235974
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
36
37
38
39
8
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
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
13
13
13
14
14
14
15
15
15
17
17
18
18
5
15
16
5
6
10
5
7
11
8
19
20
9
21
22
13
23
24
14
25
26
12
27
12
28
16
29
30
31
32
33
34
17
35
36
18
37
38
39
1
1
3
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
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
29
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35
36
37
38
39
-1.568
5.093
0.6209
0.315
-0.2209
0.0658
-0.5701
-0.018
-0.7817
1.9985
1.6925
2.5343
-0.6152
-1.656
-2.3242
3.9456
-3.7551
-4.7564
-0.9191
0.7002
-1.5402
-0.1228
0.9811
-0.6306
0.1852
-1.2474
2.6545
2.1099
-1.6316
-0.0092
-0.6604
-1.2008
-2.6452
-1.7898
-2.2114
-1.9675
-3.9865
-5.7773
-4.5787
-0.2487
0.6111
-1.184
1.2122
-0.0748
-2.5696
2.4119
-3.1117
2.8725
-1.0063
1.39
0.2807
-4.5093
4.1139
-0.3269
0.4629
-0.5731
0.249
-2.628
-3.2351
2.2385
3.232
-3.1333
-2.4444
3.0867
2.0694
-1.8723
2.3944
-4.5136
-5.2122
-4.8706
4.9485
3.9235
4.4188
0.5931
-1.1524
-1.4806
0.0122
1.1658
0.0416
-0.5757
-0.1654
-0.129
-0.0833
-0.1181
-0.0424
1.3148
1.4058
-0.2929
-0.2567
-0.3387
1.3583
1.4839
-1.1642
-0.4693
-0.818
-1.1508
-0.5898
-0.7191
-0.5162
-0.6205
1.767
1.9334
1.8773
1.99
-0.3545
-0.2899
0.9517
0.7778
2.3904
0.9412
1.0557
2.5265
-1.7483
-1.7899
-0.2665
-0.8715
-1.7021
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000399C600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
36.9897
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
108231 29 18268708488287269461
10906281 52 18200049454869119660
11680986 33 17764585808508127624
12293681 160 18341604919360881329
12788726 201 18343303660963156304
12954195 1 17844821291214338812
13140716 1 18122916588398161840
13149001 5 18122616429759825839
14115302 16 18187651370470378804
14178342 30 17835221360581438322
14943834 7 17907292148568663787
16945 1 18131059433800152358
187816 3 18411698815848898700
20510252 161 18272088284247652864
20600515 1 18048289405389832952
21029758 11 18200590418536812436
21421861 104 17974566897401890867
21501502 16 18124878958649852932
229495 10 16525844766937007631
2334 1 17762906867601489908
23402539 116 18342730849664278692
23558518 356 18268165162208196430
23559900 14 18338233899364064060
25 1 18336254717492207071
25147074 1 18192999214765750892
266924 1 18124308311845868871
2748010 2 17909554200843857132
283562 15 18411981329997061880
3084891 72 18411415133375425438
352729 6 18337122275379835198
3759504 43 17822289140748886534
394222 165 17386274416140622920
58807428 26 17976820892297305354
59554788 281 18334018259607644958
7226269 152 18340195388872873632
81228 2 18271822219439565752
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
359.58
6.16
4.87
1.29
0.96
1.87
-0.41
-1.81
3.49
-2.04
-4.16
-0.81
-0.02
-1.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
723.523
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
210.3
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
12
21
9
16
22
6
23
20
24
4
7
19
3
13
15
17
18
14
25
8
10
11
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
19
1 -0.36
10 -0.15
11 -0.15
12 0.07
15 0.42
16 0.48
17 -0.29
18 -0.3
2 -0.56
27 0.15
28 0.15
3 -0.14
37 0.15
38 0.15
39 0.15
4 -0.14
5 0.08
6 0.14
7 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 13 hydrophobe
1 14 hydrophobe
1 18 hydrophobe
1 2 acceptor
6 3 4 5 10 11 12 rings
18
0
0
0
0
0
0
0
1
1