68648023
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
8
8
8
8
8
8
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
2
2
3
3
4
5
6
7
7
7
8
8
8
9
10
11
11
12
12
14
14
14
15
16
17
18
18
18
19
19
19
20
20
20
9
15
10
16
13
17
15
16
17
8
9
10
14
21
22
11
12
13
23
13
24
25
26
27
18
19
20
28
29
30
31
32
33
34
35
36
1
1
1
1
1
1
2
2
2
1
2
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
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
23
24
25
26
27
28
29
30
31
32
33
34
35
36
-0.0167
1.9953
-2.5374
-0.7279
2.6636
-3.2062
1.0171
2.2979
-0.0867
0.9265
-1.2813
-0.2681
-1.372
2.5122
-0.3735
2.8294
-3.4149
-0.2643
3.9706
-4.6634
3.1452
2.3393
-2.1418
-0.3394
1.705
3.4519
2.5676
-0.9519
-0.5333
0.7649
3.5862
4.6218
4.5528
-5.1603
-5.3444
-4.4135
2.4417
-1.5282
-1.59
3.012
-2.1182
-0.9653
0.4733
1.2158
1.1268
-0.8733
0.4337
-1.5664
-0.9128
1.5971
3.3284
-2.1354
-1.5423
4.7441
-2.8266
-2.3144
0.6138
2.1235
0.942
-2.6161
2.2337
2.1484
0.7149
4.9031
5.4264
4.9513
-3.6119
-3.2833
-2.0987
-1.8802
-2.2589
-3.3626
-1.0346
0.7511
-0.7173
1.1214
-1.4133
1.4372
-0.136
0.073
-0.6836
0.2163
-0.8789
0.021
-0.5265
1.5341
-0.0063
-0.2009
0.3784
-0.49
0.4845
0.0703
-0.2754
-0.5403
-1.307
0.2952
1.9075
1.6422
2.1798
-1.3241
0.3213
-0.7933
1.1398
-0.266
1.0551
-0.8007
0.9243
-0.1109
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
04177C5700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
59.6659
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
25.373
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10411042 1 18409445869068676071
11680986 33 18266721533368781220
12532896 13 17331392074117866758
12788726 201 18046084677963855515
13052359 8 17761208813209683034
13134695 92 18409445929656680351
13140716 1 18337664218315720363
13955234 65 18048887587176248347
14178342 30 17910383223510186346
14790565 3 17976548526108446573
14955137 171 18048600610050525496
16945 1 18120646096327661199
1813 80 18270977777124031567
20559304 39 18194689391549382605
20600515 1 17676479583853085858
20645476 183 17398681103664423278
20739085 24 18341066180380570803
20871998 22 18335134323538271727
21041028 32 18410858737383621331
21524375 3 17258496072514980917
22182313 1 18263060210934609534
2255824 54 17906453582032095405
2334 1 18409157840113595159
23526113 38 18046312401951923247
23558518 356 18189057482622970984
2748010 2 18337091411206594239
3091708 16 9426283042422158543
3380486 145 18051939740632406582
3759504 43 17471576525446736724
4175511 71 18339098041861219827
474 4 17764307636682910665
5845 1 7993133604743063479
59755656 520 16825025746679046197
6442390 28 16823078498738340915
7364860 26 18123193664890699863
81228 2 18119798115106514343
9925002 15 17899722088574364164
9981440 41 16691535904124961032
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
376.37
5.77
5.05
1.13
4.77
5.81
-0.15
-7.32
-1.3
-2.15
0.3
-0.15
0.14
0.51
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
778.142
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
211.7
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
74
78
59
69
87
68
55
84
83
45
82
27
54
60
46
56
40
64
77
70
44
16
53
85
32
37
79
86
61
42
17
63
52
80
29
81
10
66
12
75
43
49
28
31
62
65
9
20
34
41
2
71
88
48
14
36
22
33
15
67
38
30
8
21
35
72
19
76
23
11
57
73
58
6
51
5
24
50
39
7
13
25
18
47
26
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
21
1 -0.23
10 0.08
11 -0.15
12 -0.15
13 0.08
15 0.66
16 0.66
17 0.66
18 0.06
19 0.06
2 -0.23
20 0.06
23 0.15
24 0.15
3 -0.23
4 -0.57
5 -0.57
6 -0.57
7 -0.14
8 0.14
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 14 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 7 9 10 11 12 13 rings
20
0
0
0
0
0
0
0
1
1