45280985
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
9
9
9
8
7
7
7
7
7
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
5
5
5
6
6
7
8
8
9
10
10
10
11
11
11
12
12
13
13
14
14
15
16
18
18
18
17
17
17
12
13
6
10
11
7
27
14
9
15
16
12
19
20
13
21
22
23
24
25
26
15
16
17
18
28
29
30
1
1
1
1
1
1
1
1
1
1
2
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
-1
6
14
16
15
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
23
24
25
26
27
28
29
30
-1.9228
-3.9264
-3.3635
4.7579
2.2035
1.0438
-0.0683
-3.1191
-2.2505
3.3819
2.3448
4.6367
3.6229
-1.0631
-2.4382
-1.0633
-2.9112
0.135
3.3062
3.4712
2.3931
1.4952
5.5256
4.6299
3.5797
3.7673
1.0809
0.9377
0.4581
-0.1434
-2.1126
-1.3757
-1.847
-0.5581
-0.2547
0.5515
-0.1857
1.1067
2.28
0.4442
-0.4651
-0.3647
-1.2538
0.512
0.0852
1.9423
-1.3041
2.7996
0.5628
1.4444
0.4969
-1.0295
0.1769
-1.3392
-2.2597
-1.3658
0.8654
2.4864
2.8935
3.8116
0.5412
0.9806
-1.0728
-0.712
0.4905
0.742
0.6068
-0.5259
-0.557
1.0185
-0.9569
0.6984
-1.2312
0.1743
-0.1046
-0.1541
0.0846
-0.0225
2.106
0.5728
-1.4849
-1.3592
1.0372
1.2019
-0.7959
-2.3105
1.7135
-0.6939
1.0168
-0.3415
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.04.19
02B2EED900000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
57.6036
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
31.652
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10989021 7 18336550537554184409
12173636 292 17903913357753162429
12236239 1 17168144499124139832
12363563 72 18337112374973828515
12553582 1 18335135436108972411
13296908 3 18131067121759950450
14386348 63 18131632266299339278
17357779 13 18270098223887753775
19141452 34 18059859497734963335
200 152 15502373430776616234
20279233 1 18131064905393366958
20645476 183 17676771955425615709
20645477 56 18265052444516129925
20693207 138 17916037771920859078
20871998 22 18267586982253432961
20871999 31 18335137575002328461
21061003 4 17489585675237157888
21079973 296 18413384341636518904
21728266 224 18189034453013864898
22213442 358 18411980294941488100
23402539 116 18187642484277916862
23557571 272 18413108342722303952
23559900 14 18269551629676327150
2748010 2 18191007097180820485
3268164 11 18113894944683094948
573450 72 18041830711000215362
6049 1 18130784547303618176
633830 44 15647907989969988912
7364860 26 18052819440166344321
77492 1 17168143395428366624
81228 2 18337118886149517929
9709674 26 18057322791049193062
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
317.84
8.31
2.33
1.04
6.14
0.94
-0.07
-3.72
-0.34
-2.3
-0.27
0.55
-0.24
0.92
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
661.612
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
182.4
Conformer
RMSD
7
2010.04.19
0.6
Diverse Conformer
ID List
6
2012.02.08
3
15
14
1
13
8
2
11
6
9
7
12
4
10
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
19
1 -0.34
10 0.27
11 0.27
12 0.28
13 0.28
14 0.45
15 0.39
16 0.39
17 1.08
18 0.06
2 -0.34
27 0.36
3 -0.34
4 -0.56
5 -0.54
6 -0.31
7 -0.5
8 -0.45
9 -0.45
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 4 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 8 9 14 15 16 rings
6 4 5 10 11 12 13 rings
18
0
0
0
1
1
0
0
1
3