45356234
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
9
9
9
10
10
10
11
11
12
12
14
14
15
15
15
16
17
11
12
13
13
14
16
17
18
10
11
14
19
12
15
20
13
17
13
18
16
21
16
22
23
24
18
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
9
10
14
11
19
2
1
10
9
12
15
20
1
1
11
1
9
13
17
1
1
12
2
13
10
18
2
1
14
5
16
9
21
2
1
16
6
14
15
24
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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24
-0.7774
-1.9249
-1.8827
-3.3686
2.9982
4.0623
-0.3959
-1.0942
0.6855
0.3524
-0.5865
-1.0541
-1.7247
2.039
1.5429
2.6899
-0.6439
-0.9172
0.779
0.297
1.9337
1.7477
1.3783
3.0479
2.8756
-2.3489
0.9155
0.5806
2.1195
-1.1928
0.9559
-2.2768
0.7196
-0.761
1.1438
-0.9844
0.4157
0.6458
-1.605
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0.3273
-0.938
1.3144
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0.5208
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-2.0529
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-0.2615
1.1474
2.4172
-0.0238
0.2403
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-2.9241
-2.0512
0.7122
1.1188
-0.0934
0.4812
0.7018
-0.0053
0.6562
0.6157
-1.3706
-1.0286
1.6314
2.2143
-1.086
1.3543
-0.3284
1.6324
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.04.19
02B414CA00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
81.3299
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.266
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18271810188950819913
10948715 1 18342176652722564689
12423570 1 15296087156725096743
13024252 1 17385726841974968051
13140716 1 18334010631460605330
13299463 15 17832105645075246934
13538477 17 17846211211033815384
14142880 1 18122893480899746008
14181834 199 15724192419721131827
144361 1 14872951775948477759
14817 1 12805068732493194263
15881359 60 17823951537910472341
16945 1 18263095326629270114
22112679 90 16551171420625329143
2334 1 18191025814336690170
23419403 2 16743090084030996577
23559900 14 18409166594206503794
2748010 2 18262517129779337818
430814 3 17487052250275659955
5845 1 14454381254118173703
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.39
4.39
2.63
2.14
3.73
0.23
-1.1
-0.34
0.85
-0.18
-0.25
-1.23
-0.05
-0.14
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
767.34
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
225.9
Conformer
RMSD
7
2010.04.19
0.6
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings
18
6
6
0
0
0
0
0
1
1