60193730
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78
9
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74
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41
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8
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13
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41
2
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11
42
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5
23
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47
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10
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7.1873
-0.3718
-3.9102
-4.3586
-3.0064
2.4326
-2.2784
-0.9404
0.2069
-1.9458
1.1438
-3.9517
-0.3924
-2.2867
-3.1272
-1.4316
0.4829
-1.1903
-0.8707
-0.2994
-1.4179
-3.8205
-5.371
3.2479
3.1466
-3.1523
-1.877
0.0515
-0.1429
-1.0914
4.3004
0.3893
-1.6988
-0.1749
-0.8358
5.561
4.0153
6.5364
4.9907
6.2512
-1.4702
0.7278
-2.4706
-1.3725
0.6634
1.2985
-3.7418
-1.2107
0.1732
0.2557
1.3247
0.8915
-4.3573
-2.7715
-5.7386
-5.4416
-6.0672
3.7152
2.6475
4.0493
3.4172
2.5249
-3.5703
-3.9817
-2.5615
0.5008
-2.563
0.5273
-1.5236
1.1002
-2.2368
0.1013
-0.6997
-4.2468
5.804
3.0371
7.5188
4.7687
-1.574
1.403
0.0486
4.1999
1.1793
2.6006
-1.7941
2.5155
2.002
1.3885
3.1311
2.2788
3.1162
-1.092
0.0614
-1.7612
0.4536
-1.3347
-2.8727
-0.2853
-2.8642
2.8825
1.7878
2.2494
3.5649
-1.5342
-1.9955
-3.8863
0.0955
-3.8197
1.2276
-4.8482
-1.6087
-4.8136
-0.5618
1.6417
-0.1329
0.6955
-1.0792
-0.6651
3.3148
1.2231
1.6176
0.4789
3.6437
3.8906
3.0502
3.3843
4.0351
2.4037
0.9577
-0.2585
2.3141
2.9591
1.086
1.2927
2.6341
3.1381
1.8277
3.1319
4.4763
3.8574
-2.4846
-0.8888
-1.0747
-3.9266
-2.81
0.9099
-3.7989
-5.6302
-2.1212
-5.57
-0.2565
4.5563
2.6976
-0.4692
1.0175
-2.1385
0.2673
0.482
0.851
0.6194
-0.9521
0.1641
-1.549
-1.5991
-0.6851
-1.959
-0.2484
-0.7744
-2.9013
-0.3647
-0.1015
0.5004
1.1166
1.8691
-0.199
2.1748
-1.4814
0.6223
-1.029
-1.002
1.0057
-2.6783
2.8996
0.1354
3.5178
-2.4501
-0.663
-0.8231
4.2266
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4.5351
-0.2326
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0.0815
-0.4651
-0.0349
-1.0687
-1.2545
-2.8946
-2.1376
0.5964
-1.0194
-1.5261
-3.5791
-2.7306
-3.4228
1.5974
0.3905
1.387
0.9265
-0.2755
-2.0041
-1.0401
-1.4501
-1.8175
1.445
0.4603
1.8605
-3.0225
-2.3863
-3.4739
1.1237
2.6771
3.7834
-3.4449
-0.5698
5.0186
-2.8262
5.5685
1.5172
-0.1497
-1.1126
0.4139
-0.555
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03967BC200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
124.2777
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.837
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 17824858661231991673
107951 10 17603865585513162825
11578080 2 16818620687878619179
12156800 1 17617320305086743558
12608794 3 18198926861717680643
1361 2 18197779903786346814
14028597 1 17059512737826666843
14040221 310 17901960952622313260
14279260 333 17604419693089654890
15274700 242 17676750012891297402
15361156 5 18114186384728413036
19315092 285 16982087602604119174
20764821 26 18197789799913652478
21133665 82 17970625191703913878
21304303 282 16628857079620495537
3383291 50 18411699885063938959
3493558 16 16764230978562315361
5080951 261 18116407376625444156
57527306 92 18114456847329218501
57527585 103 16736070724526761057
59444896 2 16555385436467249841
70251023 43 17470165229231889179
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
783.36
10.36
5.98
3.59
20.67
3.06
-4.3
-4.87
1.81
-2.81
3.47
-3.37
1.95
0.21
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1693.814
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
432.3
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
2
13
34
30
23
16
17
32
6
14
10
20
27
3
33
24
9
8
31
25
19
21
4
35
18
26
15
5
29
12
11
36
22
28
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
49
1 -0.19
10 0.3
11 0.27
12 0.3
14 -0.24
15 0.71
16 -0.05
17 0.42
18 0.05
2 -0.56
20 -0.14
21 -0.15
22 0.28
24 0.41
25 0.27
26 0.26
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.14
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.68
40 0.19
5 -0.66
6 -0.81
66 0.15
67 0.15
68 0.15
69 0.15
7 0.05
70 0.15
71 0.15
72 0.15
73 0.15
74 0.4
75 0.15
76 0.15
77 0.15
78 0.15
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
7.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 cation
1 7 cation
5 7 14 16 19 21 rings
6 18 20 27 29 33 35 rings
6 19 21 28 30 32 34 rings
6 31 36 37 38 39 40 rings
40
3
3
0
0
0
0
0
1
1