4229728
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0.8127
-0.4578
5.753
-0.8294
-1.369
1.1072
2.9697
-0.9206
-0.1696
-1.0361
-0.8821
-2.8234
-2.0825
0.2818
-1.3521
-0.5331
-2.3898
-1.6822
-3.4188
-2.0252
-2.4613
-2.1602
-3.4821
1.6611
3.827
3.5761
5.1639
4.9228
-0.3024
0.9128
-0.2143
-1.1637
-0.8281
0.151
-3.104
-3.319
-3.0271
-2.2461
-2.0091
1.0774
-0.0004
0.7322
-2.2342
-1.6307
-0.5114
-0.1952
0.0323
-2.6452
-3.1782
-2.5349
-1.0372
-2.8858
-4.4435
-2.6274
-2.2305
-1.8549
-3.4954
-2.3354
-1.4002
-3.8499
-4.2335
3.3951
3.9803
3.7189
2.9286
5.8563
5.0495
4.8042
5.4384
1.2578
-0.0568
0.1249
-1.3963
1.2422
0.2904
0.2796
-0.4126
-2.6484
-1.2232
2.5689
1.1071
-1.4112
-1.014
0.8869
-3.907
-1.7879
3.7843
1.4526
-4.0619
-3.3095
3.6956
2.9424
0.5964
0.9725
-0.8447
1.3053
-0.4334
-2.9091
-2.5086
-1.6254
-0.1859
2.7064
2.7367
0.0679
1.6925
-0.9349
-1.7647
-2.3093
-0.2706
-1.3445
-1.8656
1.3769
0.6488
1.5777
-4.7753
-3.9384
-1.3803
-1.447
3.9609
4.6674
0.9546
1.0599
-3.7604
-5.1268
-3.6439
-3.5911
4.7189
3.2725
3.0557
3.4168
1.9033
0.2897
-1.6311
-1.2491
1.7063
2.0569
0.2994
-1.3063
1.6867
-0.8095
0.2917
0.0943
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0.5453
-2.4948
-0.2739
1.5301
-0.7043
-0.3433
-2.4967
-3.2294
-3.182
0.5169
1.9598
-0.2306
1.0214
0.7984
2.0536
1.2162
1.3466
0.3953
1.4971
-0.1542
0.8488
-0.7328
-1.3208
-0.1603
2.1332
1.7943
-1.7789
-0.3984
-0.5084
-1.1235
-2.2245
-3.5242
-1.8979
-3.3561
-4.2358
-2.7197
-2.7853
-4.219
-3.2873
-0.0635
1.4566
2.9467
1.2787
-0.8983
-0.3289
1.8329
1.0583
-0.0656
0.9653
2.905
2.2881
1.5727
1.8765
2.374
0.7025
1.8728
2.3415
0.5969
-0.9367
1.5955
0.0585
-1.5398
-1.1448
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00408A6000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
109.0551
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.446
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 17699888113336477274
107951 10 18269562632775780764
11552529 35 18262518216627811242
11582403 64 17986674757822142839
11725454 13 17987806180893254671
12156800 1 17974892515746592503
12173636 292 18335978675807095244
12714826 92 17678724851254057482
12788726 201 18197469965771234386
12930653 34 18046635499462649537
13009979 54 17607269806483144859
13135754 10 18261972828521480122
13149001 5 17396372507129200341
133893 2 17252548341557886959
13583140 156 18059582425073032834
14713325 29 17846487141086389415
14863182 85 17753924661004109209
15230672 131 18118416043063264294
16114785 44 18272361001289999729
17980427 23 16299532473840521653
17980427 26 17833828270721830919
1813 80 17243299606407220882
20600515 1 18053414199185039411
21756936 100 18339635647392118752
23419403 2 17394706815759008959
298252 57 17273966952642204909
3411729 13 17554054238579459785
35225 105 17968917765345366499
394222 165 17625820461655465337
484985 159 18261382390962299050
5080951 261 17896299450964160018
57527585 103 17975664458666511384
5845 1 11047856818471934723
59755656 520 18262520287055054002
81228 2 18055603313366048104
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
558.13
7.23
4.79
2.75
14.2
1.34
2.37
-2.77
-2.78
-5.91
-2.41
-1.61
0.78
0.91
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
1098.165
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
332.7
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2010.05.05
1
9
4
8
2
7
6
3
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.38
10 0.27
11 0.27
12 0.27
2 0.85
24 0.65
25 0.3
26 0.3
27 0.28
28 0.28
3 -0.56
4 -0.81
5 -0.81
6 -0.53
7 -0.66
9 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 3 acceptor
4 8 13 14 15 hydrophobe
6 3 7 25 26 27 28 rings
7 4 9 10 16 17 20 21 rings
7 5 11 12 18 19 22 23 rings
28
0
0
0
0
0
0
0
1
1