12303035
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
4
5
6
7
8
9
9
9
9
10
10
10
11
11
12
12
14
14
15
15
15
16
17
11
12
13
13
14
16
17
18
10
11
14
19
12
15
20
13
17
13
18
16
21
16
22
23
24
18
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
9
10
11
14
19
1
1
10
9
15
12
20
2
1
11
1
9
13
17
1
1
12
2
13
10
18
2
1
14
5
9
16
21
1
1
16
6
14
15
24
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
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22
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24
0.3096
1.4567
2.6466
-0.0024
-3.1642
-3.5886
2.0695
2.7909
-0.8588
-0.5246
0.4508
0.9235
0.9738
-2.1911
-1.6891
-2.863
1.4895
1.771
-0.9964
-0.5193
-2.0453
-1.4852
-1.8967
-3.6522
-2.6891
2.7055
-0.3013
0.3248
-1.9874
0.9022
-2.1684
1.1807
-0.4995
1.0377
-1.0866
1.1109
0.0173
-0.5748
1.7619
0.7807
-0.9119
0.3972
-0.8908
1.3445
-0.6917
1.9877
2.7242
1.0037
0.9212
0.5783
1.8544
2.669
-0.1097
-1.5429
-1.8402
-2.0472
-0.3927
-0.4822
0.2367
0.1004
1.212
0.3608
0.2022
0.092
-0.8655
-0.9467
-1.412
-1.5388
1.4341
1.2505
-0.2794
0.8157
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00BBBABB00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
86.7153
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.203
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10863032 1 18115849927786215792
10948715 1 17168716343865290444
11578080 2 17415278322091544624
12423570 1 15018816596504337842
13132413 78 16590533571674437584
13140716 1 18336818784337455409
13299463 15 18127716978270136078
144361 1 18265918984295659304
14617773 55 17414183238247301018
14817 1 11968673776223248698
16945 1 18131075951896342981
19765921 60 17458355151436422317
20511035 2 17677040334672475504
20600515 1 17828180135192820216
21524375 3 17761488501280181624
22344851 12 12800378705968970050
22802520 49 18271537437279521343
2334 1 18263078988942947413
23419403 2 17124262131150517312
23526113 38 18268452228947970438
23559900 14 18340496595440889502
2748010 2 18336265759974112693
5845 1 8903607293667264920
81228 2 16910898197323752042
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
385.39
4.5
2.59
2.1
3.18
0.53
0.44
-0.25
-1.8
-0.35
-0.14
-1.36
0.04
0.37
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
767.145
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
225.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.07.16
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.29
11 0.43
12 0.43
13 0.58
14 0.29
16 0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.14
8 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
5 9 10 14 15 16 rings
7 9 10 11 12 13 17 18 rings
18
6
6
0
0
0
0
0
1
1