11244126
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1
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40
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55
23
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54
1
1
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2
1
1
1
1
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1
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2
1
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2
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
6
1
4
8
28
1
1
9
7
34
10
13
35
1
1
15
12
45
18
17
49
1
1
16
13
46
20
19
52
1
1
21
17
53
22
19
54
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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53
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55
0.3097
-6.9672
-5.9724
0.9121
2.002
-0.209
3.1217
-1.2817
4.1435
4.4433
-3.4645
-2.1277
3.8443
-4.6213
-0.9877
4.5742
-0.3334
-0.1875
2.5172
3.982
0.4658
1.737
-5.9002
0.4902
1.3826
2.439
1.5365
-0.6541
2.6766
3.6401
-2.0828
-1.7211
-0.8706
4.677
5.2186
-3.365
-3.701
-1.9182
-2.2159
-0.4241
2.7882
3.8595
-4.7661
-4.4084
-0.8207
5.6487
-0.0467
-1.38
0.6084
2.16
2.3962
4.5881
-0.0219
2.215
-7.7929
4.9554
-0.4827
-1.6363
2.7096
2.5329
3.652
1.5743
3.7805
1.3511
0.1464
-0.5681
0.053
-1.1831
-0.1905
-0.3448
-1.9254
-2.3031
-1.3954
-3.1066
-2.7843
-1.8142
-2.1722
-0.8487
1.7301
3.1106
3.5089
2.156
3.2809
0.6399
2.0028
4.448
2.8086
4.219
2.2229
0.1097
-1.6613
-0.2606
-0.1788
1.1457
5.5094
-1.042
-1.8067
0.895
-0.5162
0.2519
-1.7805
-3.3198
-2.4053
-1.6117
-3.1333
-4.1266
-3.2797
-1.1343
-1.7899
-0.9209
0.0489
0.5372
-1.1503
0.7501
-0.3169
0.2963
0.1077
1.3693
-0.9703
-1.4822
-0.6871
-0.2718
-1.101
0.2343
-1.1646
-0.0194
0.2569
-0.9289
0.7879
0.8242
1.4293
1.6667
-0.2162
1.0043
1.6567
-0.5624
-1.2368
-0.6336
0.4599
0.9749
1.0336
1.6128
2.2854
-1.3401
-2.2458
-0.7124
-1.7146
0.7778
-0.3114
-0.2677
-0.8636
-2.0047
0.2235
1.258
-2.0573
0.0634
-0.0362
0.566
-1.6359
-0.2456
1.1743
1.5784
2.1231
2.566
0.2397
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00AB925E00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
18.6342
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.578
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10675989 125 18263932197081946900
11646440 116 18409158910114476418
12788726 201 18341907242725752556
13899415 154 18409738352410069535
14464042 87 18338518543572763562
14681490 219 18410857663536445380
14787075 74 18186522077265656347
14931854 50 18335150773842920606
19026451 147 18336260167995726586
21041028 32 18339633426223717292
21344244 78 18044349674971027442
345986 75 18343298132928796232
552612 73 17823125745329413957
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
455.72
11.8
5.31
1.38
18.98
6.85
-0.1
-7.77
2.82
-2.57
-2.1
-0.6
-0.31
-1.93
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
863.168
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
279.1
Conformer
RMSD
7
2009.12.11
1.6
Diverse Conformer
ID List
6
2012.02.08
1
33
55
68
98
84
71
3
44
41
74
26
58
31
2
94
79
83
12
73
27
65
30
62
49
43
81
60
93
34
67
52
29
69
51
28
85
91
14
50
61
19
80
36
57
77
17
22
24
6
37
97
42
35
16
66
82
25
9
15
20
75
90
4
70
45
47
64
88
54
76
32
23
95
96
8
13
87
10
40
59
72
56
78
18
48
63
11
86
39
38
92
89
7
53
5
46
21
99
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
29
1 -0.68
10 -0.29
12 0.14
13 0.28
14 0.06
15 -0.29
16 -0.29
17 0.28
18 -0.29
19 0.28
2 -0.65
20 -0.29
21 -0.29
22 -0.29
23 0.66
3 -0.57
34 0.15
35 0.15
40 0.4
45 0.15
46 0.15
49 0.15
52 0.15
53 0.15
54 0.15
55 0.5
6 0.28
7 0.14
9 -0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
14
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 23 anion
4 11 12 14 15 hydrophobe
4 4 5 7 9 hydrophobe
23
1
1
0
4
4
0
0
1
1