3033985
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
35
17
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
3
-1
7
1
1
2
3
4
5
5
5
6
6
7
8
8
8
9
9
9
10
11
13
13
14
14
15
15
16
16
16
17
18
19
20
20
21
21
22
22
23
19
12
7
7
11
12
25
9
10
17
10
11
14
12
16
24
13
15
19
20
17
26
18
27
28
29
30
18
31
21
22
32
23
33
23
34
35
1
2
1
2
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
2
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
9
6
16
12
24
2
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
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25
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34
35
1.8574
3.1027
-5.0388
-3.989
0.901
2.0253
-3.981
-0.309
2.0779
0.9343
-0.2765
2.099
0.951
-1.5458
-1.4797
3.3472
-2.7364
-2.7027
1.3537
0.5495
1.3552
0.551
0.9537
1.2257
0.8415
-1.5775
-1.4778
3.3188
4.2424
3.4605
-3.6079
0.244
1.6662
0.2408
0.9552
-1.1014
3.103
0.5488
-1.058
2.5684
0.3614
0.0087
0.618
1.782
-0.1523
1.8484
2.5189
-1.6189
0.0262
2.4111
2.0397
0.6232
1.8056
-2.1307
-2.4713
-3.5102
-3.8506
-4.37
2.1152
3.2498
-0.9077
3.3475
1.495
1.7118
3.1065
2.2918
-2.0816
-3.9312
-4.5202
-5.444
-2.3544
-0.5548
-0.0764
0.9891
-0.8268
0.8917
0.3283
0.1363
1.1847
0.4367
-0.5385
-0.1432
0.1667
0.4413
-0.9906
1.9907
0.0288
-0.7025
-1.0623
1.1904
-1.27
0.9825
-0.2477
1.7898
-1.5795
0.9926
-1.5449
2.9406
1.4496
2.211
-1.0571
2.158
-2.2228
1.7793
-0.4092
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002E4B8100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
91.1553
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.764
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
104564 63 17257937520597404066
11578080 2 16592511528826475406
12035758 1 18341059600902045970
12363563 72 17192891018241254855
12553582 1 17617944625896428651
12788726 201 17255678019991753458
12839892 36 18265597948596705803
13140716 1 18339912809583211435
13533116 47 18271812268770312153
13681431 1 18054219930380404064
14115302 16 17108758544425399559
14787075 74 18266187119547788030
14863182 85 18263656215541695285
15338160 23 17046517914546028192
15906896 17 17762892564975493114
17138139 8 17123350614800382711
19591789 44 18408886265199953938
20028762 73 17838623610694167863
20775438 99 17758072023201343845
20905425 154 17908137686275094860
21452121 199 17902231113663005310
21524375 3 18268698584076815544
21731228 192 18197761388092812520
22182313 1 18042395830208111285
22620623 9 17402640909093499068
22956985 138 18262505997103534650
23184049 29 17687738338013670843
23419403 2 17050548577932764302
23557571 272 17046253507848036658
23559900 14 18190174594763202829
23598288 3 17689148337681326768
25147074 1 17321247349103026008
2748010 2 18046370748787532291
5845 1 13047601455637703688
59554788 248 18189595280683982925
6438718 38 17622443165909698244
6669772 16 18272082817170685246
7364860 26 18342173319695957249
81228 2 17404271475893523968
84936 31 18059845126167521597
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
442.65
5.5
5.13
1.57
2.28
3.59
0.29
-6.89
0.96
-0.5
-1.65
-1.09
0.54
1.04
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
962.626
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
240.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
5
7
6
4
8
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
30
1 -0.18
10 0.28
11 0.12
12 0.57
13 0.09
14 -0.15
15 -0.15
17 0.13
18 -0.15
19 0.18
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
25 0.37
26 0.15
27 0.15
3 -0.52
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.52
5 -0.55
6 -0.7
7 0.91
8 0.09
9 0.31
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
6 13 19 20 21 22 23 rings
6 8 11 14 15 17 18 rings
7 5 6 8 9 10 11 12 rings
23
1
1
0
0
0
0
0
1
3