53301265
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10
8
16
2
1
6
4
5
9
31
1
1
2
5
10
1
2
3
4
5
6
7
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9
10
11
12
13
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15
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59
-3.1365
1.6786
-1.1443
1.0969
-1.3244
0.1826
2.3244
-2.0067
0.3069
-1.5578
-0.9487
3.5347
2.4228
0.8558
-0.5052
-1.8277
3.7376
4.8473
4.9424
1.4356
-1.1039
-2.8495
-0.7379
1.2887
0.0279
-3.0768
-2.0185
2.487
-3.7449
-5.1866
0.3618
2.3292
-2.187
-2.9402
3.577
3.5475
1.5864
2.3476
5.6925
4.9283
3.7539
3.8045
5.0074
5.8628
2.421
-2.0783
-3.705
0.0668
-0.0813
-4.0808
-2.1915
2.2935
3.3305
2.7756
-3.7048
-3.2043
-5.6834
-5.2432
-5.7352
-1.0573
-1.4177
-2.2249
-0.6067
-0.0485
0.1832
-1.0383
1.2465
1.6784
-0.2632
2.2793
-0.3977
-2.5657
-0.9
-0.6141
-1.2456
-3.0486
-0.8829
-2.406
2.4547
3.6546
-0.147
-0.7822
3.8424
4.4384
-0.3166
-0.6236
4.7014
-2.1257
-1.7664
-0.0442
-0.7115
1.1969
1.5183
-0.6286
0.6817
-2.9951
-2.9772
-0.4596
-0.5176
-2.8093
-4.1393
-2.7613
-2.721
2.044
4.1151
0.0773
-1.0491
5.5188
-0.2113
-0.7575
5.7459
4.3638
4.6633
-3.0449
-2.2773
-2.5634
-0.8386
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-1.5543
2.125
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0.0332
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1.0302
-0.7585
0.0941
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1.3717
1.8901
-1.222
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-0.701
1.5782
3.2652
-0.3261
-0.4764
2.9444
3.7896
-0.0921
-2.2867
-2.5769
-1.8409
-1.6387
-2.0863
-0.5059
1.1623
0.034
-1.146
0.4309
0.0394
-1.5468
-2.2587
-1.1051
0.529
-1.0111
-0.3365
-0.8236
0.9464
3.9457
-0.4219
3.3448
4.8533
-0.3585
-0.7039
0.9631
-1.6917
-3.2276
-3.137
-3.1558
-1.6452
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
032D501100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
86.5676
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.828
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10006869 2 17466795870443612089
10369192 42 16912520282544927576
10764073 3 16541066406149185618
107951 10 16818016892332330918
11578080 2 17701796835842309904
11582403 64 16887748375227545277
11640471 11 17269238142294597441
12058002 1 18125141973799493747
12160290 23 17755292371501083108
12788726 201 17900258594039616400
13009979 54 17774731964602640255
13149001 5 17604427517427810407
133893 2 18124046872949941388
1361 2 18052522563969465516
14468879 13 17618514181446377774
14713325 29 17545628659458082158
14787075 74 17678742220254822321
14863182 85 15592790957532963362
15664445 248 18265869488918850390
17980427 26 17690605113009829517
1813 80 18198317689563732895
19319366 153 17027953322446644573
19930381 70 18267572693124177428
20101258 96 18265628606200072740
23352939 185 18201993373924982894
23419403 2 17678190492528218809
238 59 17903067081681075957
244849 19 17751079318095399067
3380486 145 18270972228363394688
35225 105 16310272404345869056
376196 1 17105336237786952677
46194498 28 17976787056323739975
469060 322 18342735183202533366
497634 4 17489308556048381694
57527295 17 17895738631061751279
57527585 21 18115893848485801630
59755656 520 16810130186047835786
70251023 43 18410003356065686167
9981440 41 17188689741536039654
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
594.8
6.99
4.99
2.99
3.21
7.88
2.82
-7.18
-3.5
3.37
-2.33
-4.57
-2.31
-0.59
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1309.955
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
318.8
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2012.02.08
1
6
11
2
5
9
4
7
8
10
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
31
1 -0.43
10 -0.14
11 -0.14
14 0.54
15 0.09
16 0.66
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 0.14
29 0.28
3 -0.57
4 -0.66
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.2
50 0.15
51 0.15
6 0.44
7 0.3
8 0.14
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 2 acceptor
1 3 acceptor
5 5 6 8 9 11 rings
6 10 15 22 23 26 27 rings
6 4 5 6 10 14 15 rings
6 7 12 13 17 18 19 rings
6 9 11 20 21 24 25 rings
30
2
2
0
0
0
0
0
1
1