446727
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
35
8
8
8
8
8
7
7
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
2
2
3
3
4
4
5
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
12
13
13
14
14
16
16
18
18
19
19
10
12
9
27
13
30
15
17
10
14
15
15
17
29
11
12
20
11
21
22
23
13
24
25
26
16
28
17
18
19
31
32
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
9
3
11
12
20
1
1
10
2
7
11
21
1
1
12
2
9
13
24
1
1
18
16
31
19
32
1
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
-3.4419
1.8437
4.4628
1.598
0.2628
-3.9077
0.1302
-1.8102
3.3497
1.551
2.1971
2.802
2.0802
-0.703
-0.4147
-2.04
-2.6881
-2.8473
-2.4247
3.686
2.0065
1.5076
2.4968
3.5756
1.2414
2.7774
4.7456
-0.2094
-2.225
1.1493
-3.8425
-1.4565
3.8825
0.2621
-0.5467
3.0523
-3.4101
-1.491
-1.0803
-2.4339
0.2122
-0.9057
-0.7139
1.0763
2.3196
0.0318
-2.3802
-0.0195
-1.3601
1.1732
2.3312
0.793
-1.7595
-0.2228
-1.67
1.3559
2.0875
2.9606
-1.1263
0.9872
-3.3606
3.8414
1.0979
2.475
-0.4649
1.0333
-0.33
0.9415
0.1256
-0.0479
0.1751
0.0403
-0.7972
0.253
-1.1094
0.3301
-0.1733
0.1591
0.115
0.088
0.0209
0.0753
-0.4343
-1.6612
0.7688
-1.8068
-1.55
1.0539
-0.8333
-0.7233
-1.0578
0.2348
-0.0046
0.5929
0.5055
-0.8973
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006D10700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
48.4123
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.827
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18335697265312961885
10608611 8 18269274723938125528
10967382 1 17906169551423203945
12173636 292 18409726266308594125
12403259 226 18340769350616039562
12403260 363 18409438206930811998
13140716 1 18047186642118217210
13464514 151 18124318194465416390
16945 1 18338510958059476394
17134986 127 18192995911429777541
17802600 8 18339642342697142948
18186145 218 18201446856474198898
18219364 16 18266753393515596897
20233049 118 18335703780810186644
20510252 161 18341333387502142153
21524375 3 18260547775541895667
22182937 141 18341337678417551145
23114952 82 17914641555193529036
2334 1 18410857611959868986
23402539 116 18269267027140934359
23419403 2 15883731668533113550
23558518 356 18261113006006672833
23559900 14 18199187472281239594
25 1 18192993708021883773
2748010 2 18412263934565573401
3084891 72 18197215837368275030
350125 39 18410300224215981801
5283173 99 18410304614432214020
59554788 170 18267311013461550069
7364860 26 17905889175989984039
7832392 63 18266456507963846445
81228 2 17979071918289338219
9925002 15 14818105967318228212
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
357.64
6.62
4.18
0.82
0.61
0.53
0.04
3.95
1.17
2.98
-0.17
-0.35
0.25
0.6
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
735.881
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
209.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
17
31
20
9
35
11
26
22
32
19
15
29
30
33
14
34
24
27
16
18
23
2
13
25
12
5
4
28
3
8
7
10
21
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
24
1 -0.11
10 0.58
12 0.28
13 0.28
14 -0.04
15 0.69
16 0.01
17 0.62
18 -0.15
19 -0.04
2 -0.56
27 0.4
28 0.15
29 0.37
3 -0.68
30 0.4
31 0.15
32 0.15
4 -0.68
5 -0.57
6 -0.57
7 -0.47
8 -0.49
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 8 donor
5 2 9 10 11 12 rings
6 7 8 14 15 16 17 rings
19
3
3
0
1
1
0
0
1
3