60191469
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1
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54
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8
5
12
9
28
2
1
9
8
10
14
29
1
1
10
9
15
11
30
2
1
11
5
10
13
31
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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54
2.0707
-1.654
2.3059
2.0889
1.8068
1.2984
-2.4816
2.129
0.858
-0.2356
0.4227
2.3027
0.4146
1.0579
-1.516
2.6426
-3.8091
-0.4226
1.3296
-4.7872
-4.4191
4.0384
-4.9992
-5.1957
-0.4433
0.3676
4.8298
3.0392
0.6437
-0.4644
0.0197
2.3021
3.2772
1.3646
0.1356
-3.756
-2.2733
-1.1132
-3.7029
-5.2349
-5.6719
-4.3657
4.5299
3.9847
-4.3052
-6.2286
-4.554
-5.94
2.18
-1.1442
0.3576
4.3681
5.8437
4.9136
2.7656
0.2631
0.9257
-3.5298
0.8003
-1.6457
0.5117
0.7243
1.2832
1.1874
0.376
-0.7693
-1.1239
2.7336
0.5984
1.0427
0.0006
-1.939
-3.0125
1.1156
-0.6031
1.4868
0.5847
1.702
-3.3477
-3.8806
1.7497
1.2706
0.6929
2.1937
0.626
-0.9547
-1.1093
3.3706
3.1355
-0.739
0.8812
-1.5634
-1.1686
-1.2827
0.6912
1.876
0.705
2.4019
0.9138
2.064
2.5539
0.3153
3.6935
-3.9675
-4.9408
2.5351
2.0762
0.8488
-2.9534
-2.1136
2.8277
-1.6508
0.5787
-0.5152
0.0481
-0.84
-1.5253
-0.4318
0.6965
-1.1515
0.4425
-1.9659
-0.9402
1.6485
-0.1888
1.1046
-0.8321
-0.5365
1.0706
1.2964
1.8369
0.8119
0.8233
-0.0955
2.555
-1.0983
-2.424
-0.0522
1.684
-2.2323
-0.7763
-1.1293
-2.3978
-0.995
0.9714
1.8515
1.6746
0.7945
-1.0272
-1.2016
0.7085
0.6975
2.6187
0.795
1.0657
2.3279
-3.2224
1.3712
-0.3189
3.1634
2.3021
3.1725
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
039672ED00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
69.7855
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.752
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11578080 2 17841171144733541320
11582403 64 16916778647517758872
12035758 1 18338789036418702450
12422481 6 18263062367356462434
12633257 1 17531248370543844665
12778500 126 17767714693016740345
12788726 201 16037166729593673806
13533116 47 18199191699040398241
13583140 156 18060697291478027529
14178342 30 18340199795541026279
14955137 171 17530958086468000960
15775530 1 17469292874187505804
16945 1 18058432228283073566
17980427 23 18116983593062696020
17980427 26 17631429251379681276
20739085 24 18261394386436197720
21033648 29 18120340328948314336
21120745 212 16834055468858741054
22149856 69 18267047054421978203
22182313 1 17971181543870339117
23419403 2 18052523397018644926
23559900 14 18189909617161908645
25147074 1 17535466260061312412
25222932 49 17345452947543292567
2748010 2 17971459711611293061
2838139 119 16486965245668902984
394222 165 15841258355175909978
427121 178 18342736338273864666
4340502 62 18343864442010658955
474 4 17988350585268089361
57527573 199 17917432076739532440
6287921 2 18043838513911868191
6823239 73 17823720585166840555
9981440 41 14901092500841097920
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
517.23
8.25
3.84
2.44
9.91
4.37
0.1
-5.93
5.41
-2.45
-1.34
-2.27
-1.68
1.17
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1108.567
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
283.6
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
17
27
23
31
19
15
11
16
22
14
3
4
13
28
24
10
20
18
7
21
2
5
26
8
9
29
30
25
6
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
26
1 -0.68
10 0.06
11 0.44
12 0.3
13 -0.03
14 0.28
15 0.57
16 0.57
17 0.3
18 -0.15
19 0.62
2 -0.57
22 0.06
25 -0.15
26 -0.14
3 -0.57
37 0.37
38 0.15
4 -0.57
49 0.4
5 -0.66
50 0.15
51 0.15
6 -0.47
7 -0.73
8 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
5 17 20 21 23 24 rings
6 6 13 18 19 25 26 rings
8 5 6 8 9 10 11 12 13 rings
27
4
4
0
0
0
0
0
1
2