60193884
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-0.3627
-3.673
-2.0129
5.6302
-1.5411
3.273
-2.0242
0.8713
0.9535
-0.1454
1.8806
-1.8175
2.2406
-2.3661
-2.5911
-2.5334
-0.5288
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-2.2487
-1.9918
-1.9293
-2.2209
-2.9013
3.637
4.1549
-1.908
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-2.2311
-2.4473
-1.5933
4.8273
-4.6967
-1.8954
-3.7882
-1.5817
4.6761
6.0812
5.7785
7.1837
7.0325
0.559
1.277
0.0975
-0.047
1.6491
1.6817
-0.9131
2.1405
2.9454
2.6709
0.0556
-0.1644
-3.2732
-1.611
-3.8873
-2.6376
-3.0107
2.8276
3.8181
4.0845
5.2001
3.8995
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3.6992
6.2135
8.1599
7.8993
6.4934
1.2185
1.4052
5.2272
-1.8981
1.6305
1.7108
-1.4487
1.9011
1.2478
1.1734
2.0219
3.0079
1.9092
-0.5199
0.8885
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0.2128
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0.1062
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3.8505
3.0285
0.4074
2.7534
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2.9447
0.2104
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1.8399
3.093
3.4319
2.2722
2.5926
0.9078
0.4648
-0.7577
3.7321
3.6083
2.7255
2.3666
4.0399
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0.4769
2.8402
2.5721
3.7267
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1.2741
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1.313
1.8916
4.1478
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3.3944
4.8048
-1.5407
-0.4461
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2.5341
1.381
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-2.4918
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967C5C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
125.6593
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.911
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10290309 65 18194690272171718430
10305334 12 17273714077789766003
10928967 22 18334010606150296026
11387372 6 17844830117709793982
11607047 403 18118684315177936553
12156800 1 16376397055362904921
12608794 3 18341625805950040709
13135754 10 17676779668981625441
13690498 29 18260550043817182980
14114206 34 16371548384787454596
14856354 85 17168152195489464544
14950920 106 17916586591194434538
15361156 5 17749382715671914764
15484559 13 16957566985545113333
20764821 26 17605844835561873050
22907989 373 13985202467241386011
3383291 50 18335126575743980111
469060 322 18041003972366515746
5080951 261 17678431144658588444
508706 21 18338782482177302278
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
784.76
12.16
5.57
3.76
30.25
2.77
-1.11
4.16
-4.61
-5.42
3.99
-4.61
-1.59
1.69
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1696.566
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
430.7
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
56
24
2
41
19
7
51
57
34
54
9
17
25
28
49
10
42
21
22
14
16
36
32
20
18
4
15
43
46
3
44
39
30
48
59
23
53
50
29
58
6
47
26
37
40
11
5
33
55
52
31
38
35
45
13
27
12
8
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 -0.53
40 -0.15
5 -0.66
6 -0.81
66 0.15
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 0.4
75 0.15
76 0.15
77 0.15
78 0.15
79 0.45
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.2
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 donor
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
40
3
3
0
0
0
0
0
1
3