69325371
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
8
8
8
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
2
2
3
4
4
4
4
5
5
5
6
6
6
7
7
8
8
8
9
10
11
11
11
12
12
13
13
14
15
16
16
16
9
15
10
31
15
5
6
17
18
7
19
20
8
21
22
9
10
11
23
24
12
13
25
26
27
14
28
14
29
30
16
32
33
34
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
2
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
1.0349
0.6818
0.2527
-1.6565
-0.5845
-3.0813
0.8277
-4.1144
1.5699
1.3919
-5.5288
2.8765
2.6984
3.4406
0.3708
-0.1799
-1.5632
-1.4888
-0.7264
-0.7409
-3.1802
-3.2709
-4.0361
-3.914
-5.6488
-6.2512
-5.7733
3.4611
3.1506
4.4577
1.2346
-0.8929
-0.7007
0.6371
1.706
-3.017
2.0736
-0.6581
-0.6337
-0.559
-0.6551
-0.5609
0.5246
-1.8549
-0.4239
0.5046
-1.8749
-0.6951
2.4224
3.7012
-1.5796
0.1686
-1.4933
0.2403
0.3615
-1.3995
-1.4907
0.2662
0.5139
-0.429
-1.2524
1.4195
-2.8021
-0.7104
-3.7405
3.478
4.2476
4.3222
0.819
0.0666
-1.3564
-0.1108
0.9844
0.4428
0.4556
-0.6844
0.4011
0.0218
-0.1435
-0.0873
-0.4667
-0.5214
-0.1894
0.3685
-0.6988
-0.8102
1.6531
1.6285
1.031
1.1211
-1.2596
-1.3754
0.4083
-0.9657
0.5289
-0.1324
-0.8082
-0.9017
-0.2752
1.166
-0.4228
0.7438
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0421D23B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
32.6438
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
25.372
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
104564 63 18195817270993205980
11471102 20 18411136952564595883
11578080 2 17486468435339538432
116883 192 18124878945564380607
12654215 9 18334010622538243752
13134695 92 18412260657695658221
14251717 144 18411981381737025583
14648413 74 18047193243408630379
15210252 30 17822015276517587061
15848700 24 18411134727549795684
16945 1 18129116652804945778
17357779 13 18335127670997804069
20233049 118 18113614603456385308
20606313 2 18410011061078895763
20645477 70 18272369754971782711
21501502 16 17974858263735880034
221357 26 18336536137293628461
221490 88 18193282016634908563
22289505 5 18262507110042623061
22620623 9 17768554710624513572
23402539 116 18337950091339195406
2748010 2 18053120685626364202
3060560 45 18341326768752180943
5939293 188 18265888232208689200
6443956 14 18410856564351878237
7364860 26 18268147737520835377
7832392 63 18270675501752120239
81228 2 18117568327195731424
84936 182 17699004303899210673
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
311.66
6.8
3.32
0.9
11.23
2.81
0.05
-3.22
1.36
-1.42
0.01
0.04
0.16
0.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
629.187
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
181.3
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
66
13
8
56
62
46
57
19
4
22
10
61
71
31
51
32
20
9
44
34
35
3
29
47
67
24
54
23
60
45
63
39
43
40
28
30
55
65
36
41
15
58
2
33
49
27
7
14
69
16
48
5
42
59
6
53
26
68
11
52
37
38
12
64
21
50
18
17
70
25
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.23
10 0.08
12 -0.15
13 -0.15
14 -0.15
15 0.66
16 0.06
2 -0.53
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
5 0.14
7 -0.14
9 0.08
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 11 hydrophobe
1 2 donor
1 3 acceptor
4 4 5 6 8 hydrophobe
6 7 9 10 12 13 14 rings
16
0
0
0
0
0
0
0
1
3