1.0238
0.4255
-1.9268
1.3426
-2.3411
-1.6728
-0.8842
-1.2507
0.3418
2.0072
1.5322
0.1942
2.3213
-1.1371
-1.2041
-3.4444
1.7888
1.6215
-3.1983
1.8855
1.0662
3.4381
-1.6447
1.1682
3.0041
0.5738
3.7773
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1.8161
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1.2414
0.0186
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0.3604
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2.4004
1.1219
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2.8983
1.7257
-0.958
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1.7241
2.869
1.1158
1.3981
2.7011
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1.2879
2.1107
4.058
-2.6828
3.2691
1.2425
4.6466
-1.1243
-0.8315
-0.5011
2.769
1.7457
-0.4242
-1.811
-2.6898
-3.3666
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967C3300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
137.7382
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.912
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10290309 65 18265902346041735366
10305334 12 17489041339841101531
10928967 22 18260826021231019930
11387372 6 17987817211118811798
11607047 403 18117836600334478313
12156800 1 16231153768399181401
12608794 3 18340216240696444005
13135754 10 17604156930351704161
14114206 34 16154246404184491508
14856354 85 17023189283880093065
14950920 106 17987236823175636896
15361156 5 18269257097830550716
15484559 13 16884660581536744077
17974551 9 17489597787366796474
20764821 26 17387699538135563458
22907989 373 13696406946471209811
3383291 50 18261943086157532327
469060 322 18040441022386668698
5080951 261 17605528030442277940
508706 21 18337938065805443366
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
805.34
12.33
5.55
3.85
27.5
3.48
-0.43
2.89
-5.44
-5.11
3.37
-4.15
-1.97
2.37
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1735.5
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
443.9
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
11
43
36
2
51
20
25
52
39
69
88
63
31
29
7
16
67
46
84
35
18
27
73
89
90
82
28
41
15
38
50
61
91
6
65
79
60
59
32
93
19
70
92
14
56
45
48
62
66
72
33
71
42
58
77
26
76
22
83
17
80
53
21
78
49
37
4
64
86
57
81
74
47
5
68
3
34
9
75
13
8
23
24
55
10
85
44
40
30
12
54
87
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
50
1 -0.56
10 0.3
11 0.27
12 0.3
14 -0.24
15 0.71
16 -0.05
17 0.42
18 0.05
2 -0.57
20 -0.14
21 -0.15
22 0.28
24 0.41
25 0.27
26 0.26
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.08
39 -0.15
4 -0.36
40 -0.15
41 0.28
5 -0.66
6 -0.81
67 0.15
68 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.15
74 0.15
75 0.4
76 0.15
77 0.15
78 0.15
79 0.15
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 6 cation
1 7 cation
5 7 14 16 19 21 rings
6 18 20 27 29 32 34 rings
6 19 21 28 30 33 35 rings
6 31 36 37 38 39 40 rings
41
3
3
0
0
0
0
0
1
1