160190
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
43
44
45
46
47
48
49
50
8
8
8
8
8
8
8
8
8
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
1
1
1
2
2
3
3
4
4
5
5
6
6
7
7
8
9
10
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
18
19
19
20
20
21
22
23
23
24
24
24
25
26
26
26
27
28
28
28
11
14
10
36
12
37
13
38
17
23
16
40
18
45
22
27
11
12
29
15
30
13
31
14
32
16
33
17
18
34
35
19
21
20
22
21
24
39
25
25
26
41
42
43
44
27
46
47
28
48
49
50
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
10
2
11
12
29
1
1
11
1
15
10
30
2
1
12
3
13
10
31
2
1
13
4
12
14
32
1
1
14
1
13
16
33
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
40
41
42
43
44
45
46
47
48
49
50
2.4803
0.4985
3.273
5.065
-1.3561
4.209
1.7978
-4.4907
-3.0026
1.6252
1.3229
2.8561
4.023
3.577
0.2075
4.6956
-1.1203
0.5085
-2.1384
-1.8397
-0.5121
-3.5283
-2.6645
-2.8737
-3.7267
-2.7944
-2.9783
-3.1135
1.7821
1.0382
2.6182
4.4271
3.2601
5.0157
5.5642
0.3444
2.5156
4.7185
-0.256
3.4359
-3.5788
-3.4063
-2.4276
-4.738
2.3694
-3.6589
-1.9014
-2.2036
-3.2603
-3.9786
0.7428
-1.6263
-2.2141
-1.7959
-0.6048
1.4765
2.665
1.9421
-3.0107
-0.7995
0.0164
-1.6876
-0.8956
-0.1092
1.0186
0.7745
0.6692
2.3013
1.5989
2.8828
3.2304
1.2027
-0.98
3.9326
-0.1773
-2.3891
-3.3558
-4.8076
-0.1472
-0.6476
-2.5518
-0.2196
-0.786
1.5148
0.1857
-2.2059
-2.6923
-2.3934
4.2242
1.9929
3.6104
4.18
4.8674
-0.5048
1.8844
-2.4879
-2.6792
-5.1392
-5.4139
-4.935
0.5618
-1.4206
-2.1898
0.0281
0.6175
2.5662
-0.8019
0.081
-0.9718
-1.1301
0.1363
-0.9288
-0.3392
0.895
-0.088
1.4369
0.1655
-0.55
-0.0425
-0.5047
-0.7577
0.2325
0.8769
-0.7519
0.7159
1.3628
0.2088
0.5916
-1.9977
0.9632
-0.2964
-1.1027
1.7002
0.6961
1.7453
-0.655
-2.5686
0.7127
-1.1176
2.2808
-1.5249
0.172
-1.111
0.9274
-0.8637
2.0297
1.9275
1.0977
-0.3066
1.247
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000271BE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
79.1813
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
81.248
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 18264752295854592818
11578080 2 17845931965398762113
12035758 1 18265914496656261305
12236239 1 16516263807681327820
12363563 72 18043534021451466675
12553582 1 18120109508989413291
13034934 17 18129930291324987216
13083527 12 17976533137223735331
13140716 1 18336554922990003057
13583140 156 17417523738992575024
14081887 123 18409159996224094714
1454969 45 17979913036606153392
14790565 3 17903376817933822397
14844126 61 18261115144853427307
15042514 8 18335145306433987299
17492 89 18193000545568231771
17980427 26 17403146232890558724
19141452 34 18411705374485518745
20028762 73 18341339882363183373
20511986 3 16950575328832754556
21033648 29 18196361533502478416
21133410 52 16758306282042434702
21133410 58 17834947956192571463
21421861 104 17903094544261083963
23184049 29 18262245537553952041
23419403 2 17466190417203217925
23557571 272 18337957770888556652
23559900 14 18048602517337654542
3298306 158 17690283707706571527
3380486 145 18271250512205791681
469060 322 17483642930974393374
5265222 85 17542253184562490382
5385378 56 17544485154961088537
57527293 21 18410572924895890450
613672 6 18121489417547085515
9709674 26 18413108337989311389
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
523.4
8.8
5.12
1.43
6.45
1.78
-0.2
3.15
-2.52
-6.53
1.02
1.64
0.32
2.02
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1127.596
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
285.6
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
33
30
16
11
32
34
31
21
13
18
14
8
22
28
17
27
3
4
19
20
29
9
12
24
23
6
15
25
26
7
10
2
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
35
1 -0.56
10 0.28
11 0.42
12 0.28
13 0.28
14 0.28
15 -0.14
16 0.28
17 0.08
18 0.08
19 0.09
2 -0.68
20 -0.14
21 -0.15
22 0.47
23 -0.06
24 0.14
25 -0.14
26 0.2
27 0.45
28 0.06
3 -0.68
36 0.4
37 0.4
38 0.4
39 0.15
4 -0.68
40 0.4
44 0.15
45 0.45
5 -0.16
6 -0.68
7 -0.53
8 -0.57
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
16
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 donor
1 8 acceptor
1 9 acceptor
6 1 10 11 12 13 14 rings
6 15 17 18 19 20 21 rings
6 5 17 19 22 23 25 rings
28
5
5
0
0
0
0
0
1
78