53301277
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-2.2697
1.1026
-0.4841
-3.5051
1.2672
-0.8315
0.7121
2.5964
-1.2169
0.878
-1.5368
-0.2232
3.5695
2.5826
0.5966
-0.8356
-1.1485
3.9856
4.9712
4.9546
1.9324
-0.2949
-2.9244
-1.501
1.8641
0.7589
-3.582
-2.8679
2.9824
-2.6871
-3.9356
-4.9097
1.2008
2.9539
-1.0492
-2.2394
3.2568
3.6741
1.9398
2.1641
5.6249
5.3981
4.3551
3.9484
5.9634
4.6651
2.8169
-1.1471
-3.5185
-0.9664
0.7117
-4.6493
2.9601
3.9512
2.9138
-2.8994
-1.8889
-4.2834
-3.7435
-4.7371
-5.1357
-5.4546
-5.2516
-0.0804
2.1209
1.367
1.7551
0.6526
-0.4151
-0.4789
1.0801
-1.9066
-1.8186
0.1816
-2.6343
0.8749
2.5387
1.2785
0.9355
0.409
3.0339
1.3713
2.8249
-2.303
-3.9392
0.0188
1.4552
-3.6135
-4.4265
0.5383
1.2473
-4.1577
0.6138
-0.0463
1.5226
-0.5433
0.4683
-2.2038
-2.1715
1.41
-0.1579
2.6414
3.2085
1.2729
0.7404
2.4997
4.0971
3.1268
3.4716
-1.735
-4.5693
-0.5173
2.0359
-5.4468
0.3532
-5.252
-3.8703
-3.7755
1.6597
0.5723
0.4605
-1.0983
-0.029
0.4541
1.9992
1.995
2.8578
-1.6844
2.6273
-3.5114
0.1013
1.0357
0.8317
0.4653
1.2948
0.1558
-0.1747
0.4405
-0.6987
0.9291
-0.9449
-1.1289
2.2559
1.2707
-0.3536
0.1104
-0.6024
-0.0184
-0.349
-2.2516
-1.0828
-0.7919
-1.4647
-2.4218
-1.9081
4.0376
4.5825
-3.6095
1.8144
1.3037
2.338
1.0149
-1.5998
-1.001
1.812
0.1705
-1.2279
0.4359
2.1548
1.5339
0.4135
-0.727
-0.7994
0.2122
0.3867
-2.9999
-1.1643
-1.5196
-1.9469
-1.4855
-2.9315
3.7894
4.787
5.4869
4.8178
3.8365
-3.6928
-2.7875
-4.5362
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
032D501D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
100.9231
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.903
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10721379 63 18053641608644085557
11421498 54 17060331950881695359
11443803 9 17537673963182304941
11578080 2 17681308522816034813
11582403 64 17606365896150194873
11763715 3 16629381567941515195
12156800 1 16392326031995314671
12160290 23 17690298414022583330
12422481 6 17970370297525658587
13004483 165 17183325761232931542
133893 2 18199186183559039762
14400156 96 17688364136804265137
15324884 4 17968389965325219678
15328829 1 17345755153541124609
15878777 1 15386777165006983155
17980427 23 13729011091219249679
17980427 26 17915206583599988728
19319366 153 17630636498778796416
20602899 9 18199737210661765060
22182313 1 17968674734367857263
23419403 2 17900572019262133315
238 59 18265598914890689334
27425 322 17487929836543465305
376196 1 17679830822101430852
44802255 64 18189051074974975012
46194498 28 18049693279974598589
469060 322 17462851213427603602
70251023 43 17908966730690028509
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
630.09
7.45
4.81
4.03
2.46
7.01
-2.19
-6.86
2.2
5.8
1.35
-8.77
-2.6
2.47
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1382.433
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
339.9
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2012.02.08
1
5
17
16
6
9
3
2
15
14
12
13
10
8
11
7
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.43
10 -0.14
11 -0.14
12 -0.14
15 0.54
16 0.09
17 0.66
2 -0.57
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.14
26 -0.15
27 -0.15
28 0.08
29 0.14
3 -0.57
30 0.28
32 0.28
4 -0.36
47 0.15
48 0.15
49 0.15
5 -0.66
50 0.15
51 0.15
52 0.15
6 0.2
7 0.44
8 0.3
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 6 7 9 10 12 rings
6 10 12 21 22 25 26 rings
6 11 16 23 24 27 28 rings
6 5 6 7 11 15 16 rings
6 8 13 14 18 19 20 rings
32
2
2
0
0
0
0
0
1
1