60187438
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11
6
14
13
35
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12
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15
36
2
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14
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11
17
39
1
1
2
5
10
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-10.46
-0.0879
0.595
-4.0878
8.1361
-2.7663
3.0454
-5.0368
3.837
4.8502
-1.4985
0.3325
-1.1862
-0.3513
-0.7693
0.6627
-0.6341
1.7942
-3.9892
3.5282
4.6761
-6.4206
5.5611
-7.3311
-6.8748
5.0665
6.9208
-8.6957
-8.2394
5.9314
7.7858
7.2911
-9.1498
7.5644
-1.5962
1.2185
-0.3631
-2.0449
0.5635
-1.6476
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-0.2166
0.9454
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-1.0929
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2.0808
1.5438
0.3918
3.0307
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4.0104
7.3292
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5.4809
8.8442
8.3784
7.1362
6.8424
-1.0584
1.0734
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-1.4763
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-0.0276
2.5931
0.022
3.2465
2.4394
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1.7921
0.3462
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1.7786
3.2155
-1.0042
3.2399
-0.5835
1.3527
1.2753
-0.2535
0.1563
0.4555
-1.2343
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0.354
0.184
-1.506
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-2.0296
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-4.3872
-1.5099
1.3034
-0.1441
0.3588
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2.3218
2.2877
3.6894
3.8103
-0.3986
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0.7584
4.2649
2.7006
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0.6765
0.7488
1.2222
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1.3512
0.7356
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2.388
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-0.0008
1.1513
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1.3371
-0.3053
0.4464
-1.4784
1.4828
-0.2259
0.5406
0.0896
-0.9869
0.8021
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396632E00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
83.1223
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.877
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10055352 69 8718527424750044387
10066227 49 18410575093838848963
10258705 36 18042416875406061307
10533779 47 18262531376892929507
11374522 155 11311472728772170322
11374522 175 18336262341196924467
117089 54 18195253214030992470
11719270 70 17917999403686140583
11828042 163 18048878495010480021
12133447 93 16588291771261991085
12592606 108 18409167692652404139
13811026 1 18408322176753119065
14202775 3 18261115232045626507
14216079 64 18409448077319338242
14617042 71 9367342652264029547
15183329 4 17749105599780996049
15475509 8 16153706539822873405
15840311 113 17968377952718619301
16664035 1 18413669132460611256
18393751 57 12463565163093682584
19301676 85 18334299742911326274
19301679 30 18269557148688190790
19304671 126 14201697376804044478
19315958 150 18339640174282744352
19841028 212 18408601453445689674
21133410 58 18335701684523807018
21781055 127 15936689273625289981
3103668 31 17749660788966462741
4149490 64 18340492270314597379
4561138 5 17988363788325099304
474113 269 18411983529183646318
57634706 280 12103846756806329540
59682541 35 12319734787041272893
6081469 158 18186519878305379510
6204607 403 7925625639782951991
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
644.05
30.31
3.66
1.26
39.17
0.16
0.2
-25.14
-1
-9.92
-0.02
0.82
0.01
0.62
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1372.201
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
358.2
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
5
31
35
32
30
12
14
38
28
27
13
15
29
19
26
11
17
24
2
36
20
9
8
21
37
18
16
34
7
10
33
23
25
6
3
22
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
43
1 -0.19
10 -0.23
11 0.3
12 0.28
14 0.28
17 0.28
18 0.26
19 0.69
2 -0.56
20 -0.3
21 0.17
22 0.12
23 0.05
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 0.08
33 0.19
34 0.28
4 -0.57
46 0.37
49 0.4
5 -0.36
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
7 0.31
8 -0.55
9 -0.42
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
5 7 9 10 20 21 rings
6 2 11 12 13 14 15 rings
6 22 24 25 28 29 33 rings
6 23 26 27 30 31 32 rings
34
3
3
0
0
0
0
0
1
3