53377447
1
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10
11
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18
19
20
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22
23
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28
29
30
31
32
33
34
35
36
37
38
39
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
4
5
5
5
5
6
6
6
7
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8
9
9
10
10
11
11
12
13
13
14
14
15
17
17
18
19
19
20
20
21
21
22
16
8
9
30
12
17
16
18
35
6
7
8
23
7
24
25
26
27
28
29
10
11
12
13
14
31
16
15
32
15
33
34
18
19
20
21
36
22
37
22
38
39
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
2
1
1
1
2
2
1
1
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
0.4854
-1.8636
0.8997
2.3828
-2.3654
-3.2413
-2.0863
-2.9069
-2.0952
-1.0465
-3.3942
0.3434
-1.2965
-3.6444
-2.5955
1.0734
2.2251
2.9805
2.8171
4.3046
4.1403
4.8834
-1.6907
-3.1513
-4.2408
-2.3106
-1.2202
-3.3741
-3.6849
-0.9123
-4.2422
-0.4891
-4.6555
-2.79
2.9274
2.2508
4.8887
4.5916
5.9124
-2.1849
0.8403
-0.2081
-1.0907
3.1889
4.2344
3.6642
1.8124
-0.5467
-1.4609
-0.9976
-1.015
-2.8263
-2.3631
-3.2774
-1.5001
0.2042
-0.2364
1.0706
0.1718
1.4851
1.0353
3.5015
5.2506
3.9603
3.0056
4.2966
1.7824
1.6063
1.1469
-0.3253
-3.5511
-2.7149
-4.3404
-1.3943
1.4276
-0.1724
2.1581
1.3587
2.1045
-0.1726
-0.8143
1.3947
-0.0566
0.5691
1.339
-0.2641
-0.3093
-0.212
-0.5437
0.0373
-0.3492
-0.6809
-0.5836
1.2796
-0.6217
0.4646
-1.5464
0.6376
-1.3813
-0.2905
-0.8444
0.2049
0.8835
2.169
1.4916
-1.2557
0.4817
-0.0042
-0.6296
-0.2826
-0.8643
-0.692
2.1966
-2.4032
1.4867
-2.1047
-0.164
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E79A700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
77.0885
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.627
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10937287 8 18125163723535219045
1100329 8 18339084912436612701
11640471 11 18261675852780899096
12107183 9 18048589327583077730
12173636 292 18341605967643657445
12236239 1 18041831947550649279
12293681 160 18117265064024027107
12788726 201 18337114578276006239
12954195 1 18412553115177869638
13009979 54 18116689907694572994
13140716 1 18193282020865903163
13583140 156 17560784551495710610
138480 1 16466995537686224941
13965767 371 17756711836237799597
14739800 52 18268969025989951280
14787075 74 17606402309352955355
14790565 3 18269843030317950817
14955137 171 17978532024353578555
15420108 30 17975402526065115312
15961568 22 17838045271699072592
17818456 19 18267291046316931338
18785283 64 17475527075431617009
20510252 161 18343019978288521537
20600515 1 17699307747680814023
20739085 24 17041479410757962027
21033650 10 18265639691864117820
21427221 339 18044366133021103434
235170 7 17632027450108537324
23557571 272 18202284736048232084
23558518 356 18264204721341492459
23559900 14 17827637277703149284
350125 39 18053674573045797199
38570 142 17679618625753956204
474 4 17458619073082117782
5048184 11 18266182725194896293
5895379 119 18411138035365904924
7164475 11 18411136961244123534
7808743 9 18341614776358428496
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
431.94
8.12
4.66
1.35
7.18
3.99
0.35
2.94
-1.57
-7.76
0.96
0.88
-0.12
-2.18
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
945.938
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
232.8
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
8
7
18
17
19
11
3
15
12
14
9
2
10
16
6
4
13
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
37
1 -0.57
10 0.09
11 -0.15
12 0.36
13 -0.15
14 -0.15
15 -0.15
16 0.63
17 0.18
18 0.12
19 -0.15
2 -0.87
20 -0.15
21 -0.15
22 -0.15
23 0.1
24 0.1
25 0.1
26 0.1
27 0.1
3 -0.63
30 0.4
31 0.15
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
5 -0.19
6 -0.2
7 -0.2
8 0.46
9 0.1
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 acceptor
1 2 cation
1 2 donor
1 3 acceptor
1 4 donor
6 17 18 19 20 21 22 rings
6 3 4 12 16 17 18 rings
6 9 10 11 13 14 15 rings
22
0
0
0
0
0
0
0
1
8