754607
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
17
8
8
8
7
7
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
2
3
4
5
5
5
6
6
6
7
7
7
9
9
9
11
11
13
13
14
14
15
16
16
17
17
18
18
19
20
20
15
8
10
12
8
9
10
10
12
24
8
11
12
14
21
22
13
23
15
16
20
25
17
18
26
19
27
19
28
29
30
31
1
2
2
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
2
1
2
1
1
1
1
2
1
1
1
1
7
8
12
11
13
23
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
-1.9644
-0.2426
4.265
1.121
2.0213
2.6591
0.3279
0.6451
2.3828
3.0661
-0.9575
1.372
-2.0681
2.522
-2.6168
-2.6473
-3.7013
-3.7318
-4.2588
1.8062
3.3377
1.63
-1.2298
3.4065
3.263
-2.2536
-4.1241
-4.1658
-5.1031
1.9597
1.0596
-0.0346
-1.017
0.1959
3.4053
-0.465
1.7572
1.2177
-0.1897
-1.837
0.4641
1.5798
2.2417
0.699
-2.6327
-0.088
0.6077
-0.9319
-0.2363
-1.0059
-3.7303
-1.8477
-2.2672
2.6
2.4311
-2.3077
1.1986
-1.539
-0.2943
-1.6631
-4.2716
-4.1052
-2.5609
0.5639
0.3743
-0.5267
0.4504
-0.0705
0.002
0.3623
0.7932
0.2607
-0.1197
-0.2279
0.0728
-0.4619
-0.9604
1.3531
-0.7208
1.5925
0.5557
-0.7321
1.3301
1.4637
-0.3791
-0.2136
-1.1882
2.1782
-1.5173
2.5863
0.7424
-1.6593
-0.041
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000B83AF00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
52.8246
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.596
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11582403 64 15733385368059452005
12236239 1 17988646345854197497
12363563 72 18115302246468217506
12553582 1 18195248802139256214
13140716 1 18120655996369813984
13965767 371 17198864802570654977
14863182 85 18336838549871916470
15375462 189 18060137660864257361
15422964 175 18336550404230453842
15635459 17 18187364333152602683
16945 1 18336547204501242200
1813 80 18127426561187638390
18927931 339 17833266420460457050
200 152 18340198691729065449
20645477 70 18335410301373321663
22112679 90 17560237063129331133
22445834 79 18202283610851157521
2255824 54 18266184009563957260
2334 1 17759807343900932616
23557571 272 16732693957204604453
23598288 3 17560799875711987433
23598291 2 17987805107204347207
238 59 17829004957860760463
2748010 2 18191857925548254260
7097593 13 18200325324870849881
7364860 26 18411143558166002104
77492 1 17988368190750316353
81228 2 17616795653193319288
8272917 22 18410863174532945173
84936 31 18190185765988957893
9709674 26 18334018302425481835
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
385.89
6.9
3.14
1.43
1.94
0.85
-0.64
2.32
1.33
-3.52
-0.76
1.51
0.2
0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
818.952
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
214.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
3
5
6
2
7
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.18
10 0.69
11 -0.18
12 0.62
13 0.03
14 -0.29
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.3
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 0.44
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 anion
6 13 15 16 17 18 19 rings
6 5 6 7 8 10 12 rings
20
0
0
0
1
0
1
0
1
3