60424404
1
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8
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6
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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
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24
11
17
22
19
23
21
24
9
10
11
7
8
9
25
8
28
29
26
27
30
31
12
32
33
13
14
34
35
15
36
37
38
39
16
40
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19
41
21
21
42
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45
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48
49
50
51
2
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
1
1
1
1
1
1
1
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
13
11
36
15
40
16
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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20
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51
-2.5399
2.2043
3.4658
5.475
-3.3026
-5.1598
-5.0375
-6.3897
-4.7032
-3.0552
-2.3116
-2.9901
-0.9012
-2.7109
0.0689
1.4892
2.498
1.8183
3.1562
3.8359
4.1651
2.1048
2.376
6.4441
-5.0082
-6.9037
-7.0407
-4.7784
-4.6598
-5.3124
-4.8275
-3.8508
-2.1268
-2.2171
-3.9383
-0.6894
-3.4913
-1.7478
-2.6802
-0.1749
1.0107
4.5721
1.8331
3.0673
1.3306
1.7972
1.7506
2.8056
7.4301
6.4127
6.3554
-1.8297
-2.8491
2.4258
0.5265
0.3381
-0.4114
-1.8291
-1.2534
-0.0638
1.7603
-0.6302
2.5552
-0.143
4.0339
-0.9622
-0.5879
-1.5408
0.7436
1.1223
-1.1622
0.1693
-3.2408
3.3364
-0.5081
0.3861
-1.6116
-1.0294
-1.9888
-2.5873
0.752
-0.9164
2.157
1.8869
2.1456
2.4542
0.8577
4.4877
4.1758
4.5669
-1.9723
1.4538
-1.9503
-4.2994
-3.1114
-2.6654
3.4131
3.0957
4.3263
-0.0461
-0.9402
-1.2678
-0.6801
-0.318
0.6866
0.4053
-0.3324
1.047
1.5236
1.2205
-0.3291
-0.1028
-0.5163
-1.4014
-0.4756
-1.1727
-0.0433
0.0727
-0.0694
0.3271
0.4388
0.0426
0.2968
-1.6852
0.8184
0.2469
1.764
0.3371
2.0567
2.5632
0.8496
-0.7349
-1.0079
0.5395
0.4639
-2.0615
-1.9431
-0.8283
-0.5537
-0.6719
-2.128
0.2772
0.4599
-0.0764
-1.7188
-2.1903
-2.2021
-0.1086
1.6849
1.0047
0.363
-0.7591
1.0309
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039A00D400000003
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
90.4167
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.452
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18335413621573030392
105312 117 13038917599434338489
11370993 144 18199197187707980651
11646440 116 18060699498927662000
12236239 1 17060339647500350386
12596602 18 16805320024117954368
13073987 5 18114456765418995426
13583140 156 18339635647138567111
14341114 176 18409168852425683192
14466204 15 18339626868626632952
14849402 71 18197781201236502080
15081414 286 18202286862521143708
15806764 133 18127703629743785031
17349148 13 15213018258751614491
1768 85 18127689542193701041
17844677 252 18200886088833662371
19433438 28 18334572460111219713
21267235 1 18412269432614329210
21279426 13 18196369218063270142
21709351 56 18272638074420805374
22122407 14 17417548989991272515
23557571 272 17967816046489437445
2838139 119 14116082894494655714
3178227 256 18411985793206353314
350125 39 18410857689427561768
3545911 37 18272369771829443522
46194498 28 18410016546105632340
5104073 3 18265329512755798563
59755656 215 18410011022498108222
621550 34 18411421743424695239
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
465.45
13.79
3.82
1.2
2.81
2.88
0.13
-2.88
-4.68
0.56
1.2
1.02
-0.14
3.29
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
948.701
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
272
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
3
51
34
47
41
2
45
22
57
11
17
42
6
31
43
37
8
27
55
14
48
18
52
36
46
29
56
10
28
15
23
19
40
39
33
53
38
54
16
24
4
1
50
30
35
21
32
7
25
13
9
20
49
5
44
12
26
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.57
10 0.3
11 0.62
13 -0.14
15 -0.18
16 0.03
17 0.08
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.28
25 0.1
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.36
36 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
5 -0.66
6 -0.19
7 -0.2
8 -0.2
9 0.4
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 16 17 18 19 20 21 rings
24
0
0
0
1
1
0
0
1
1