3565769
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29
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27
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9
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11
35
13
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41
29
30
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46
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51
34
52
53
1
1
1
1
1
1
1
2
2
1
1
1
2
1
1
1
1
2
1
2
1
1
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2
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1
1
1
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2
1
1
1
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1
2
2
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1
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1
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2
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1
1
1
1
1
1
2
1
1
9
7
10
11
35
3
1
15
1
14
19
24
37
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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24
25
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28
29
30
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46
47
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49
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51
52
53
-2.1734
1.1683
-5.2078
3.9878
-1.7242
3.7881
-0.4
0.4698
0.9181
2.0042
1.0368
-0.501
1.7386
-1.5907
-2.7288
2.7921
3.3607
1.0583
-4.0065
1.1853
1.2554
3.4895
3.0937
-5.1773
4.495
4.0993
5.3262
4.7999
-5.7222
-5.7081
5.8944
-6.8296
-6.8156
-7.3764
0.9317
0.9869
-4.2614
1.2233
1.3538
3.2633
2.5562
5.0408
4.3369
5.9386
5.3192
5.583
-5.2806
6.9188
5.2805
5.8912
-7.266
-7.2413
-8.2386
1.1464
-3.8198
-0.953
-1.0468
-2.124
-0.1713
-0.4713
1.5264
-1.0767
-0.0501
-2.2729
0.7447
1.1356
-1.079
-0.2493
2.1117
-0.4179
-2.3208
-0.5693
-3.6562
-4.5711
2.0791
3.0729
0.2106
3.0141
4.008
-1.4698
3.9786
-0.0269
1.1674
-2.1517
0.7136
1.9078
1.6809
-1.3588
-1.4502
-1.4767
-3.9318
-5.6445
1.3331
3.1088
2.9909
4.759
-0.5978
-2.1698
4.7066
1.3531
-2.4896
-3.0143
-1.4689
0.537
2.661
2.2574
-0.2862
0.7193
-1.753
0.0565
1.6479
2.1902
0.6403
-0.3369
0.884
0.6343
0.0069
0.0008
0.042
1.0261
0.5531
-0.2149
1.0788
-1.3642
0.7631
-1.8445
-0.8169
-1.4198
0.7464
0.32
-1.665
0.5011
0.3363
-0.7047
-0.9308
1.1693
-0.89
-1.3443
0.7558
-0.501
1.9452
-2.0038
1.3065
-2.8903
-0.895
-2.1778
1.6908
-2.6037
1.2488
0.5922
1.1793
-0.8957
2.151
-0.7108
-1.1696
-1.7461
-2.323
1.4124
-0.823
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
003668C900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
83.3184
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.603
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10675989 125 18411145705586944465
10721379 63 18270132192652215711
10906281 52 18334586736967354169
11135609 127 18340758304588440885
11135609 149 17834939885826728623
11621639 179 18261111859878783172
12608794 3 18045186523747257242
13140716 1 18335423508123496066
13540713 4 17970363696229567874
13944108 23 18265057924952675237
14747281 78 18188792564186023983
14790565 3 18268146637840214205
15064981 113 17631729362605150941
15439362 3 18338238271340168876
17980427 26 17532352340268721962
21033648 144 18187357792207385821
21033648 29 15936954302597087831
22121540 332 17531791503428219420
22311459 1 18335983056505348010
23559900 14 18411420574930288779
3178227 256 18335703806511243554
350125 39 18333452045389609112
3633792 109 18343867710481096000
376196 1 18262236741424156619
4058900 60 18337400421403177667
5104073 3 17967813894621379577
59755656 215 18338233743938119811
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
672.56
15.66
5.17
1.54
27.02
1.12
-0.18
-10.49
-2.76
-8.99
-1.38
-0.13
0.38
-0.43
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1466.909
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
370.8
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
17
21
13
3
16
19
6
20
2
18
15
5
14
4
12
9
10
11
7
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
46
1 -0.24
10 -0.12
11 -0.14
12 0.65
13 0.14
14 0.62
15 0.12
16 0.03
17 0.71
18 -0.15
19 -0.18
2 -0.08
20 -0.15
21 -0.11
22 -0.15
23 -0.15
24 0.03
25 -0.15
26 -0.15
27 0.28
28 -0.15
29 0.19
3 -0.19
30 -0.15
32 -0.15
33 -0.15
34 -0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
5 -0.57
51 0.15
52 0.15
53 0.15
6 -0.57
7 -0.42
8 -0.62
9 0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 5 acceptor
1 6 acceptor
5 1 7 12 14 15 rings
5 2 11 18 20 21 rings
6 16 22 23 25 26 28 rings
6 24 29 30 32 33 34 rings
6 7 8 9 10 12 13 rings
34
1
0
1
1
0
1
0
1
1