2839377
1
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44
35
8
8
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8
7
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6
6
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6
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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
2
2
3
3
4
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25
20
12
14
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24
17
23
17
14
35
36
22
9
10
11
26
12
17
15
16
14
22
13
19
27
28
18
20
29
21
33
30
31
32
21
34
25
37
38
39
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41
42
43
44
1
1
1
1
1
1
1
2
1
1
1
3
1
1
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1
2
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2
1
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2
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1
1
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1
1
1
1
1
1
1
1
1
1
8
9
10
11
26
3
1
2
5
10
1
2
3
4
5
6
7
8
9
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11
12
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44
-1.8227
2.9728
-2.2046
-0.1663
0.7572
3.2407
0.2898
0.3978
1.1723
-0.8641
1.2293
2.3743
3.21
2.4367
-2.105
-0.773
0.5768
-3.2683
2.8911
-1.9363
-3.184
0.7102
-0.8147
-3.5188
-1.6012
0.1785
3.0626
4.2732
0.1936
3.5254
1.8479
3.07
-4.2705
-4.0994
4.1285
2.9577
-1.4922
-0.0612
-4.0476
-4.0878
-3.4091
-2.1122
-0.9392
-2.3454
-0.174
-0.4658
-0.8551
2.4662
2.1377
-2.7561
-4.235
-0.6645
0.6304
-0.6018
-1.8732
0.678
1.9032
-1.7283
-0.6996
-0.4443
1.8257
-0.6394
2.5679
-0.3841
-0.4818
-3.1777
3.6591
-0.9462
4.2585
-0.7886
2.6255
1.6352
-0.3663
3.4489
2.8961
1.8869
-0.7081
-0.437
-2.5377
-3.7196
3.4148
4.3751
-1.8331
-0.0242
-1.0662
5.1736
4.4911
3.5454
-4.0716
-0.4852
1.9196
0.3183
2.4156
-0.6493
0.8571
0.7601
0.6343
-0.0508
0.3516
0.0315
-0.1892
-0.2391
0.5697
-1.4297
1.253
-0.1975
-1.514
-2.197
-1.5808
0.6307
0.7714
2.4661
-0.3748
1.8297
0.622
-0.1582
-1.9209
-1.6563
-1.5611
-2.3531
0.2109
-2.1653
-1.0835
-0.5268
1.5973
1.1181
2.1007
2.3053
3.549
-0.063
-1.2155
-0.7449
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
002B535100000008
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
62.1816
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.746
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 17901689363578226380
12156800 1 17330330062139975589
13140716 1 18268445537737018496
13149001 5 17692526037106702428
13911987 19 18263359364592705596
14910302 57 15168854574325941501
15664445 248 13894024628295185517
16945 1 18409455790864616306
18219364 16 18048031062742474905
20600515 1 17693978423300726628
20691752 17 18200020888804062552
22112679 90 17489868224108750922
23419403 2 14643106296149940181
23598291 2 17988922267380321435
238 59 17905010949624859767
6438718 38 17552623760717888374
70251023 43 18270390586612464487
81228 2 17257058512474911362
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
486.99
4.96
4.53
2.75
0.04
0.76
1.99
0.19
0.96
-1.98
-1.15
2.88
0.61
0.6
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1015.002
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
283
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
8
15
35
23
34
14
22
37
30
18
24
28
32
38
33
6
1
29
19
17
5
26
12
25
7
9
27
31
20
3
16
36
11
13
4
21
10
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
28
1 -0.11
10 -0.14
11 -0.07
12 -0.06
13 0.14
14 0.18
15 0.08
16 -0.15
17 0.71
18 -0.15
2 -0.15
20 0.11
21 -0.15
22 0.49
23 0.28
24 0.28
29 0.15
3 -0.36
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.43
5 -0.57
6 -0.9
7 -0.56
8 0.42
9 -0.12
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 hydrophobe
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
6 10 15 16 18 20 21 rings
6 2 8 9 11 12 14 rings
25
1
0
1
0
0
0
0
1
2