54582346
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53
16
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9
10
17
47
17
6
7
9
21
27
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30
10
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31
32
14
13
17
33
34
15
35
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22
41
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26
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53
48
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50
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1
1
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1
1
1
1
14
9
37
18
40
19
2
1
19
18
41
22
42
20
2
1
2
5
10
1
2
3
4
5
6
7
8
9
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11
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13
14
15
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17
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53
-2.4335
-3.765
-5.3296
-3.142
8.1563
-3.1007
-4.3153
-3.4981
-2.0599
-4.1193
-3.3563
-5.5997
-5.197
-0.7466
-6.6777
-6.4782
-4.2621
0.4202
1.7521
4.2323
6.8387
2.8558
4.4582
5.3096
5.7613
6.6128
8.4016
9.2822
-3.7622
-2.1146
-4.527
-2.8675
-2.3174
-3.5994
-5.7885
-5.0501
-0.6254
-7.6832
-7.3316
0.3596
1.8043
2.7649
5.8854
7.4165
3.6521
5.1515
-4.3616
9.2297
9.3324
10.2353
8.0313
7.9373
9.4722
-2.7153
5.1185
3.4845
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0.648
1.1009
-1.0555
1.886
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-2.4186
3.4018
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-0.5615
-1.4246
-2.7924
3.9817
-1.2177
-0.6591
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0.154
-1.339
0.5514
-1.7089
1.0399
-1.2203
2.0743
-0.2646
1.3654
1.4308
1.6372
1.5517
3.6437
3.8851
0.5236
-4.3806
0.4482
-1.0452
-3.4655
-2.2269
0.3468
-2.3559
2.1171
-1.9498
1.2785
-2.7833
5.4853
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0.2705
2.5897
2.5072
2.298
0.3366
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0.0685
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1.065
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0.0404
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-0.0252
-0.3087
-0.1352
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0.1472
0.0949
-1.0267
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1.349
1.8983
0.684
1.8881
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0.2308
0.665
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0.4451
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0.0093
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-0.1663
-0.2499
-1.3557
0.9615
-0.8248
0.1721
-0.7461
1.0403
0.2135
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
0340DC4A00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
80.9044
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.648
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10050765 1 18266459806736626198
100830 39 18411136926514944356
10411042 1 18194402428296350139
10595046 47 18409166606437765066
10669705 176 18411982430104457598
10670039 82 18411696586734602361
11101153 10 18337956799962210269
11315181 36 18201442514906438667
12082328 90 18343582928437459750
12107183 9 17830165810327885562
12788726 201 18334851706986679123
13073987 5 18409166593711073106
13885169 127 18410575085249044142
13947934 56 18336540521975351850
14118638 360 18260827090429956282
14150022 121 18408602569525230837
14512766 119 18264772069035379444
14933364 13 18341614845673750534
15183329 4 18410575098265730890
15289351 153 18409439273216968306
15328684 2 18042108904780518968
15347591 1 18339642218544732558
15419008 145 18335408055754571368
15419008 42 17843123593663319470
15419008 47 17846494867922706144
1577012 14 18335701599151195978
16126227 98 18198349455685511073
17686467 74 18200028589590630019
17844677 252 18411989069981569522
19427546 20 18410292489475519941
20721686 56 18267021850398596961
21130935 74 18336824200866787282
21236236 1 18412826854865641257
21315763 28 18411982477718473122
21792961 116 17632300047651811490
23559900 14 18267579281662037979
249057 25 17967824863946481396
283562 15 18408040689952381563
3418910 222 18262531414867574860
4073 2 17968943127850669994
4144715 1 18337682940442712610
4325135 7 18340487863287644910
437795 83 18342449322937542133
497634 4 18261108556753006879
58083652 198 15936414472737666268
59567204 34 18412262814339154233
5969126 39 18343577474045206799
6327066 14 18119808007076327181
9831232 110 18057332687445978854
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
558.38
26.04
4.75
0.73
53.78
6.87
0.06
0.31
-0.86
-12.24
-0.23
-0.36
0.22
0.37
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
1173.313
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
315.8
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2012.02.08
1
4
7
16
12
2
9
8
5
6
11
14
3
15
10
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
40
1 -0.08
10 0.04
11 0.06
12 -0.15
13 -0.15
14 -0.11
15 -0.15
16 -0.15
17 0.66
18 -0.15
19 -0.15
2 -0.65
20 0.03
21 0.1
22 -0.18
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.37
28 0.37
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.18
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.5
5 -0.84
6 0.51
7 0.33
9 0.33
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 2 acceptor
1 3 acceptor
1 5 cation
3 2 3 17 anion
5 1 4 7 9 10 rings
6 20 21 23 24 25 26 rings
6 7 10 12 13 15 16 rings
28
0
0
0
2
2
0
0
1
1