3608
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
7
7
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
1
2
3
4
4
4
5
5
5
6
6
6
6
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
14
14
14
17
17
17
13
15
16
13
16
17
15
16
30
7
13
14
15
8
12
9
18
19
10
20
21
11
22
23
12
24
25
26
27
28
29
31
32
33
2
2
2
1
1
1
1
1
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
6
7
13
14
15
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
0.4371
0.0207
3.6854
2.0802
1.8328
0.0895
-1.2605
-1.2823
-2.6835
-3.7047
-3.7454
-2.3838
0.8681
-0.0255
0.6212
2.61
2.8405
-0.6551
-0.867
-2.9801
-2.67
-3.4442
-4.6995
-4.2751
-4.318
-2.3937
-0.4187
0.9736
-0.6224
2.2028
3.7865
2.2308
3.0413
-2.0761
2.6311
0.3747
-0.8819
1.4403
0.2871
0.0633
-0.1044
0
-0.766
-0.2433
0.0138
-0.9992
0.5153
1.557
0.3034
-2.115
0.6394
-1.0888
1.0551
-0.3845
-1.8321
-0.6832
-0.9695
0.6911
0.1502
-0.355
0.6977
1.399
2.2964
-1.9506
-2.8202
-2.5553
1.0377
0.2825
-1.2206
-0.0842
-0.4392
0.836
0.214
-1.2853
-1.8932
-1.0607
0.3754
0.9509
0.6114
2.3499
0.2113
-0.6192
-0.2666
-1.7873
-1.5352
-1.9522
-2.9194
-1.0569
-1.5126
1.0026
0.4132
2.0257
2.8895
2.7689
2.607
-0.8435
-0.7874
-0.8408
0.7155
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000E1800000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
30.3333
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 15864056655921690039
11578080 2 17773010008797174080
12138202 97 17241338000205722746
13299463 15 17604151419612737935
14617773 55 18127705833109642848
14817 1 15697163911291128960
15375462 189 17775288269856363699
16945 1 18341331183920045096
18186145 218 18334860566601772884
19422 9 18201725024574186711
200 152 18336832996373629614
20361792 2 18130211688675684287
22112679 90 17987523615010701408
22802520 49 17024021567174796063
23114952 82 17604161328482390830
232386 152 16487254413058049405
23402539 116 18340209601024969286
23419403 2 17339852176422992578
23526113 38 17749400277349543928
23559900 14 16515402963665859568
25 1 18261115213556526860
2748010 2 17833008396057098528
3060560 45 18117538812269962231
3323516 105 18262804080844826671
528886 8 18408608084173087224
7364860 26 15768350898473214185
74978 22 16629950157719148445
77492 1 17917440816986708569
81228 2 16747306195864910971
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
322.28
5.4
1.83
1.64
1.61
0.32
-0.23
-2.05
2.02
-1.08
-0.17
0.37
0.05
-0.67
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
681.664
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
178.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
3
4
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.57
11 0.14
12 -0.29
13 0.57
15 0.57
16 0.69
17 0.3
2 -0.57
26 0.15
3 -0.57
30 0.37
4 -0.42
5 -0.49
6 0.26
7 -0.28
8 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 5 6 13 15 16 rings
6 7 8 9 10 11 12 rings
17
1
0
1
0
0
0
0
1
3