5283205
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
51
52
53
54
55
8
8
8
6
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
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
11
12
12
13
13
13
14
14
14
15
15
16
16
17
17
17
18
18
18
18
19
19
19
20
20
21
22
22
22
4
5
23
55
23
5
6
24
7
25
8
26
27
10
28
29
9
30
31
11
32
33
12
34
13
35
36
14
37
38
39
40
15
41
42
16
43
17
44
20
45
46
19
21
47
48
22
49
50
21
51
52
23
53
54
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
4
1
5
6
24
3
1
5
1
4
7
25
3
1
10
7
34
12
14
37
1
1
15
14
43
16
17
44
1
1
20
17
51
21
18
52
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
51
52
53
54
55
-1.0128
-0.7769
1.0946
-1.6006
-0.2237
-2.7634
0.9957
-2.901
-4.1291
1.2777
-4.2335
2.3976
-5.4351
3.5106
4.2437
3.9362
2.8213
0.4731
-0.1283
2.2577
1.211
-0.929
-0.086
-1.7177
-0.0647
-2.6897
-3.6731
1.8326
0.8581
-2.964
-1.9962
-5.0346
-4.0701
0.5359
-3.3291
-4.3091
2.5258
-5.4874
-5.3678
-6.3669
3.1834
4.2322
5.0709
4.5549
3.2272
2.0239
1.1217
-0.3423
0.6779
-0.7914
2.7336
0.8586
-1.741
-1.3701
-0.2174
-4.0305
0.8555
2.0737
-2.9704
-2.8474
-2.3185
-3.0349
-0.8427
-0.1901
-1.8946
1.2867
-1.157
1.9471
-1.3784
-0.1034
0.7114
0.4512
1.8915
3.033
1.7313
2.3745
2.5798
1.8322
-3.1155
-2.1992
-2.3886
-2.8595
-3.2918
-3.9242
-0.7633
-0.3032
-0.7186
-0.2852
-1.6797
1.8143
1.3916
-0.3861
3.0036
1.8885
1.4655
-1.838
-2.0755
0.1649
1.5933
-0.1126
-0.1709
1.2951
1.2417
3.7043
3.631
2.1551
3.2825
1.9249
3.4432
0.3739
0.6523
-2.9054
-2.4828
-0.1125
0.4726
0.5325
-0.3789
0.1338
0.7694
-1.3148
0.3897
-1.2775
1.0468
-0.2953
0.0044
1.025
1.9953
0.7845
-0.0446
2.5379
1.9993
-1.2646
-2.267
-1.1778
1.3239
1.6252
0.2456
0.2742
-1.0099
-0.9588
0.4352
0.4475
1.8605
-2.0793
0.7122
-0.6984
-2.0336
0.766
2.1378
0.7334
0.6403
-0.7396
-0.648
1.1764
2.8449
1.5776
0.1381
1.1224
-0.3683
0.5939
3.4187
2.4817
-0.9394
-1.7732
-3.5514
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00509D8500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
15.0438
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.58
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12633257 1 18340469119633056018
12778500 126 14346077452713765509
13402501 40 18343302535322820946
144659 178 18269850747656952145
144659 39 16010422445357405485
17093844 170 18341052921642331592
17859628 37 18056476390476373978
20600515 1 18334587870817829526
21330990 113 18336825278053849673
23598288 3 16227985048454261233
25265897 201 16987743279932730183
35225 105 16956700725227438870
3524813 1 18266742380971295862
445580 2 18131350812676152288
5283178 26 18338222851578965845
57091435 65 17255686824432097578
58250162 1 17186450577146724653
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
455.72
7.61
4.76
2.38
5.89
2.72
-1.09
-1.93
3.35
1.34
0.41
-1.11
-2
1.35
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
871.537
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
277.8
Conformer
RMSD
7
2009.12.11
1.6
Diverse Conformer
ID List
6
2012.02.08
1
42
98
53
34
31
27
68
13
30
70
60
50
55
71
81
91
80
102
62
14
83
72
97
89
49
64
100
52
28
36
69
85
82
76
61
21
87
48
67
41
37
8
54
88
10
74
96
46
18
19
51
17
47
24
6
45
4
38
103
92
32
40
20
94
73
7
78
5
105
44
16
3
22
66
99
33
58
23
75
26
104
84
90
101
57
25
79
59
15
63
35
77
29
2
11
93
39
12
86
43
56
95
9
65
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
27
1 -0.3
10 -0.29
12 -0.29
14 0.28
15 -0.29
16 -0.29
17 0.28
18 0.14
2 -0.65
20 -0.29
21 -0.29
22 0.06
23 0.66
24 0.1
25 0.1
3 -0.57
34 0.15
37 0.15
4 -0.05
43 0.15
44 0.15
5 -0.05
51 0.15
52 0.15
55 0.5
6 0.09
7 0.23
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 18 19 21 22 hydrophobe
4 6 8 9 11 hydrophobe
23
2
0
2
3
3
0
0
1
1