24472717
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2
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2
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2
1
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1
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1
15
2
12
17
9
37
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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5.571
2.8994
-2.9513
-9.9497
-9.7621
3.6116
1.6636
5.7923
1.1532
-5.0955
-3.6276
4.9258
7.1635
7.0803
3.5204
-1.6057
2.6059
0.4312
0.4959
-0.9483
-0.8836
-5.9776
-5.5779
8.3975
8.2761
-7.8244
-7.342
-6.9423
9.5656
9.508
3.595
-9.2467
2.8441
-11.3655
-3.2663
-3.4838
2.9108
0.9307
1.0448
-1.4426
-1.3903
-5.6159
-4.8994
8.4501
8.2425
-7.9911
-7.297
10.5312
10.4271
3.5158
4.6458
-11.7801
-11.5863
-11.816
3.1078
1.5642
-1.1363
0.6661
0.7908
-1.0543
-4.566
-3.6313
-0.1034
1.1964
0.0495
0.1367
0.5213
1.1656
0.2559
0.402
0.8406
1.3835
0.6838
1.5311
0.5057
1.3533
0.9747
-0.957
1.6248
-0.2091
-0.113
0.8932
-1.0382
1.149
0.2439
-2.2201
-0.1975
-3.5205
0.8144
-0.8733
0.7879
2.3667
0.4179
1.9326
0.0991
1.6157
1.7657
-1.6824
2.3314
-0.9163
1.6353
-1.8297
1.4917
-0.1152
-1.7821
-2.4153
1.6524
0.9619
-0.1141
-5.4077
-1.0338
0.8461
0.3511
-0.2747
1.0888
-0.8201
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0.9213
0.0347
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0.1586
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0.5519
0.2444
0.2471
-0.0767
-1.0429
1.2186
-0.9367
1.3248
-1.0482
0.3467
-0.9944
1.1411
0.067
-0.7699
0.6254
-0.3936
0.6605
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0.3585
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-1.0237
-1.6603
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-1.9716
2.0669
-1.8121
2.2495
-1.6999
0.7878
-1.817
1.9651
-1.2261
1.2803
-0.7561
1.1154
-1.4115
-0.1777
-0.6303
0.9972
-0.4272
-0.8283
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
01756C8D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
105.3671
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.878
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10050765 1 18123187901208346124
10299344 5 18113898281704131837
10580692 12 18410855444230317345
10674148 151 17603585232319930561
11135926 11 18341037580051013558
11719270 70 18410571782703965234
12013929 2 11815906651682268845
12013929 94 18338238279835080083
12522641 33 18335140894743458074
13947934 56 18340768118567548409
14118638 360 18059860515336049721
14251764 46 17530682117628736009
15061470 23 17821725044350648253
15347591 1 18196373606644529677
15510794 2 17894632556987255947
15840311 113 13407082522327654214
15890870 6 18410576210609791898
18335252 98 18408604747379260365
19315958 150 18410015420919451591
19841028 212 18339642235281659379
20771845 140 17988915644978906238
20771845 171 18041289790609697790
21792934 111 16845569837981805528
22956985 138 17977095762016105082
232437 2 17676204680086894497
23569917 315 18340492180410700910
3178227 256 18342173393317173128
335507 130 18334857234234613861
59520647 119 18410575131982676743
59520757 100 18263084478312929498
59521120 56 17988072426613091590
6081469 158 13262669332573234952
67123 10 17530963596430967573
9663363 56 17561362889552322593
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
673.08
37.44
2.65
1.11
51.95
4.52
0.06
-8.23
1.86
-4.16
-0.76
-0.48
-0.13
0.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1438.006
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
373.7
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
5
6
2
9
4
8
12
10
7
3
13
14
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
48
1 -0.08
10 -0.14
11 0.42
12 0.33
13 0.04
14 0.23
15 0.15
16 0.08
17 -0.18
18 -0.15
19 -0.15
2 -0.33
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.09
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.29
32 0.63
33 0.66
34 0.28
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
55 0.5
6 -0.65
7 -0.57
8 -0.57
9 0.03
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 6 7 33 anion
5 1 8 12 13 14 rings
6 10 22 23 26 27 28 rings
6 13 14 24 25 29 30 rings
6 9 16 18 19 20 21 rings
34
0
0
0
1
1
0
0
1
1