60188435
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10
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14
12
37
2
1
11
7
15
10
38
2
1
12
10
13
16
39
1
1
13
7
12
19
40
1
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2
5
10
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4.4511
1.8233
1.5078
-2.8659
3.5745
-5.4029
1.9203
-1.1211
2.9925
0.7949
0.7811
2.2081
2.66
-0.3089
-0.5377
3.1416
2.3633
3.5714
2.317
3.7767
4.9572
5.2939
-1.1797
-2.3486
-3.0488
-2.4582
2.8216
-4.3434
3.8027
-5.4661
-4.4357
-6.6812
-5.6508
-6.7736
4.4679
-6.6042
0.5606
0.8896
2.2005
3.7358
0.0552
-0.9329
3.1664
2.8235
3.6
4.9351
5.5784
3.4091
3.4199
5.739
5.8979
-0.7719
-2.9184
3.6639
5.0238
1.793
2.97
3.6645
4.8317
-3.5718
-7.5957
-5.7225
-7.7191
4.2483
4.3299
5.5042
-6.3712
-6.9419
-7.3851
2.9148
0.9493
-1.1669
0.2923
-3.2651
1.1807
1.0654
1.0788
-0.6234
2.4272
1.9768
2.0979
0.9224
1.6235
1.2749
3.2972
0.6117
-0.3419
-0.4035
-1.2327
0.2656
-1.0547
0.912
0.4625
0.0113
0.2503
-1.8165
-0.6893
-2.902
-0.0809
-1.9813
-0.7644
-2.6649
-2.0565
-4.2855
1.7151
3.4957
2.8145
1.8482
0.9278
0.7942
2.2587
3.6331
4.1346
-0.9796
1.1407
0.4927
-2.2589
-0.8059
-1.8153
-0.9609
1.0898
-0.0483
0.0657
3.6907
-2.1714
-1.5363
-3.7781
-2.5396
-2.4774
-0.3597
-3.6715
-2.5901
-4.5222
-5.1902
-3.9409
2.7227
1.1398
1.8248
1.5956
-3.0331
0.6169
1.8165
1.3643
0.5876
-0.7239
0.5155
2.3256
0.8964
-0.5792
1.4029
0.5266
1.5913
-0.7165
1.215
-1.9705
-1.9658
1.1374
-3.2089
-2.2669
-2.9907
-1.8324
0.7139
-0.5456
-1.7317
3.1231
-0.4873
2.7199
0.0737
-1.0049
0.1173
-0.9612
-0.4002
0.9405
1.1388
0.9806
-1.2763
2.4702
0.326
2.2058
2.2298
0.1727
1.8446
-1.0726
-2.9269
-1.3966
-3.1241
-4.1533
-2.3388
-3.8963
-2.8195
-2.6693
2.6517
1.4719
2.9964
4.1704
3.3636
2.8309
-1.441
0.5365
-1.3627
-0.3665
-0.1041
1.5404
1.0092
1.4992
2.0077
0.3786
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0396671300000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
112.5816
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
66.533
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10319926 262 17703792484117612807
11135609 12 17775565334307823700
11763715 3 18120374255732917632
11796584 16 18269550701953062751
12107183 9 18197774411177504833
12539765 74 18191585461846129460
13150687 139 16660942062397292414
13383661 66 17322152190789550266
14863182 85 17749657584998889064
15799311 1 17821733866539878523
20775530 9 17678724653274060163
23559900 14 17561372751297932789
239999 70 18270398433390892428
25222932 49 18124014974117135510
27425 322 17975693111111105396
4144715 1 17988092192157426217
5104073 3 16844469244464680459
513532 50 18343022233125311426
6669772 16 18337950221084798864
6823239 73 17917999377320120519
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
690.7
14.82
3.65
3.2
23.11
1.6
-0.54
8.1
-1.36
-3.8
2.36
-6.4
1.53
-1.8
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1489.882
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
381.1
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
5
11
16
17
15
7
2
14
18
8
10
12
1
4
13
3
9
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.68
11 0.44
13 0.36
14 0.3
15 -0.03
16 0.28
17 0.58
18 0.05
19 0.57
2 -0.57
23 -0.15
24 0.62
25 -0.01
26 -0.15
27 0.3
28 0.03
29 0.28
3 -0.57
30 0.08
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.28
36 0.28
4 -0.57
5 -0.56
52 0.15
53 0.15
54 0.37
55 0.4
6 -0.36
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.66
8 -0.47
9 -0.73
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
11.6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 donor
4 18 20 21 22 rings
5 7 10 11 12 13 rings
5 8 10 11 14 15 rings
6 28 30 31 32 33 34 rings
6 8 15 23 24 25 26 rings
36
4
4
0
0
0
0
0
1
2