64962685
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17
8
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6
1
1
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1
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1
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1
1
1
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6
11
26
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10
21
8
22
23
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15
24
11
12
25
27
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29
16
17
33
34
35
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31
32
18
19
36
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20
38
39
1
2
2
1
1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
2
1
1
6
5
7
10
21
3
1
9
4
11
12
25
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
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39
-1.2942
0.6087
0.5757
-0.5647
1.6458
1.8949
2.9782
3.6048
-0.4284
0.588
0.6133
-0.1101
-1.8871
4.2651
4.6332
-2.3166
-2.7389
-3.5979
-4.0202
-4.4498
2.2008
3.7792
2.5689
2.8447
-1.3758
2.3882
0.6965
0.1956
-0.9775
4.169
5.0613
5.4548
4.8317
3.5256
4.9591
-2.4322
-3.9479
-4.6818
-5.4469
1.4138
1.568
-3.5118
-0.4443
-1.5011
-0.3882
0.5213
1.4573
-1.9102
0.3702
-2.3871
-2.3845
0.1401
0.6902
2.3712
1.0001
-0.1709
1.5492
0.3783
1.2384
-0.828
-0.0906
1.117
2.1126
-2.3614
-1.7989
-1.8114
-3.4367
-2.3071
2.9588
3.074
1.7929
1.3705
0.1975
-0.069
-0.8153
2.2216
0.1409
1.667
-2.1713
0.4493
-1.231
0.1507
-0.9473
-0.0555
-0.6225
0.425
0.2634
0.1598
-0.7348
1.6781
0.169
1.5716
-0.2455
-0.8415
1.2289
-0.7923
1.2783
0.2677
0.8954
-1.0598
-1.4498
0.86
-0.0612
-1.5734
2.1435
1.6732
2.3372
-1.0447
0.4773
-0.682
2.2172
2.209
1.1956
2.0434
-1.5715
2.1063
0.3069
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03DF407D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
81.0452
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10692045 39 17845637167998066490
10871710 139 17035870252437231196
11132069 177 18261117382847366189
11543360 7 14620793829525867704
121448 382 17844222203010164150
12403814 3 17750226066295596716
12670546 56 17168131365003652008
12788726 201 17835787969989875082
12892183 10 16660355983232819240
13140716 1 18413390917137198658
13583140 156 17168685519096172332
14178342 30 17458919132772481241
14787075 74 18341333404940493633
15219456 202 18261680255602132989
15309172 13 18412543232015184913
15342168 16 18413112783344149621
15375358 24 18040713620140290541
16945 1 18127702530032047519
18186145 218 18201727236471645356
19784866 34 18131628980422706064
204376 136 18341895216184151864
20600515 1 16805615780377889237
20645477 70 18196083344828947895
21524375 3 18336817680114044178
21731228 192 18335980951844408474
22079108 93 17917151705790241401
22182313 1 18126873653121131430
23402539 116 17749664194927151099
23419403 2 17196909990765039655
23557571 272 17531824428542086245
23559900 14 17314521326488681903
25 1 18272089391916412576
2748010 2 18269859621301484870
314173 85 11314299542964506944
350125 39 18053668259069208969
4340502 62 18342462534757538947
458136 41 18342748385804881150
474 4 18273216387050543344
5104073 3 18189062997603865433
621550 34 18335426716717253941
633830 44 17774455905194548269
7097593 13 17313375777718091160
7364860 26 18126284142857615478
77492 1 16844441627598100543
81228 2 17686881126907590690
81539 233 18410854326309621175
8272917 22 18057613075125153261
84936 31 18199189490509596487
90316 7 16443344243714063061
9862522 239 18262501684997956364
9925002 15 17687756351290925727
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
391.76
7.74
2.89
1.55
1.98
2.21
0.17
-6.72
-2.46
1.16
0.83
-0.24
0.21
0.93
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
807.561
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
224.8
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
18
41
59
52
13
26
51
45
43
44
2
61
19
39
27
53
29
4
55
38
46
36
6
3
49
58
70
42
47
24
14
71
21
62
16
64
8
65
54
32
15
57
33
31
20
67
25
28
35
72
5
50
68
17
11
40
30
37
74
73
7
9
56
12
66
63
10
23
48
34
60
69
22
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.18
10 0.57
11 0.57
13 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
26 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.73
6 0.36
9 0.36
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
3.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 2 acceptor
1 3 acceptor
1 5 donor
3 8 14 15 hydrophobe
6 13 16 17 18 19 20 rings
6 4 5 6 9 10 11 rings
20
2
0
2
0
0
0
0
1
6