54738
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
8
8
8
7
7
7
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
2
2
3
4
4
5
5
5
6
6
7
7
7
8
8
8
10
10
10
11
11
11
12
12
12
13
14
15
15
16
16
17
17
18
9
19
34
19
7
13
9
13
30
14
17
8
9
10
11
12
20
21
22
23
24
25
26
27
28
29
14
15
16
19
18
31
18
32
33
2
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
7
4
8
9
10
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
34
-2.9648
1.1312
1.2621
-0.8082
-0.722
1.9401
-2.2035
-3.019
-2.0584
-2.7819
-2.3625
-3.1913
-0.0625
1.3765
2.111
3.4922
3.285
4.0983
1.4779
-4.0182
-3.8504
-2.6402
-2.2873
-1.3787
-2.9851
-2.2568
-2.2315
-3.7031
-3.8082
-0.2999
4.1058
3.7085
5.1731
0.701
2.3778
-2.4698
-2.4084
-0.4434
1.7885
1.8184
0.0617
-0.5396
1.5606
-0.2789
-0.2483
-2.0457
0.6045
0.5984
-0.5814
-0.5044
1.8538
0.7327
-1.8766
-0.0842
-0.0426
-1.3327
0.304
-0.7187
-0.647
0.8243
-2.5623
-2.4838
-2.276
2.7002
-1.4006
2.8421
0.8168
-3.3397
0.2477
-0.9039
1.3645
0.3357
0.0947
-0.1639
0.4154
-0.7217
0.2454
1.7825
-2.0709
-0.5262
0.1548
0.0193
0.074
-0.0665
-0.2964
-0.2554
0.271
-0.7361
1.8344
2.0443
2.5694
-2.1695
-2.8806
-2.2599
-0.4204
-1.3909
0.3477
-0.0404
-0.0304
-0.4416
-0.3672
-0.7604
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000D5D200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
58.3135
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.729
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10062212 137 18338509751415889202
10616163 171 18341895199157491079
10967382 1 18193841435866372800
121448 382 18267574896152223562
12553582 1 18128239272606855215
12788726 201 18130496449940777137
13032168 30 18128539460212554291
13140716 1 18049167966365975736
13224815 77 18341608248134167384
14178342 30 18267569239648451648
15309172 13 18337962293288152722
15852999 172 16660637470777972899
16752209 62 17346016919234726253
16945 1 18408323297987587810
18186145 218 18059586810197893848
18981168 100 13914009991243421013
19422 9 17989215870838033566
19433438 48 18201720647722814130
200 152 18340197587700801037
20645477 70 18410852127460562639
21160774 45 18122058968785573847
21501502 16 18337667508049627041
21524375 3 18337953506249360058
21634736 98 18126561460553566102
2334 1 18337958986353751920
23402539 116 18342174462880087516
23419403 2 16737783789993271745
23493267 7 14476422403511169898
23559900 14 18128814136910175694
2748010 2 16250249888291126230
2871803 45 18339073895301809431
34934 24 18267583511608868296
4409770 3 14019807779260261757
633830 44 18336838524059856396
7364860 26 18196939872797558450
74978 22 18267020548944170119
7832392 63 18196655094711818632
81228 2 17401202773511201162
90525 40 18060419092791087847
9709674 26 18337679611420649347
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
358.46
6.46
2.5
1.21
2.14
0.4
0.11
-0.72
0.67
0.03
-0.12
-1.1
0.36
-0.63
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
773.41
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
198
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
13
25
7
24
18
5
14
23
11
19
27
20
2
10
26
21
8
12
15
17
22
9
16
6
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
20
1 -0.57
13 0.42
14 0.4
15 0.09
16 -0.15
17 0.16
18 -0.15
19 0.63
2 -0.65
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.7
5 -0.49
6 -0.62
7 0.31
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
3 2 3 19 anion
3 8 11 12 hydrophobe
5 4 5 7 9 13 rings
6 6 14 15 16 17 18 rings
19
1
0
1
0
0
0
0
1
3