53301257
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7
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12
10
18
2
1
8
6
7
11
33
1
1
2
5
10
1
2
3
4
5
6
7
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10
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-0.1155
-2.0398
1.3765
-0.0864
-3.322
1.4251
-0.7516
0.757
2.8167
-1.3245
0.7054
-1.4267
-0.4817
3.6942
3.0259
0.7964
-0.6766
-0.893
4.4985
5.1659
5.3717
1.6458
-2.8306
-0.7528
-1.319
1.3763
0.1859
-3.4648
-2.708
-2.3004
-3.5995
-4.7484
1.2796
3.1274
-1.1494
-2.3858
3.4141
3.64
2.4472
2.6665
5.7563
5.5403
4.8341
4.6205
5.1331
6.4261
2.5939
-3.4557
-1.6756
-0.7471
2.1136
-4.5488
-2.3794
-1.4798
-3.8301
-3.5418
-4.4264
-5.1223
-5.1823
-5.0671
-6.0238
0.2596
2.0077
1.451
2.2916
0.5219
-0.2557
-0.5282
0.7613
-1.6822
-1.8738
0.4403
-2.5333
0.4307
2.2056
1.2393
1.0975
0.5955
2.5019
0.7284
2.168
-2.4929
0.4703
-3.8136
1.7113
-3.7791
-4.4354
1.0828
1.6941
0.9962
0.509
2.2539
-0.665
0.1019
-2.0065
-1.8031
1.008
-0.6054
2.3908
2.9303
0.5458
0.0408
1.9175
3.5587
2.8527
2.3271
-2.0629
0.0155
-4.3116
2.2184
-4.2725
1.0461
2.063
0.8408
1.0523
-0.561
0.6408
1.2269
2.795
2.7748
-1.4382
2.9465
-1.759
2.6285
-3.3531
0.0191
1.0554
0.7759
0.3165
1.3327
0.093
-0.1184
0.4316
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0.7781
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2.2901
1.0494
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4.1455
4.7511
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1.7334
1.1373
2.3666
1.1024
-1.7794
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1.6914
0.0399
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0.1496
1.9151
1.3125
-0.98
0.0958
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0.5405
0.2586
-2.9682
-1.8199
-1.3072
3.9083
4.8547
5.6716
4.9765
4.0455
-3.4541
-2.5342
-4.2908
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
032D500900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
99.055
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.903
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10721379 63 17910093734124105741
11421498 54 17060048233969076877
11443803 9 17681231664413495245
11488393 25 18118954794305256975
11552529 35 17770231771300670490
11578080 2 17393368374752766909
11582403 64 17605809508917364328
12156800 1 16823271887929811703
12160290 23 17906478841035930538
12422481 6 17970657235668991331
12633046 712 17843703277484922492
12788726 201 17682086092511986590
13004483 165 17399778897421351254
133893 2 18053946143448173778
14863182 85 17331462748163828475
15219462 58 17334837029216690793
15324884 4 18041291976051348804
15328829 1 17200793294298948009
15878777 1 10716054299902676187
16114785 44 17678445592506910496
17980427 23 14232575313622953119
17980427 26 17771093534306927104
19319366 153 17558577749310360778
20600515 1 17408821259061985831
20602899 9 18343011216444552382
22182313 1 17896620413052706918
23419403 2 17684403592345304107
23559900 14 17400318328292447221
238 59 18192981630747843254
27425 322 17416434045644655376
3552219 110 16971972160264586216
376196 1 17678994055177063476
44802255 64 18260832644302192254
46194498 28 17830710094722047981
469060 322 17607255538649117634
57527585 21 16771273763003261424
59444896 2 16235544294100556207
59755656 520 17915206639714093304
70251023 43 17691105055840394661
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
631.96
7.21
5.48
3.97
6.96
12.52
-3.33
-8.78
1.93
0.46
2.89
-7.82
-3.96
1.94
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1379.43
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
345.1
Conformer
RMSD
7
2011.04.04
0.8
Diverse Conformer
ID List
6
2012.02.08
1
9
11
10
5
12
4
6
8
7
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
32
1 -0.18
10 0.14
11 -0.14
12 -0.14
13 -0.14
16 0.54
17 0.09
18 0.66
2 -0.43
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.18
28 -0.15
29 0.08
3 -0.57
30 0.28
32 0.28
4 -0.57
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
6 -0.66
7 0.2
8 0.44
9 0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 7 8 10 11 13 rings
6 11 13 22 24 26 27 rings
6 12 17 23 25 28 29 rings
6 6 7 8 12 16 17 rings
6 9 14 15 19 20 21 rings
32
2
2
0
0
0
0
0
1
1