2319
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
9
9
9
8
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
4
-1
5
-1
9
1
10
1
1
2
3
4
5
6
7
8
8
8
9
10
11
11
11
12
12
12
13
13
14
14
14
15
15
15
16
17
18
18
18
19
19
19
20
21
22
22
22
23
23
23
9
10
9
10
11
13
14
16
17
12
24
25
15
26
27
16
17
18
28
29
22
30
31
20
21
32
33
34
20
21
23
35
36
37
38
39
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
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
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
-4.2881
-4.0925
-4.4792
-0.208
-0.2409
1.6776
1.6549
1.8399
0.4472
0.4242
2.8122
2.1231
0.463
2.3175
3.117
-0.2305
-0.2418
3.7616
-2.291
-1.6004
-1.6115
2.4016
-3.7559
3.4363
3.4808
1.485
1.49
1.7079
2.2344
3.7905
3.7366
4.4465
3.9041
4.0798
-2.149
-2.1781
1.7384
3.1292
1.802
1.1795
-0.8684
-0.4614
3.5309
-3.3681
2.5552
-2.2721
0.1477
2.5134
-2.3089
-0.0722
-0.4031
0.1029
0.4086
-0.6908
1.2664
-1.1054
0.8706
0.0148
1.2225
-1.1491
-1.0809
-0.0319
0.8128
-0.901
0.426
-1.2914
1.1866
-0.4833
-1.5036
0.1946
0.0936
1.7753
1.1181
2.1179
-2.0749
-0.2786
-1.2782
-1.9855
-0.614
-1.3009
0.7998
-0.2744
1.0645
0.2836
1.2194
0.784
0.0507
0.9865
-0.2594
-1.5805
0.5222
2.1432
-2.7086
0.1599
0.62
2.1096
0.0011
-0.0994
0.3608
-3.9929
-0.2749
-0.4264
0.0026
-1.9083
-1.4823
2.6188
2.7722
-2.4128
-2.8923
1.756
1.5111
3.1291
-0.381
0.4307
-4.3318
-4.7865
-3.8498
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000090F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
91.9807
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.834
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10906281 52 18269853058702369232
10967382 1 18335124432228251609
11578080 2 13467563164878416002
11640471 11 16806467949033550046
12553582 1 18334858295091568057
12596599 1 18060140933967076551
12617007 42 18270418151496123573
13140716 1 15956114757194699713
13149001 5 18047781426347715174
14115302 16 17530679926799399760
14289901 80 15841259433233767763
14790565 3 18334575762962935800
14863182 85 18260540095961393026
15664445 248 18340497681055363036
15848702 105 16807604869420447830
16945 1 18335133211463079905
17980427 23 17767378525140835976
18186145 218 18343588443038135787
19765921 60 16590019228208692684
20233049 118 18040431109596192548
20511035 2 17622707035836867392
20600515 1 18337379543752320552
20645476 183 16733274554841314154
20691752 17 18335991878104163584
20905425 154 18125428718621473746
2334 1 17829884696285922931
23402539 116 18268967908680755528
23419403 2 17557456389627560746
23526113 38 18198366068053872766
23559900 14 18337679711090828188
2748010 2 17972884945195657763
2818148 4 17834983891823551835
298252 57 16807324459822506150
3060560 45 18336535097320692239
394222 165 16588322600030819236
484985 159 15473714428434049334
5262128 65 18129398110063710637
633830 44 18412550933524497493
84936 31 16917345944215687796
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
413.09
6.27
2.83
2.54
6
0.34
0.39
-0.85
1.36
-2
1.14
-2.37
-1.69
2.36
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
859.84
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
237.1
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
6
5
4
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
21
1 -0.34
10 0.91
11 0.37
13 0.1
14 0.37
16 0.13
17 0.13
19 -0.14
2 -0.34
20 -0.15
21 -0.15
23 1.16
3 -0.34
35 0.15
36 0.15
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.84
9 0.91
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 22 hydrophobe
1 4 acceptor
1 4 anion
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 acceptor
1 8 cation
6 13 16 17 19 20 21 rings
23
0
0
0
0
0
0
0
1
1