5760
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
8
8
8
8
7
6
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
2
3
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
11
12
13
13
13
15
16
16
16
17
17
18
18
19
19
20
20
21
21
22
12
15
14
16
14
15
6
7
13
8
9
23
10
11
24
12
14
25
10
26
27
28
29
12
30
31
32
33
34
35
17
36
37
38
18
19
20
39
21
40
22
41
22
42
43
1
1
1
1
2
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
1
1
1
2
1
1
1
2
1
2
1
1
1
1
6
5
8
9
23
3
1
7
5
10
11
24
3
1
8
6
14
12
25
2
1
12
1
11
8
32
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
0.1614
-2.1281
-2.2596
1.4096
-2.6261
-2.4579
-1.2434
-2.2548
-1.2178
-0.4136
-0.8818
-1.0316
-3.2593
-2.2163
1.3088
-2.0834
2.4654
3.5337
2.4363
4.6205
3.5231
4.6152
-3.3365
-1.1363
-3.1554
-1.5111
-0.6259
0.6066
-0.3357
0.1186
-1.5671
-1.1512
-4.2782
-2.7236
-3.3486
-2.9966
-2.016
-1.1997
3.5475
1.6047
5.4705
3.5207
5.4615
-0.6148
-2.7199
-1.7989
-0.6424
1.9894
0.7975
2.2831
-0.3868
1.1167
2.1052
1.2486
-0.2124
3.1059
-1.696
-0.524
-4.0324
-0.2529
0.4668
-0.7294
0.7213
-0.4749
0.2505
0.6102
3.2897
-0.4237
1.6009
0.2374
1.769
3.0577
1.4832
1.4031
-0.8652
2.833
3.4334
3.9656
-4.2301
-4.755
-4.1387
0.8418
-1.3079
1.2868
-0.8438
0.4482
0.5255
0.4367
-1.6779
2.4595
0.155
-0.7009
0.5744
0.2761
-1.5465
-0.6999
1.6657
1.1992
-0.5417
-0.4593
1.2482
-0.1319
0.3575
0.8523
-0.9371
0.0157
-1.7736
-1.2971
-1.3304
0.9948
0.9085
-2.4859
-1.8133
-0.5085
-1.2387
2.0414
2.5109
2.074
-0.8378
-1.4384
0.1315
-0.7012
0.6858
-0.7683
1.8713
-1.3281
0.3863
-2.7952
-1.9483
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000168000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
63.9974
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.371
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18337391526605678516
10764073 3 15906916658285906659
107951 10 18199477566898416455
11640471 11 17749383716040052728
11759241 127 18198346363129235284
121448 382 17749947873158813842
12173636 292 18266454296203616069
12553582 1 18192701465873944307
12596599 1 18341347629909510468
12788726 201 18335973247010904027
12969540 114 18263636265408666645
13224815 77 17240208729160885612
14142880 1 17676775305268277653
15163728 17 17834690292081233973
16752209 62 18338502063698690349
16945 1 18339343215790032809
17357779 13 17915725681969246215
1813 80 18051987105727464547
18785283 64 17544199281583561971
192875 21 16660913487431225900
20645476 183 18263079925108583433
20871999 31 18343576344036096197
20905425 154 17687169203275584241
21452121 199 17761203715130949591
21756936 100 16952003650651235132
21864079 5 17459775708044047348
22620623 9 18272652371944966383
23227448 37 18410295834585617924
23402539 116 18261111902975433860
23419403 2 17542467945448201484
23557571 272 18272085032914795960
23559900 14 18129662998799824866
458136 41 17836934404261544929
4921388 177 18271534138781502742
633830 44 17240779350173836926
7615 1 17677592238365682994
81228 2 18270666658688660523
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
424.29
6.94
3.26
1.72
8.65
2.05
-0.26
-1.18
2.18
-5.06
0.46
0.69
0.06
0.08
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
910.282
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
234.4
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
6
23
15
21
5
22
13
10
19
2
17
7
16
18
14
12
3
8
20
11
9
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.43
12 0.28
13 0.27
14 0.66
15 0.63
16 0.28
17 0.09
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.81
6 0.27
7 0.27
8 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
5
1 3 acceptor
1 4 acceptor
1 5 cation
6 17 18 19 20 21 22 rings
8 5 6 7 8 9 10 11 12 rings
22
4
2
2
0
0
0
0
1
1