5395891
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
8
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
6
6
6
7
8
8
9
9
10
10
11
11
11
12
12
7
14
13
24
14
5
6
8
7
9
11
15
16
10
14
17
12
18
13
19
20
21
22
13
23
1
1
1
1
2
1
1
2
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
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
-0.4239
4.1056
-2.5896
-1.4135
0.0323
-1.9287
0.4819
-2.2517
0.9966
1.8377
-2.1925
2.3594
2.7792
-1.7929
-2.8773
-1.2722
-3.326
0.7253
2.1542
-2.5992
-1.2746
-2.9184
3.084
4.6123
-1.8856
-0.3875
-2.6194
0.7381
0.4989
2.1335
-0.8093
-0.3045
1.5131
-1.1236
2.8258
1.2135
-0.1028
-1.6903
2.0926
2.7364
-0.1626
2.5562
-2.153
3.8275
2.9359
2.2723
2.0217
0.4393
0.1094
0.1581
0.0885
-0.2655
-0.1616
-0.4644
0.0229
-0.18
-0.2368
0.1317
0.8579
-0.1294
0.0544
0.0149
-1.0176
-1.0997
-0.2509
-0.3683
0.275
0.6839
1.4447
1.4634
-0.189
0.0822
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005255B300000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
39.9186
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.398
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10967382 1 18049721819594572356
12491281 212 18336552603486026072
13140716 1 18265900331368926091
13380535 21 18266468602792004206
13380535 76 18268706113149184541
14817 1 14392429512301646333
15309172 13 18048602521126771465
15906896 17 18201152157725746285
16945 1 18410576184190570014
193761 8 18265895761413206359
19973954 147 18410011074100791852
20510252 161 18341330101678087464
20871998 184 18272370909826998263
21501502 16 18335707182276488108
21524375 3 17984697810309550133
2334 1 17977385258925289135
23402539 116 18342444933854992109
23419403 2 16534754556396830309
23552423 10 18042402602706378854
23559900 14 18198626524373662678
2748010 2 18122337149558862943
305870 269 17834679288284928329
528886 8 18193831553151860496
54173680 148 18409448085413614978
6992083 37 18187369779150229892
81228 2 18335988644267810273
8809292 202 18260548978011555842
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
270.51
4.69
2.82
0.69
3.39
0.14
-0.03
-0.37
-0.32
-2.77
-0.33
-0.17
-0.21
-0.29
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
583.398
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
149.1
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
2
1
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
18
1 -0.23
10 -0.15
12 -0.15
13 0.08
14 0.71
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.15
24 0.45
3 -0.57
4 -0.17
5 0.03
6 0.14
7 0.08
8 -0.14
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 11 hydrophobe
1 2 donor
1 3 acceptor
6 1 4 5 7 8 14 rings
6 5 7 9 10 12 13 rings
14
0
0
0
0
0
0
0
1
3