4495994
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41
9
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32
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38
14
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39
40
42
43
44
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46
47
22
23
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48
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27
27
49
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51
52
53
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5
10
1
2
3
4
5
6
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53
-3.2142
1.5499
-4.7162
2.0258
-1.2084
1.9607
-0.2513
0.6801
0.8664
0.6199
2.0704
1.8239
2.0529
2.1825
3.4116
1.0915
3.2127
4.7502
4.2178
5.3178
-1.3492
-2.6906
-3.0178
-3.5961
-4.2779
-4.8561
-5.1971
-3.4592
-0.2381
1.5134
0.9928
-0.0376
-0.3001
0.5746
2.9966
2.1545
1.7197
2.7491
5.456
4.7039
-0.4858
4.7213
4.9777
3.7787
5.4265
6.3036
4.6658
-2.3012
-5.5839
-6.1839
-3.6783
-3.4674
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3.5768
2.5625
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2.7895
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0.9727
-4.2285
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-4.0388
-2.1343
-3.2505
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0.4446
1.0371
1.1739
2.1933
0.4753
3.0976
1.0081
1.759
1.2433
-0.0256
1.9956
-0.5527
1.4683
0.1941
-3.2107
-4.7127
-4.8959
-3.0571
-2.2826
-3.5001
-5.0143
-2.6855
-1.1689
-3.0736
-3.8189
0.7023
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0.1382
2.6011
3.3771
4.026
2.0973
0.5717
0.755
-0.5971
2.0375
-0.2
-4.2635
-3.047
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1.0258
0.8524
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0.0452
1.2948
1.1955
2.7347
1.5276
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1.3063
1.6067
-2.1572
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0.6257
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2.2881
0.7147
1.8324
-1.474
-1.6892
-2.3424
1.1403
-1.4918
-0.6953
0.2417
-1.0357
0.4405
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00449A7A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
66.8918
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.596
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 17548941870439970368
11421498 54 16056613035945080930
11488393 25 17773898419009565286
11578080 2 17679297460383232516
12156800 1 17125316502456241626
12293681 4 17475776028668594630
12553582 1 17476368201135937939
12788726 201 17397820663175862272
13402501 40 18196377133192319299
13533116 47 18267579105758373741
13583140 156 18341043022022614141
13617811 41 17967816046943631877
14617045 38 18409738369974748835
14725015 67 17832415780723009499
15338160 23 17332221604708961632
17134984 74 18127101248355197527
17909252 39 17630064671761561318
18681886 176 18188494700263809164
20567600 347 18333168362477617490
20600515 1 17261852370329246176
20764821 26 17254846789391740671
21133410 32 16812983538486309114
21421861 104 18196096542715134265
21796203 349 17258253698673153290
22393880 68 18337676312727270414
22440779 20 16961038221564086545
23559900 14 18052524487645114185
3298306 158 18411412908244327177
4280585 95 17616531757845149474
463206 1 17760937233964502531
484989 97 18268446762250824094
5309563 4 18047474710766766211
59755656 215 18413394241288236053
6433294 58 18337950083012920507
6669772 16 18130781305188813460
7399639 24 18337659910543390749
9709674 26 18339078169052660149
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
564.09
10.44
5.54
1.46
4.43
4.18
-0.21
-4.49
-1.41
0.28
0.74
-1.02
0.06
2.11
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1155.642
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
329.3
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
8
29
18
35
31
11
25
37
7
34
28
26
12
19
30
32
2
13
10
9
17
21
23
27
39
15
20
16
22
5
38
3
24
33
36
6
4
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
28
1 -0.18
11 0.3
12 0.3
13 0.72
14 -0.09
15 -0.18
16 0.1
17 -0.14
18 0.18
19 0.18
2 -0.08
21 0.54
22 0.09
23 -0.15
24 0.18
25 0.1
26 -0.15
27 -0.15
28 0.23
3 -0.33
4 -0.57
41 0.37
48 0.15
49 0.15
5 -0.57
50 0.15
6 -0.66
7 -0.49
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 20 hydrophobe
1 28 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 donor
5 2 14 15 16 17 rings
6 22 23 24 25 26 27 rings
6 6 8 9 10 11 12 rings
28
0
0
0
0
0
0
0
1
4