796732
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
16
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
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
11
11
12
12
13
13
14
14
14
15
16
17
17
17
10
4
10
29
10
11
30
5
6
18
7
19
20
8
21
22
9
23
24
9
25
26
27
28
12
13
15
31
16
32
15
16
17
33
34
35
36
37
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
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
29
30
31
32
33
34
35
36
37
0.0999
1.8397
-0.361
2.4289
3.6981
2.7424
4.8513
3.8933
5.1423
0.4898
-1.7707
-2.3106
-2.57
-4.5193
-3.6966
-3.9561
-6.0014
1.7202
3.4834
4.0174
3.0097
1.8549
4.6232
5.7506
4.1259
3.5872
5.5386
5.9211
2.4799
0.0956
-1.6784
-2.1807
-4.1236
-4.5878
-6.4093
-6.2822
-6.4709
-2.492
-0.8559
-0.0823
0.3045
-0.1081
1.4065
-0.4806
1.0373
0.631
-1.0878
0.0632
1.3253
-1.0605
0.3474
1.4687
-0.9172
0.5004
0.6823
-0.9545
0.7243
2.3237
1.642
-1.4096
-0.6775
1.8899
0.2145
1.5053
0.3031
-1.5563
0.8063
2.2047
-2.0498
2.4593
-1.7958
0.6605
1.3491
-0.39
-1.0679
0.026
0.2123
0.6978
1.4552
-0.3229
0.5223
-1.2601
-0.4826
-0.2326
0.1469
-0.0232
0.255
0.0196
-0.0874
0.1907
-0.0491
1.4416
2.1188
2.0953
0.2176
-0.9219
-0.0127
1.1174
-1.9083
-1.9174
0.0488
-1.1802
-0.3348
0.3927
-0.1084
0.4614
-0.2195
0.2928
0.9538
-0.6819
-0.481
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000C283C00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
44.137
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.414
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10354089 29 17603868910145124792
10670039 82 18340219483618792684
12107183 9 17320123235237349616
12236239 1 18114180860935512080
12390115 104 17916035564519237041
12596602 18 16805327712346668097
12633257 1 17022891355331733522
12815109 37 8790885176904023660
12916748 109 17989488515610040168
13167823 11 17967248710773208850
13533116 47 16660635215967245241
14341114 176 17894917316949309640
14341114 328 17967532371914477985
17834072 33 17749108915426578842
17834072 8 18271815601422048470
18186145 218 17131833187672630658
19784866 170 18411142420432373583
20645477 70 17274547507719476534
212847 35 18409166619385600128
21524375 3 18412262830833175602
21652331 79 18040152924522551276
22485316 2 10664102246472422984
23402539 116 17988636419694107764
23557571 272 18201727210739167605
23559900 14 18196369225888806963
2916195 48 17346022459642421704
351380 180 18334011700585649625
3545911 37 18411982442488166819
4325135 7 18408602578927035415
474 4 17458350766137383540
4921388 177 15625931093087580517
4990 188 16773800302872635670
5104073 3 18260268594030262185
542803 24 17676206874841335497
58051976 378 18273217473951341999
59755656 215 18201725007441979190
81539 233 18411698746897852439
8272917 22 17967531234123015810
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
343.74
12.35
1.76
0.99
2.65
0.78
0.01
-3.81
0.29
0.32
-0.56
-1.09
0.07
-0.35
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
694.128
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
201.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
27
15
31
26
11
19
13
7
25
17
12
18
16
6
28
10
5
23
29
21
20
2
14
8
24
22
3
9
4
30
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
18
1 -0.38
10 0.5
11 0.12
12 -0.15
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.14
2 -0.73
29 0.37
3 -0.55
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
4 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.2
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 11 12 13 14 15 16 rings
6 4 5 6 7 8 9 rings
17
0
0
0
0
0
0
0
1
3