99375
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
17
14
8
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
1
1
1
2
2
2
2
3
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
12
12
13
13
13
14
14
14
12
11
12
13
14
4
25
5
6
10
7
15
16
8
17
18
9
19
20
9
21
22
23
24
11
26
27
28
29
30
31
32
33
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
1
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
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33
3.0556
2.7009
-1.7838
-1.6811
-2.2236
-2.501
-2.3762
-2.6531
-3.2104
-0.2546
0.9067
3.6901
2.9094
3.421
-1.5788
-3.2011
-3.499
-2.0529
-1.3882
-2.8502
-3.32
-1.6832
-4.2435
-3.2443
-1.333
4.7467
3.6075
2.4063
2.4806
3.9695
4.478
3.336
2.8864
-2.2588
0.3584
1.3872
0.5689
-0.8291
1.2208
-1.7236
0.3212
-1.049
0.5004
0.4446
-0.6024
-0.4428
2.1042
-1.3261
-0.726
1.4736
2.1778
-1.9786
-2.6678
0.8021
0.1999
-0.9377
-1.6882
0.9318
-0.6578
-0.1527
0.1526
-1.449
-0.5158
2.0653
2.6062
2.6976
-0.9963
0.3648
-1.9282
-0.7618
-1.0995
0.363
0.1308
1.5897
1.216
-0.3952
-0.0967
-0.9073
2.06
0.4606
-1.8363
-1.5901
-0.0207
0.6608
0.5326
-0.161
2.3144
2.0868
0.8639
2.1054
-2.66
-0.6315
-1.9005
2.8277
2.0704
2.3202
0.7397
-0.5076
1.2081
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001842F00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
6.7505
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10799339 124 17775291534216001730
12553582 1 16805616905263428553
12932764 1 17967530151632793328
13024252 1 14923937947548424645
13296908 3 18260827103145598164
13533116 47 17632578249525923655
13693222 15 18041829718504281456
14289901 80 17988361567477826632
15239191 94 18186526483901757906
17041 49 15051733058647366282
18186145 218 18334855017894390544
18522851 12 17386295293934489562
19107657 162 18335144227643114107
20279233 1 18337379483500906734
20281407 28 17603586360988668977
20339313 130 17917722262458050992
20442098 301 18342175591797168170
20645477 70 18341036472102100406
21524375 3 16413526502191932865
23557571 272 17967242096845560436
3248919 1 18130209519817621200
6049 1 18335422340008552772
74978 22 18271240530464281996
7615 1 15195268829548754604
8030462 33 16950276295797336132
9882013 296 18191020303872712696
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
302.33
7.27
1.99
1.68
1.68
0.62
-0.28
0.63
-1.28
1.35
0.24
-0.52
-0.15
0.61
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
561.842
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
191.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
5
10
7
12
4
11
14
6
8
13
3
9
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
10
1 -0.29
10 -0.2
11 -0.29
12 0.21
13 -0.08
14 -0.08
2 0.54
25 0.4
3 -0.68
4 0.48
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
3
1 3 acceptor
1 3 donor
6 4 5 6 7 8 9 rings
14
0
0
0
0
0
0
0
1
1