700999
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
16
7
7
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
1
2
2
2
3
3
3
4
4
5
5
7
7
8
8
9
9
10
10
11
11
12
12
13
13
14
14
15
16
6
4
6
17
5
6
18
7
9
8
10
11
19
12
20
13
21
14
22
15
23
16
24
15
25
16
26
27
28
2
1
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
2
1
2
1
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
25
26
27
28
0.8184
-1.3816
0.5967
-2.3338
1.9565
0.0192
-3.6005
2.3198
-2.019
2.8888
-4.5523
3.6578
-2.971
4.227
-4.2376
4.6115
-1.7671
0.0049
-3.8591
1.5856
-1.0992
2.6227
-5.539
3.9572
-2.7356
4.9675
-4.9809
5.6529
-2.976
-1.533
-0.2488
-0.5142
0.1512
-1.5054
-0.7189
1.2865
0.7093
-0.6034
0.2997
1.68
1.7279
-0.21
1.5232
0.9318
-2.453
0.4791
-1.667
1.8765
0.8943
-1.4537
0.14
2.5694
2.6717
-0.7827
2.3141
1.2404
-0.2304
-0.0093
-0.0079
0.0357
-0.0205
-0.033
-0.5114
-0.7234
0.6271
0.6697
-0.467
-0.7363
0.6715
0.6567
0.1246
-0.0462
-0.2136
-0.3941
-0.976
-1.2649
1.1707
1.2871
-0.8917
-1.283
1.1552
1.2076
0.1648
-0.0529
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000AB24700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
70.0196
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.41
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10465860 228 18267871592350508866
10498660 4 18342740702145708057
12173636 292 18268425926768443678
12507557 5 17968095356322816669
12633257 1 17458334222250401186
12788726 201 17828758787690004170
13380535 76 18409449176372517339
13583140 156 17167863092903790571
14252887 29 11891329820948014496
14415576 193 18411139099773878862
14739800 52 18055337284009905344
14897335 6 18412825759448852023
15196674 1 18410855455849064265
15536298 74 18200594670527912359
17834072 32 18411142471439510504
18186145 218 17987817249224553478
20233049 118 18272647961456866520
20300324 65 18060698420700881469
20715895 44 17831005837565141653
212916 134 18200012032950659450
21524375 3 18409446994354908187
2255824 54 18194685860881387915
22950370 63 9007060188174418808
231179 274 17822004281237219598
23366157 5 18118689820202884051
23402539 116 18201430410981073716
235170 7 15626226805538504949
23557571 272 17417816183795612431
23559900 14 18129378190106047006
2838139 119 17460291293309196957
3091708 16 9120632008203906995
3268164 11 17775277283789041157
351380 180 18130783477635202136
474 4 18334294240883249659
4921388 177 15554437548688800909
5104073 3 18114741641957109392
6328613 192 18335427911330442852
633830 44 18413110541381543630
7364860 26 18127975195893963390
81539 233 18410291372056425686
9981440 41 18409728473864230043
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
323.16
9.69
2.34
0.83
0.61
1.34
0
-4.9
-0.19
-0.25
-0.21
-0.15
-0.12
-0.88
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
676.154
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
182.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
8
2
5
7
4
3
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
28
1 -0.38
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.37
18 0.37
19 0.15
2 -0.55
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.55
4 0.12
5 0.12
6 0.5
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 1 acceptor
1 2 donor
1 3 donor
6 4 7 9 11 13 15 rings
6 5 8 10 12 14 16 rings
16
0
0
0
0
0
0
0
1
2