69849989
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12
32
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59
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1
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5
10
1
2
3
4
5
6
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8
9
10
11
12
13
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15
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17
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59
-2.5363
3.6815
-3.5479
-5.7826
-1.7949
5.9638
-1.6418
-1.8596
-1.933
-3.3397
-3.2648
-0.2207
-4.5198
-4.1314
-5.1016
-2.7612
-6.6982
-6.4119
-0.4015
0.406
0.1631
2.3426
1.778
1.5351
4.304
5.7574
5.8839
5.9115
6.029
6.0771
6.1139
-2.3394
-1.8259
-1.1194
-1.7024
-1.1999
-4.0906
-3.4666
-3.3351
-4.0111
-0.0733
-0.0214
0.5225
-4.8504
-7.7048
-7.1845
-2.1215
-0.0212
-0.3966
2.4025
1.9307
4.2699
3.8018
6.2806
6.2666
5.8427
6.0537
6.1394
6.2055
-2.0321
-2.0629
1.276
0.6527
-1.0652
-0.0474
3.4366
2.7275
2.4622
1.8761
2.1347
3.9855
0.274
-1.0406
-2.0304
-1.4179
-0.337
-1.6802
-1.3189
-0.8842
-2.0036
-1.8191
-1.1344
-2.2537
-2.1373
-1.6889
-0.2551
0.7572
2.067
1.2385
2.3208
4.2816
2.971
1.9264
3.4289
1.6449
2.6581
1.1269
1.5579
2.9369
4.5086
4.6963
3.1833
-3.0776
-0.0116
-2.4348
-0.5697
-0.3488
-2.3765
-0.7924
-2.815
-3.1757
-1.4932
-2.3225
-1.8247
0.5488
2.8884
1.3829
3.3337
-1.5086
0.397
-0.0425
0.3656
0.4968
1.0095
-0.3302
1.01
-1.4761
-1.3673
1.1124
-0.4307
0.0661
-0.136
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0.4663
0.2829
0.4718
1.5228
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0.4217
1.4978
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1.4111
0.5466
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1.1278
1.8379
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2.0427
1.1654
-1.3813
0.3781
-0.367
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0.7073
0.376
1.3238
2.3668
-1.4503
2.3186
-1.471
-1.2339
-1.619
-0.051
-1.7399
-2.332
-1.5276
2.4846
0.9216
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0429D38500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
108.0281
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.748
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10670039 82 18335989701478748140
10838868 160 18057032726602750936
11101153 10 18410295813178911325
12596602 18 17458620090662293827
12664476 115 18410293589023973934
13561361 72 18335415734866134500
14394314 77 18410302389133375589
14415361 192 17023168440472877973
14739800 52 18114450189945332850
15001296 14 18042405914469640100
15183329 4 17632303388846081402
15276724 80 18341054029659354743
15419008 145 18263068948100570800
15685185 35 17606975168286474428
15961568 22 18408604768817303556
15968369 153 18271519883996589536
18393751 57 18342185436437801767
19611394 137 18043261343084996683
21133410 230 16379775132766085995
21315764 268 18336826390887852414
23516275 100 18265049314208561004
3117164 225 8862931780479324410
34797466 226 18131359600475120038
3552219 110 17988095447779580267
44317340 157 18273213080442670470
46194498 28 18130231454558786198
469060 322 16950568735846607677
497634 4 17988087690446066489
5081480 168 16415466169219649936
6176135 31 18051681442091613984
7237137 82 18273211988924813315
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
606.3
17.93
4.11
1.34
12.12
3.3
0.05
-0.04
0.35
-0.2
-0.67
0.73
0.23
0.47
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1298.734
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
332
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
50
13
34
59
11
46
37
54
10
14
44
57
52
39
21
48
24
36
53
47
12
31
27
51
19
42
5
22
56
33
7
60
49
4
55
40
18
23
20
35
28
25
43
32
15
41
8
45
26
38
16
29
58
17
2
6
30
3
9
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.57
10 0.37
11 0.37
13 0.41
14 0.09
15 -0.15
16 0.54
17 0.16
18 -0.15
19 0.12
2 -0.36
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 -0.15
25 0.28
26 0.14
27 0.17
28 -0.15
29 -0.15
3 -0.84
30 0.16
31 -0.15
4 -0.62
44 0.15
45 0.15
46 0.15
47 0.37
48 0.15
49 0.15
5 -0.55
50 0.15
51 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 3 cation
1 4 acceptor
1 5 donor
1 6 acceptor
6 19 20 21 22 23 24 rings
6 3 7 8 9 10 11 rings
6 4 13 14 15 17 18 rings
6 6 27 28 29 30 31 rings
31
0
0
0
0
0
0
0
1
4