64962672
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6
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21
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10
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1.3877
-0.1505
-2.4568
0.0464
-2.4116
-0.7003
-2.1129
-1.0551
-0.6387
-1.9198
-2.3323
-3.0502
1.4943
0.1882
-2.1277
2.2001
2.1831
3.5947
3.5777
4.2836
-0.0703
-1.4475
-3.225
-2.1581
-1.6498
-3.3545
-3.0463
-2.7757
-4.0874
0.7524
-0.0914
-1.8373
-3.1001
-2.2863
0.8515
1.6544
4.1599
4.1141
5.3695
0.3306
-2.2559
1.7006
-0.2078
-0.4886
1.0406
-1.4557
1.7664
-1.3651
0.7919
-2.8647
-1.2737
-0.1803
2.4019
2.8255
0.0573
-0.3954
0.08
-0.3727
-0.135
1.7105
1.0681
-0.6708
-3.6457
-3.0535
-2.9851
-0.2515
-1.9366
-1.4945
2.9921
3.0743
3.5208
2.382
3.4242
1.6564
-0.5791
0.2641
-0.5391
-0.117
2.6434
-1.1693
1.6634
-0.0573
1.003
0.1623
-0.0422
-1.1319
-0.4678
1.0296
0.5408
-1.2395
-0.0359
-1.7527
-0.8805
1.1435
-1.2296
1.1291
-1.244
-0.0646
0.7611
-1.8767
1.5837
-0.2082
1.3784
0.9184
-1.6219
-2.0675
-0.9606
-1.0229
-2.572
-0.0855
-0.6449
-1.7855
-2.1899
-2.1612
2.0393
-2.1736
-0.0761
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03DF407000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
97.6731
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.521
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10165383 225 17983319039670713984
10989021 7 18189622811471634620
11578080 2 16881282022954372804
12403814 3 18261968370176543576
12633257 1 16558200439358358090
12716301 132 18266999709720717192
14181834 199 17762879362282747565
14614273 12 18339920416160086151
14787075 74 16375273629061708468
14817 1 17112339950561330969
15852999 172 18051670184168719687
16752209 62 18188750795866596383
16945 1 18260271845156694711
17357779 13 18057585733110048879
18981168 100 17417225711549340322
19049666 15 17632305531913513986
19868273 325 18187362129807921628
200 152 16660635289388000434
20361792 2 18115302418203378046
20525323 117 17894632509141475540
20600515 1 17975944847100469811
21452121 199 17764309839706150059
21524375 3 17464803580779856053
21756936 100 16952286203696496140
22112679 90 18190764078750246405
23419403 2 17262943447010640741
23557571 272 18412256242949442472
238 59 17402603053024736397
25 1 17487061046321443160
2748010 2 17989484117457890818
3286 77 17203041988793489662
34934 24 17676774179881552372
5845 1 9283570852637238179
77492 1 17458061552088333542
81228 2 18410852179010621931
90316 7 18186805755412630524
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
391.76
5.65
2.64
1.92
4.57
0.7
0.86
-1.21
0
-3.06
-0.94
0.48
0.32
-0.14
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
815.222
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
223.9
Conformer
RMSD
7
2012.05.21
0.6
Diverse Conformer
ID List
6
2012.05.21
1
10
5
14
6
13
2
12
3
11
9
4
8
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
20
1 -0.18
10 0.57
13 0.12
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
23 0.37
3 -0.57
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.48
5 -0.73
6 0.36
7 0.36
9 0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
2.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 2 acceptor
1 3 acceptor
1 5 donor
3 7 11 12 hydrophobe
3 8 14 15 hydrophobe
6 13 16 17 18 19 20 rings
6 4 5 6 7 9 10 rings
20
1
0
1
0
0
0
0
1
3