67922713
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12
4
7
17
42
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5
10
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-3.463
3.24
0.4097
-1.821
3.0721
4.4842
-0.0141
4.7552
5.1324
-0.5262
1.6944
-1.1088
4.8313
4.6309
1.7407
0.2814
-0.5669
-1.0654
-3.1949
2.5332
-1.6975
1.0853
0.3414
-4.038
-0.9438
-3.7732
0.4422
-5.3983
-5.1247
-5.9389
4.9522
0.9413
-0.2985
4.7664
5.781
4.0784
6.2182
2.5397
1.729
-0.8128
-1.4363
-1.8002
5.3672
3.6379
3.9133
5.6373
0.0258
0.0952
2.2621
2.2618
2.4682
0.1841
-1.3401
-0.095
0.8497
-1.4308
-3.2115
0.9966
-6.0529
-5.5372
-6.9902
2.109
2.682
-2.916
-0.0456
1.4772
1.4319
-1.5242
1.3164
0.1716
-3.7625
-3.0882
-1.2806
-0.9068
-0.1744
-4.5855
-5.028
-1.1449
0.996
0.0359
2.1073
2.0436
2.0877
1.0546
0.9883
3.0781
-0.8007
3.0987
1.0697
-0.7123
0.2217
2.3305
-1.0931
-1.2072
-0.105
1.6412
1.9199
0.313
-2.7698
-2.5415
-3.3167
-3.986
-2.1297
-0.484
-0.4017
-1.4429
-1.6451
-5.4851
-5.7699
-5.109
-4.8113
1.0727
-0.3642
-0.9251
-2.0861
0.4788
3.8817
-1.5687
3.9151
1.7969
-1.3788
0.2923
-1.2971
-1.5454
-0.5073
0.2282
0.4287
0.7177
-0.4651
2.213
0.159
-1.2469
-1.1848
0.5813
1.196
2.523
-1.4508
-1.4952
2.0024
-0.3673
0.569
-0.6988
-1.0659
-0.8368
-0.2603
-0.0368
-1.6483
1.5487
-1.5345
0.3102
1.8932
1.271
0.302
-0.1947
-1.4774
-0.8349
2.427
2.8263
0.0916
-0.5676
-2.1362
-2.2082
-0.6825
0.5405
3.2718
2.9276
0.9311
1.2532
-2.4565
-0.7098
-0.6407
-2.3866
1.1334
2.1333
2.7425
2.3074
0.4887
-2.1972
2.0693
-1.9891
-0.1661
2.6452
1.5326
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
040C6B1900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
115.5085
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.703
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 17822002061150454535
11488393 25 18124031230626665722
11607047 141 16484753995448060311
11719270 70 18412829101408045027
12293681 160 15959482921592211436
12422481 6 18407759222715740347
12788726 201 17478336790859294918
12839892 36 18339930432345846499
13165053 137 18191842652766785379
13402501 40 18266741282208715606
13692114 37 18198620133103831259
14395042 24 18051398871639721003
14840074 17 18408316713702541534
150020 26 17979331094455289962
15403338 16 17168130239595334322
15775530 1 17831293900382945973
15968369 26 18045213852149317972
16110190 28 18189049957999089304
16728300 4 17822554050046864307
17913733 40 18201438052155180747
1813 80 15791726421296518004
1979834 28 18411991238607543491
20028762 73 18269558406981960911
21033648 29 18128796643202931472
22182313 1 18190462666994192805
2260408 40 18125749841047969131
23559900 14 17973736782901966791
238918 7 18337943494332459494
255183 313 18269821155515814010
3493558 16 17483405114350972185
4017518 198 18201733885556202926
4093350 32 18199179595559080273
465052 167 17894918437867572512
5171179 24 17908708328303959423
5265222 85 18338525231116782500
563151 74 18059301942524138985
59755656 215 18042118774267288973
6679774 75 18334021601267015226
86090 222 18200610094277939646
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
600.42
10.8
5.26
2.14
1.49
7.01
0.79
-4.08
8.01
-2.95
-4.93
-0.78
0.2
1.84
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1284.067
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
333.7
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
9
2
12
13
4
6
11
8
3
10
7
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
31
1 -0.2
10 0.27
11 0.27
12 0.37
18 0.1
19 0.1
2 -0.57
20 0.54
21 0.1
22 0.09
23 -0.15
24 0.1
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 -0.15
4 -0.57
5 -0.73
51 0.37
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.3
60 0.15
61 0.15
7 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
9
1 2 acceptor
1 3 cation
1 4 cation
1 5 donor
5 3 10 11 15 16 rings
5 6 8 9 13 14 rings
6 1 4 18 19 21 24 rings
6 18 21 22 23 25 27 rings
6 19 24 26 28 29 30 rings
30
1
1
0
0
0
0
0
1
2