54664515
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12
32
1
1
9
8
15
11
33
2
1
10
5
13
11
34
2
1
11
9
10
17
35
1
1
27
24
55
29
58
31
2
1
2
5
10
1
2
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-2.5817
-2.6916
1.4864
1.5937
-1.781
0.5488
1.4051
-1.6301
-1.0398
-0.5852
-0.4829
-0.6063
0.5495
-2.7418
-2.1166
-3.9022
0.8995
-4.4946
-5.0269
1.5417
1.5758
-6.2647
-5.7072
2.6913
2.6271
2.7274
3.7899
3.7794
5.0619
5.1718
6.2034
-2.5615
-0.2798
-0.7136
-1.1324
-1.0907
-0.2363
-1.7035
-2.9646
-3.593
-5.2024
-4.7924
-3.8018
-4.8322
1.5621
-6.8233
-6.9375
-5.4025
-6.4336
0.8299
3.3991
-3.2625
2.6746
2.9878
3.532
3.5046
3.8059
5.3165
5.4975
5.1896
5.8933
6.9134
6.7258
5.8776
-2.0883
0.6162
-2.689
2.6037
-0.1231
1.0012
-2.9209
-0.1557
-1.5621
-0.7467
-2.0058
0.9371
0.2401
0.5096
-2.5321
1.0737
-2.5766
2.2783
0.0371
0.3794
1.911
0.7077
1.7237
2.0256
1.2862
-3.472
2.9254
-2.3926
2.5233
-2.9656
3.4511
0.0112
-1.4914
-0.983
-2.7838
1.9209
0.831
-3.5394
-2.5742
1.4274
-0.2639
-0.8743
2.7881
3.0204
-0.1892
1.2181
-0.0097
1.23
2.5029
-2.7904
1.3365
-2.7178
-4.1383
-4.0772
3.9677
-1.788
-1.7147
1.4747
-3.5479
-3.6179
-2.1582
3.4072
3.1539
4.4897
3.2644
-2.1839
1.3029
1.9944
-0.1973
0.6705
-1.0121
1.2511
1.5171
-0.7361
0.141
1.5907
-0.506
-0.9575
2.004
-0.1958
0.2299
-0.9289
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-1.3974
0.9757
-0.6822
-1.6626
-0.0299
-1.1471
-1.2022
0.2162
-1.4272
0.2985
-1.6501
0.5556
1.7946
2.3041
-1.798
-0.2854
1.532
2.6176
2.12
1.312
0.7901
0.9426
-0.6592
-1.6057
-0.1937
-2.3205
0.1116
-1.1609
-2.5925
-1.9105
-1.8388
-1.9098
3.557
-2.0698
-0.3267
0.3829
-2.2991
-0.5658
0.1635
-0.7824
-2.5289
-1.8096
-0.2759
1.47
0.6712
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
03421D4300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
77.7567
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.827
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10290309 65 17981337995355186112
10764073 3 13846674795483848349
11115154 58 17699845125536410241
11578080 2 18042995170791164215
11763715 3 16199315270107352162
12597179 24 18336824294500622174
12788726 201 17759810238999319694
13149001 5 18189625951414812579
13540713 4 18262534674510232506
14068700 675 17843964741870702062
14713325 29 18044088192813124395
15064986 96 18411415138345412146
15219462 58 17910155449073404729
15664445 248 17983857774619814838
15775530 1 18115329859045110915
15927050 60 18200307857487349054
167882 2 18342174462526412926
17980427 26 17971165094409657575
1813 80 17699271188697774239
20554085 129 17916285286533495344
20771845 165 18407479964338560132
21033648 29 17821732702604092301
21344244 246 18272647965440603894
21756936 100 18042669775584990257
21927370 108 17837224675115461026
22182313 1 18189354491927062427
23419403 2 18265078910025441315
23559900 14 18115040644246741022
244849 19 18263097607304604243
3298306 158 18341055232825061188
3411729 13 18334845109061882480
5265222 85 17832436659086373988
6669772 16 18343580776357839518
9981440 41 18267858552734807392
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
599.55
11.36
4.53
2.09
3.61
1.46
0.93
-8.27
-4.55
-7.44
0.28
1.04
0.99
4.34
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1273.541
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
332.4
Conformer
RMSD
7
2011.09.13
1
Diverse Conformer
ID List
6
2011.09.13
1
8
6
5
10
7
9
11
4
2
12
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
30
1 -0.68
10 0.44
11 0.06
12 0.3
13 -0.03
14 0.57
15 0.28
16 0.06
17 0.57
2 -0.57
20 -0.15
21 0.62
24 0.01
25 -0.15
26 0.3
27 -0.15
29 -0.29
3 -0.57
31 0.14
4 -0.57
45 0.15
5 -0.66
50 0.37
51 0.15
52 0.4
55 0.15
58 0.15
6 -0.47
7 -0.73
8 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 31 hydrophobe
1 4 acceptor
1 7 donor
5 16 18 19 22 23 rings
6 6 13 20 21 24 25 rings
8 5 6 8 9 10 11 12 13 rings
31
4
4
0
1
1
0
0
1
2