35370
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
8
8
8
8
7
7
7
7
7
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
8
1
9
-1
1
1
2
2
3
4
5
5
5
6
6
7
7
7
8
10
10
10
11
11
12
12
13
13
14
14
15
15
17
17
19
19
19
11
13
14
29
16
18
11
15
16
8
10
16
18
28
9
12
13
20
12
21
22
23
14
24
25
26
17
27
18
19
30
31
32
1
1
1
1
2
2
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
10
6
12
13
20
1
1
11
1
5
12
21
1
1
13
1
10
14
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
21
22
23
24
25
26
27
28
29
30
31
32
0.9179
1.434
-1.3993
-5.0002
-0.9903
3.3762
-3.1862
4.5937
5.7139
2.491
0.4293
1.1682
2.1078
1.788
-1.5482
-1.8206
-2.8552
-3.7898
-3.4299
2.9649
0.6659
0.6532
1.2519
2.8723
0.9645
2.6654
-0.8711
-3.8003
0.6725
-3.9504
-2.6564
-4.1431
0.5315
3.2516
-2.8368
-0.0735
-0.5506
-1.0751
-1.4472
-0.8733
-0.697
-0.1125
-0.6519
-0.7776
0.9803
2.3039
0.7051
-1.6939
0.9375
-0.2184
2.2977
0.274
-1.5024
-0.2222
-1.8182
1.1458
2.2269
2.6841
1.5458
-2.2562
2.8968
2.3326
3.0728
2.5525
1.0162
0.6483
0.445
-0.2948
0.2031
0.0188
0.075
-0.1225
-0.2456
-0.6492
0.3715
-0.9488
0.3408
-0.3432
-0.0156
0.2554
-0.1879
-0.1449
-0.4216
-1.5597
1.022
-1.7428
-1.2788
1.1087
-1.0581
-0.8757
-0.056
0.1093
1.1378
-1.3841
-0.4338
0.3692
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00008A2A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
37.9199
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.601
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10465860 250 18411134710955514858
10608611 8 18339078310575733705
12236239 1 17240484688861673911
12403259 226 18410289250695638901
12403260 363 18411412917261536351
124424 183 18411140233914335238
13134695 92 17418086637812804544
13140716 1 18266470978088540043
15042514 8 18262806301860448827
15099037 51 18410293596812327807
15196674 1 18337954601360460549
15219456 202 18268993257340307523
15375462 6 17978512262501505358
16945 1 18341066154362613211
17802600 8 18409164407303317453
17804303 29 18408608079835967183
18186145 218 18410566280592214229
200 152 17275101721862267999
20233049 118 18261955150541370164
21267235 1 18409457980944522347
21501502 16 18268996560265110095
21524375 3 18187365385767723523
221490 88 18265058109751716050
23175994 123 17632300064182496696
23366157 5 17969780976890121348
23402539 116 18270112414153861252
23557571 272 18271532983899595476
23559900 14 18340761645423423304
23622692 118 17985817357664415398
2748010 2 18049728713354737995
3004659 81 18115029585672012334
3084891 72 18195524796752832834
3286 77 18408884057270525997
335352 9 18410293605871403831
350125 39 18408609141294444761
351380 180 18412541020481431103
5104073 3 18339082704279721203
58051976 100 18334575771599862351
69090 78 18342453759955087639
7364860 26 18269273633196098808
74978 22 18408885178246265010
81228 2 17842018597509862296
8809292 202 18409452522067482515
93112 12 18409450327270421007
9709674 26 18194399115915936459
9981440 41 17103983868317755572
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
342.63
8.65
2.61
0.77
3.71
1.22
-0.02
-1.24
-1.16
-0.47
0.32
0.15
0.07
0.56
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
717.297
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
193.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
38
46
42
53
24
26
36
43
4
41
52
10
37
48
47
6
50
49
35
30
40
23
45
33
51
34
25
20
9
19
54
32
16
21
7
39
15
44
12
31
2
28
8
11
3
5
13
27
17
29
22
14
18
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
21
1 -0.56
10 0.25
11 0.58
13 0.28
14 0.28
15 -0.04
16 0.69
17 -0.12
18 0.62
19 0.14
2 -0.68
27 0.15
28 0.37
29 0.4
3 -0.57
4 -0.57
5 -0.47
6 -0.56
7 -0.49
8 0.69
9 -0.37
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 7 donor
5 1 10 11 12 13 rings
6 5 7 15 16 17 18 rings
19
3
3
0
0
0
0
0
1
3