2681766
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
16
8
8
8
8
7
7
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
4
4
5
6
6
7
8
8
8
9
9
9
10
10
10
11
11
12
12
13
13
14
14
15
15
16
16
17
19
19
19
2
3
6
12
18
19
18
8
9
20
10
21
22
11
23
24
11
25
26
27
28
13
14
15
29
16
30
17
18
17
31
32
20
33
34
2
2
1
1
1
1
2
1
1
3
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
2
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
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10
11
12
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18
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20
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22
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34
2.0909
1.22
3.1807
-2.8505
-3.2316
2.6856
-4.7028
1.7022
3.7151
2.1104
3.6036
1.0695
-0.2599
1.6186
-1.0653
0.8132
-0.5286
-2.4646
-4.2185
-4.488
1.8324
0.6563
3.5148
4.7097
1.8589
1.6076
4.0097
4.1348
-0.6674
2.6585
1.2308
-1.1376
-4.8667
-4.4227
0.4862
1.3853
-0.1958
0.1117
-1.9666
1.2739
2.91
1.906
0.5687
1.439
1.2118
-0.7483
-0.4611
-1.9794
-1.4355
-2.9537
-2.6817
-1.1526
0.4571
1.825
2.9916
1.6936
-0.5009
0.7176
2.1674
0.4946
0.5786
2.171
0.5068
-2.2152
-3.9245
-3.4557
-0.2408
0.3691
1.4738
2.2095
2.1489
-0.026
-0.9156
0.0919
0.5216
-0.8354
-0.72
-2.2262
-2.0933
0.7267
0.4698
0.4126
-0.1197
-0.1772
-0.4432
-0.3974
-0.2716
0.1708
-0.7512
-0.6293
-0.7995
-0.2907
-3.002
-2.4671
-2.8869
-2.11
0.7434
0.6158
-0.4279
-0.9029
0.2703
-1.3447
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0028EBA600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
35.2826
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.466
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10382601 240 17240770583586573020
10670039 82 18410298012413306909
10764073 3 17842809211126890266
11582403 64 16053174914587852914
11640471 11 17607239050480326606
11725454 13 16484688178498701010
12173636 292 18194401332003211975
12422481 6 17899107470322523224
12633257 1 16950833756613729265
12644460 14 17458064841611315152
12788726 201 17826793947568347595
13965767 371 18190158149138436272
14251757 17 17275390919142535321
15664445 248 16179322205818374798
1601671 61 18261955146283274156
16752209 62 18268429208091763591
17357990 137 17896587578518280806
17810953 82 18052258397869654721
17921350 177 16593075561027921853
1813 80 17533187849168481394
18186145 218 17561088054826965203
20233049 118 18342170107355806280
20539784 86 15647317668015897434
21304253 335 18270386205835188042
21503847 285 17822859662834710321
21864079 5 18263927798955846773
23419403 2 17769349662443976294
235170 7 15625926656645254557
23526113 38 17343523368591627566
23557571 272 17488454355461356459
2637199 183 17968391146541303492
445580 8 18113620075382487997
474 4 18186800253981328915
513532 50 17202474512055496693
5161694 15 17346048864631774316
5262128 65 16558198227333565241
5283173 99 18198352955994082212
57100710 29 18190171467715625878
5895379 119 18193557998369494772
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
382
7.76
3.14
1.78
8.43
0.84
0.3
-6.22
-0.89
1.54
-0.58
-2.19
-0.8
-1.75
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
786.558
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
218.2
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
73
57
32
25
100
16
102
59
26
19
52
61
85
35
21
5
82
64
97
86
33
48
92
44
76
3
39
54
12
95
47
45
30
106
68
37
93
53
107
23
36
80
84
43
105
98
66
38
101
87
2
65
28
56
67
89
11
8
79
60
72
99
71
62
103
24
58
42
94
81
104
13
78
69
70
75
74
14
9
7
10
91
51
4
77
96
27
50
83
22
31
49
29
63
55
41
6
17
34
18
15
20
46
40
90
88
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
22
1 1.45
12 -0.01
13 -0.15
14 -0.15
15 0.09
16 -0.15
17 -0.15
18 0.63
19 0.48
2 -0.65
20 0.36
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
4 -0.43
5 -0.57
6 -0.85
7 -0.56
8 0.36
9 0.36
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 7 acceptor
5 6 8 9 10 11 rings
6 12 13 14 15 16 17 rings
20
0
0
0
0
0
0
0
1
1