50897242
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
40
41
42
8
7
7
6
6
6
6
6
6
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
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
10
11
11
11
12
12
13
13
15
15
16
17
17
17
18
19
19
20
20
21
21
22
14
4
12
17
4
14
16
5
6
8
10
13
7
9
23
11
15
24
9
25
26
27
28
14
29
30
12
31
32
33
34
18
35
16
19
20
18
36
37
38
21
39
22
40
22
41
42
2
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
1
1
1
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
2
1
1
4
2
3
5
6
3
1
5
4
8
10
13
3
1
6
4
7
9
23
1
1
7
6
15
11
24
2
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
40
41
42
0.116
-1.1078
0.097
-0.8488
-2.1678
-0.3525
0.8973
-2.6694
-1.6202
-1.7032
0.5798
-0.03
-3.2109
-0.4057
1.9199
1.4954
-1.7549
-3.0007
3.2865
2.4493
4.2237
3.8071
-0.0421
1.312
-3.653
-2.7556
-1.5303
-1.9128
-2.423
-1.4695
-0.1153
1.4862
0.7458
-0.4161
-4.1386
-1.0759
-2.0491
-3.7501
3.6268
2.1609
5.2827
4.5446
3.2259
-1.0458
0.8901
-0.1877
0.4499
-0.9806
-1.7378
-0.5315
-1.667
1.8276
-2.682
-1.9286
0.68
2.1201
-0.6889
0.5861
-0.3586
0.3512
-0.9937
1.5228
-0.0513
1.1998
-0.304
-2.3021
-0.9592
-0.0219
-2.0459
-2.5031
2.6312
1.8094
-3.4604
-3.2017
-1.3694
-2.6727
1.1722
0.3511
-1.0993
0.5852
-1.9628
2.4988
-0.2918
1.9275
-0.3168
1.091
0.119
-0.0847
-0.5742
-1.2956
-0.8337
-1.673
-1.7711
-1.0857
0.3316
1.5179
0.4963
-0.3416
-0.355
0.1237
2.2076
1.7769
-0.3864
0.5306
0.0341
0.4889
-2.1097
-1.6773
-1.4471
-2.6398
-2.7936
-1.1276
-0.899
-2.1562
-0.0063
0.6662
2.0548
2.2256
0.2177
2.6952
2.9614
2.5262
-0.7414
0.9088
0.007
0.8162
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.09.21
0308A15A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
89.4192
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
43.432
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
10863032 1 15936400182489869486
10948715 1 18040989691720679467
10967382 1 18336557074652339924
11315181 36 17386009421897698320
11578080 2 16124718096002754591
11640471 11 16806428353213096531
11961588 58 14563103605456985017
12035759 4 18117870821868710271
12403814 3 18261679254668972829
12423570 1 9633184626748120247
12491281 212 17603858988274727602
12592029 89 18335426819432686371
12633257 1 17986365859579487601
13024252 1 17418098710801920695
13140716 1 18335987489006029810
13172582 1 18338509755478962024
13583140 156 16486430776096989260
14142880 1 18113903714848181097
14223421 5 17984977347865204506
144361 1 18187661201160070679
15163728 17 15982314791680849790
15309172 13 18333446556077948280
15775835 57 18187365441259082318
15852999 172 16701753759870397987
15881359 60 18339078190031605233
16945 1 18192724550921603454
19049666 15 17912637200956205922
20905425 154 17907296911740240228
23184049 59 18261945301917694360
2334 1 18263935336623087604
23419403 2 14822521103319865932
23493267 7 17203050789176223816
23559900 14 17702651315164501374
2748010 2 18339356358236919142
34934 24 18267030625248975429
4340502 62 17058653091622179693
568465 68 17916283027037344633
598444 67 18201712968363337442
6992083 37 18113894935940426021
81228 2 17909550554163961066
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
436.92
5.22
2.54
1.66
3.92
0.49
0.4
1.1
0.51
0.33
-0.29
-1.55
-0.54
0.08
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1003.356
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
224.2
Conformer
RMSD
7
2010.09.21
0.6
Diverse Conformer
ID List
6
2010.09.21
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
1 -0.57
10 0.06
12 0.27
13 -0.29
14 0.57
15 -0.14
16 0.12
17 0.41
18 -0.29
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
3 -0.48
35 0.15
38 0.15
39 0.15
4 0.57
40 0.15
41 0.15
42 0.15
5 0.14
7 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 2 cation
5 3 4 5 10 14 rings
5 4 5 6 8 9 rings
6 15 16 19 20 21 22 rings
6 2 4 5 13 17 18 rings
6 2 4 6 7 11 12 rings
6 3 4 6 7 15 16 rings
22
4
2
2
0
0
0
0
1
2