69224316
1
2
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49
50
8
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6
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6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
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3
3
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29
30
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30
19
29
20
30
4
9
17
10
12
21
14
25
8
9
10
11
13
15
14
12
16
18
21
31
24
22
32
19
33
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34
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35
20
36
23
37
38
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39
27
28
27
40
41
42
43
44
45
46
47
48
49
50
1
1
1
1
1
1
1
2
2
1
1
2
1
2
1
2
1
1
1
1
1
1
2
1
2
2
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
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46
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50
2.868
5.0035
-3.0178
-3.1707
2.0102
-0.7519
-1.3477
-0.1753
-1.906
-2.1662
1.1222
2.2006
-0.3747
-2.0183
-1.6001
1.3576
-3.8191
3.4894
2.6566
3.7237
0.7421
-2.3775
-3.5269
-3.1309
-0.5967
-2.931
-1.6428
0.799
2.8877
5.6932
-1.3639
-0.7448
0.5443
-4.662
4.3378
0.648
-2.1626
-4.1255
-4.14
-3.7776
-1.4743
1.0687
1.5143
0.8964
3.0654
3.6943
1.9253
6.6957
5.1739
5.786
0.7237
0.3392
1.5696
0.2385
0.0084
-2.2322
0.5818
0.3892
1.8043
-0.3381
0.3808
0.1845
0.2079
-1.7716
3.1501
0.561
2.6154
0.1764
0.548
0.3556
0.023
4.1483
3.8833
-2.5862
-3.5748
-3.962
-4.4739
-4.0891
-0.448
1.587
0.2074
3.367
0.7139
2.3518
0.0258
-0.1241
5.1809
4.7163
-2.1944
-4.6342
-5.5453
-4.6696
-3.265
-4.7234
-0.1434
-1.1193
-0.9672
1.4105
2.2917
2.009
2.4758
0.7401
0.6539
0.8907
-2.9397
0.1535
-0.4431
-1.2603
-0.1622
0.2293
-0.7307
-1.6186
-2.6213
0.2617
-0.5099
0.6429
1.1261
-1.0919
1.1424
0.2737
-3.4107
-0.0503
0.7963
0.3968
0.1825
0.4228
0.3142
0.0627
3.2895
0.7836
-3.0677
-1.1409
1.3482
1.7533
-1.7581
-4.4816
-0.3026
1.1443
0.4737
0.5254
0.3325
0.9506
-0.0316
-0.824
4.3245
2.9784
3.2371
1.1829
1.4407
-0.2221
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0420477C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
110.767
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.896
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10064457 181 18265340508225679086
107951 10 18272087145817211332
11552529 35 18263628719155895386
11582403 64 17414681351189955201
11621639 254 12079230947126046691
11725454 13 17774713152334484933
12422481 6 17534898577206886090
12522641 24 17478341834021631217
12539773 59 17822562897721717883
12553582 1 17833581224256420495
12788726 201 18046084897096728591
12930653 34 18413389830404574958
13004483 165 18050282866898853475
13009979 54 17897455118873112358
13140716 1 18195257839324674153
133893 2 17398915346653833527
13583140 156 17988915709049448882
13965767 371 17751644234595729140
14178342 30 18336838536375117454
14856354 85 18267027352947762372
15064986 96 17467621607696290945
15131766 46 15176625291619953043
15219462 58 18053628578193324802
15230672 131 18192155889823059246
17980427 26 17764858105203375301
20600515 1 17982749746387933891
20642791 178 17395049476813847727
20681651 13 17678988644013804696
21421861 104 17111298966616778915
21756936 100 18271228513879374808
21796203 349 17323833391143884730
21814621 53 18130494307274271936
35225 105 18129644370535145426
469060 322 18265359273597471241
5265222 85 18120689905722555710
550186 7 18200886179086173460
6009941 240 18200593597872537818
81228 2 18055664895297812335
9981440 41 18191876621926386561
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
585.72
7.48
5.44
2.46
7.64
3.67
1.03
-4.45
-3.9
-8.01
-1.38
2.57
-0.38
-0.1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1319.099
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
309.8
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
22
11
28
12
13
25
16
24
15
8
21
29
6
14
7
23
20
19
26
27
30
3
4
5
10
9
17
18
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
40
1 -0.36
10 0.23
12 0.31
13 -0.15
14 0.36
15 -0.11
16 -0.15
17 -0.18
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.16
22 -0.15
23 -0.15
24 -0.15
25 0.17
26 -0.15
27 -0.15
28 0.14
29 0.28
3 0.6
30 0.28
31 0.15
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 -0.71
40 0.15
41 0.15
5 -0.62
6 -0.62
7 -0.05
8 0.05
9 -0.2
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 3 4 7 9 10 rings
6 11 12 16 18 19 20 rings
6 3 9 15 17 22 23 rings
6 5 8 11 12 13 21 rings
6 6 14 24 25 26 27 rings
30
0
0
0
0
0
0
0
1
1