4054
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
7
6
6
6
6
6
6
6
6
6
6
6
6
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
2
2
2
3
3
3
3
4
4
4
5
5
5
5
6
6
7
7
8
8
9
9
10
10
11
11
12
12
12
13
13
13
4
33
34
6
7
9
12
6
8
10
13
7
8
11
9
10
11
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
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
1
1
1
1
1
1
1
1
1
1
1
2
6
7
9
12
3
1
3
6
8
10
13
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
0.1919
-1.3184
1.2234
0.0929
-0.0002
-0.0934
-1.2088
1.3011
-1.2978
1.2046
0.0923
-2.6135
2.4258
0
-0.1603
-0.0953
-1.2327
-2.08
2.2395
1.3266
-1.3813
-2.1624
2.133
1.1567
-0.7527
1.0052
-3.492
-2.6444
-2.7065
2.3861
2.4543
3.3679
1.0372
-0.5887
2.8305
-0.6502
-0.8134
1.4598
0.0345
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0.7989
0.6374
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1.4717
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0.0517
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0.7967
1.382
1.1036
0.6317
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1.9473
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3.2719
3.3846
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1.7771
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1.2718
1.274
1.2389
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2.8728
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-1.9025
-0.4748
-0.471
-1.9006
1.6753
1.6507
1.6544
1.6776
1.6198
1.6217
-0.4279
-1.8651
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-1.8605
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Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000FD600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
33.3167
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
42.892
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10702982 57 16905589003412514113
12326174 3 18045767142546898027
12423570 1 13323722871388121576
12725867 57 18199443593675352295
13024252 1 16229185728173513150
137420 1 12955252808063392475
13898156 1 17342139005678629259
141345 1 9278519691818623803
144361 1 18267294520423097559
14817 1 11223048495646644835
16945 1 18048898555852198327
23419403 2 17271688794503266090
241688 4 18338798918357253939
2748010 2 18339908355738853831
369184 2 17243893093714889990
5084963 1 17329711431818584409
528886 8 18339359639412617831
535629 181 17969798366690177886
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
262.55
2.36
2.17
1.53
0.04
1.13
-0.64
-1.61
0.63
-0.04
0.68
0
0.15
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
567.277
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
140.8
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
4
1 -0.99
33 0.36
34 0.36
4 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 cation
1 1 donor
6 2 3 4 6 7 8 rings
6 2 3 5 6 9 10 rings
6 2 4 5 7 9 11 rings
6 3 4 5 8 10 11 rings
13
2
0
2
0
0
0
0
1
1