439408
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
40
41
42
43
15
8
8
8
8
8
8
8
7
7
7
7
7
7
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
9
1
10
1
1
1
1
1
2
3
3
4
4
5
5
6
7
9
9
9
10
10
10
11
11
11
12
12
12
13
13
13
14
14
14
15
15
15
16
16
16
17
18
18
19
19
20
2
6
7
8
18
17
31
19
32
20
33
42
43
15
21
29
16
22
30
21
34
35
21
36
37
22
38
39
22
40
41
17
18
23
17
19
24
25
20
26
20
27
28
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
15
9
18
17
23
2
1
16
10
17
19
24
1
1
17
3
16
15
25
2
1
18
2
15
20
26
1
1
19
4
20
16
27
2
1
20
5
19
18
28
2
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
38
39
40
41
42
43
3.4055
2.0492
0.5406
-0.2434
-0.9039
4.3382
4.0894
3.216
-0.1068
-2.5187
-0.6933
0.7208
-4.9017
-4.0846
0.5924
-1.3949
-0.2747
1.0609
-0.9397
-0.0829
-0.0352
-3.833
1.4626
-1.7377
-0.7285
1.5203
-1.8285
0.3466
-0.6003
-2.3603
-0.0273
-0.847
-1.5997
-1.2546
-0.6314
1.1736
0.8039
-4.7508
-5.8601
-3.3611
-5.0423
5.2104
4.8983
-0.5291
-1.1942
-0.6885
-2.9308
-0.3613
-1.7995
0.0644
0.4647
1.8083
-0.036
4.1676
3.3043
0.2979
-1.7051
0.6772
-0.854
0.047
-0.3315
-1.8405
-1.1863
3.0919
-0.4666
1.1238
-1.4151
0.8523
0.2186
-2.274
-1.9721
1.6787
0.9021
-0.9899
-3.3527
-0.924
4.0448
5.1031
2.5703
4.243
1.2076
-0.0322
-2.3474
-2.0344
-1.6431
0.6127
-0.1397
0.4258
-2.0889
-0.1491
2.3676
-0.5019
1.2001
-1.2482
0.5508
-0.1497
0.6166
-1.1183
0.2033
-0.8334
-0.0771
-0.6365
-1.1774
0.9845
0.4508
1.5444
0.0294
-0.2531
-0.5109
-1.5124
-1.7685
1.8155
0.9261
2.1783
1.4319
0.2096
-2.8183
-0.7842
2.7477
1.4558
0.2223
-1.6523
-1.5035
0.6326
0.1203
-1.1388
-0.9357
-0.9224
1.117
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006B47000000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
22.9453
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
96.657
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
104564 63 18194398896957045929
11578080 2 16736113536872147597
12788726 201 18338807723636543500
13132413 78 18335416821044240133
13134695 92 18341610477254212917
13464514 151 18119819263599865605
14787075 74 18113897199340451816
14955137 171 18337686264746990755
1601671 61 18337948983611984525
16945 1 17458615709769277595
20600515 1 18202286930623461862
20671657 1 18123184877630374141
23402539 116 18342731901546507774
23419403 2 17315668284831245209
23557571 272 18269558243145196116
23558518 356 17974574598141050314
3250762 1 17758402159340008563
3286 77 18188490319386032951
7364860 26 18051126192333032469
81228 2 18335988571459510560
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
385.63
6.22
3.36
1.47
1.34
4.35
-0.21
-2.88
0.76
0.1
-0.04
-0.26
-0.19
-0.32
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
761.238
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
230
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
2
38
5
10
35
12
18
32
33
28
1
17
26
8
29
13
25
11
9
31
39
30
23
20
3
22
16
7
14
6
24
34
4
15
37
21
36
27
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
37
1 1.51
10 -0.84
11 -0.97
12 -0.97
13 -0.97
14 -0.97
15 0.33
16 0.33
17 0.28
18 0.28
19 0.28
2 -0.55
20 0.28
21 1.2
22 1.2
29 0.45
3 -0.68
30 0.45
31 0.4
32 0.4
33 0.4
34 0.45
35 0.45
36 0.45
37 0.45
38 0.45
39 0.45
4 -0.68
40 0.45
41 0.45
42 0.5
43 0.5
5 -0.68
6 -0.77
7 -0.77
8 -0.7
9 -0.84
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
19
1 10 donor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
4 1 6 7 8 anion
4 10 13 14 22 cation
4 9 11 12 21 cation
6 15 16 17 18 19 20 rings
22
6
6
0
0
0
0
0
1
4