62277
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
8
8
8
8
8
8
8
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
2
3
3
4
4
5
5
6
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
15
15
16
16
17
17
19
19
13
14
15
28
16
29
17
30
18
19
33
12
14
15
12
16
18
13
14
17
18
19
27
13
20
21
22
23
24
25
26
31
32
2
2
1
1
1
1
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
12
8
9
13
20
3
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
0.8638
3.4195
0.425
-1.1622
3.5119
-2.3067
-5.4192
1.2118
-0.8444
2.4488
-3.202
0.325
1.2183
2.4767
0.809
-0.6358
3.5712
-2.1369
-4.5737
0.0992
1.6387
-0.0393
-1.1772
0.4155
3.5172
4.5082
-3.0345
0.1479
-0.7721
4.2741
-4.6976
-4.8097
-6.3327
-1.647
1.128
3.4099
-2.1021
-2.3571
0.9059
-0.7787
1.2685
-0.0082
-0.4921
-0.2865
0.4872
-0.6895
0.6831
2.5398
-0.797
-1.4002
0.2524
-0.1165
1.0475
2.9842
2.3753
-0.3123
-0.8747
-1.9179
-0.8423
-0.8431
4.2467
-2.4535
-2.9502
-0.5482
0.9515
-0.6482
1.6272
-1.0146
0.2496
-1.1105
-0.5509
1.5021
-0.7486
-0.2312
-0.0605
0.3604
-0.2471
0.5991
0.9518
-0.3717
-0.7973
-1.2878
0.4892
0.4685
0.1723
1.5117
-1.3541
-1.4678
-2.1064
-1.5731
1.4513
0.4055
-1.077
-0.1609
-0.2924
-0.4382
1.1698
0.1953
-0.4425
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000F34500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
30.7772
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.027
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11471102 20 18040996258419817209
11578080 2 18055886875823829688
12236239 1 18343302565276718072
12423570 1 15302248399101749232
13538477 17 18200026386467605111
13581323 91 17632570530994653066
14251717 144 18186517713425389715
14993402 34 18342746233984132853
16945 1 18341059617591330208
19422 9 18341057323878217306
20645476 183 18270683211387260823
20645477 70 18260828198315000259
22892500 29 17967808397015611141
23419403 2 13782740526543239296
23598291 2 18340217288520797433
25 1 18043251438721151556
2748010 2 18115300069384015220
3060560 45 18187078490067395263
34934 24 18340485676916903196
465052 167 18411705409109468727
474 4 18122623031230853648
6992083 37 18272093768440406610
7364860 26 18340483494830917256
77492 1 18343310253273628233
7832392 63 18269834388062308460
8272917 22 18187365385794006507
9981440 41 17331670761645576120
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
330
7.08
2.5
1.19
7.71
1.53
-0.1
-2.91
0.95
-1.86
0.31
0.09
-0.26
-0.83
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
667.924
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
192.1
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
18
37
24
43
35
19
22
39
12
15
31
9
33
36
20
42
38
40
7
11
32
14
41
30
17
16
28
8
44
10
21
25
5
34
29
27
23
6
13
26
4
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.57
10 -0.42
11 -0.73
12 0.66
13 0.57
14 0.69
15 0.58
16 0.58
17 0.58
18 0.69
19 0.58
2 -0.57
27 0.37
28 0.4
29 0.4
3 -0.68
30 0.4
33 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.68
8 -0.66
9 -0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 1 acceptor
1 11 donor
1 2 acceptor
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 7 donor
5 8 10 12 13 14 rings
19
1
0
1
0
0
0
0
1
2