53377454
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
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17
18
19
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45
8
8
8
7
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6
6
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6
6
6
6
6
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6
6
6
6
6
6
6
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6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
4
4
4
5
5
5
6
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11
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18
18
20
21
21
22
23
24
24
25
25
26
26
27
28
28
28
12
23
28
19
10
12
30
9
19
31
8
11
8
9
13
12
14
11
15
16
17
29
20
32
21
33
22
34
20
35
19
23
24
36
22
37
38
25
26
39
27
40
27
41
42
43
44
45
2
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
2
1
2
2
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
2
1
1
1
1
2
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
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45
-2.5382
1.1889
3.4958
-3.2603
1.254
-1.5121
-0.8531
-1.6286
0.5399
-3.1429
-2.259
-2.5253
-1.5447
1.2414
-3.8911
-2.1295
-0.8432
3.1053
2.6424
0.5499
-3.7533
-2.8729
2.3603
4.3029
2.8127
4.7555
4.0105
0.4948
-2.6305
-3.8886
0.6823
2.3161
-4.5769
-1.4484
-1.3817
1.0946
-4.3306
-2.7654
4.8959
2.2888
5.6873
4.3637
-0.4098
1.0797
0.1659
1.6932
-1.1052
1.7611
-0.3207
1.062
0.1005
2.2731
1.0214
2.2609
-1.2995
-1.0806
0.8432
3.482
3.4575
-2.4754
-2.0653
4.6787
-0.5216
0.885
4.6666
-3.4491
-3.245
-1.4569
-0.9009
-2.7716
-2.2155
-3.1509
-2.1271
3.5079
-0.4905
0.2251
3.5395
-2.6426
-1.9192
5.6198
5.5992
-4.3672
-4.0042
-0.1894
-3.5525
-2.5114
-4.1745
-1.6708
-2.4981
-2.9316
2.0711
1.2613
-0.2789
1.2201
-0.1694
-0.9305
-0.1786
-0.0226
-0.2479
0.23
-0.8263
1.1922
-0.256
-0.3944
0.3149
-1.8109
-0.4025
-0.0582
-0.1886
-0.4718
-0.6725
-1.7343
0.6598
-0.6644
0.7717
-0.5525
0.1655
1.9737
-0.2105
2
-0.0986
-0.463
1.1409
-2.6457
-0.4647
-0.5878
-0.6146
-2.5036
-1.2331
1.3117
-1.0255
0.2515
2.389
2.8222
1.3071
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E79AE00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
103.5961
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.779
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
107951 10 17032776823473939131
11014199 57 18411418418951670798
11135609 187 17688308306007574629
11578080 2 17916001509311934960
12107183 9 18341910614596788051
12156800 1 13956976706538973078
12553582 1 18408321090247848986
12788726 201 18047170974467592787
13004483 165 18337945702019554657
138480 1 15096202415057843142
13911987 19 17682413777406261316
14251757 5 17981050717581811646
14844126 61 18047462336422063714
16719943 64 17186154272112749318
19319366 153 17317904451100824338
19930381 70 18048599514507096627
20291156 8 18412542136793477102
20587220 17 17474424695051447403
20775438 99 17691915602015859021
21133410 171 17468701495545748850
21133410 230 16899662254109821451
23598288 3 17974005046628151490
23728640 28 17833540206922617473
238 59 17686331379778699635
463206 1 18262241134954530531
5265222 85 17474958623767670420
6287921 2 18129094705274104458
7097593 13 18270691972972825161
86090 222 16952826222466889355
9981440 41 17329142469080130833
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
543.68
7.6
6.37
1.41
4.8
5.79
0.3
-8.66
-0.59
-1.63
-1.43
-0.94
-0.85
-1.61
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1206.959
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
286.2
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
38
17
34
26
46
11
37
7
18
51
22
45
27
41
48
8
9
31
25
13
44
21
29
36
40
39
42
12
15
35
30
10
24
47
19
14
50
6
33
28
49
23
16
3
5
32
20
43
4
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
42
1 -0.57
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.09
19 0.54
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.28
29 0.15
3 -0.57
30 0.37
31 0.37
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 -0.55
40 0.15
41 0.15
42 0.15
5 -0.55
6 -0.63
7 0.09
8 0.36
9 0.12
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
6 10 11 15 16 21 22 rings
6 18 23 24 25 26 27 rings
6 4 6 8 10 11 12 rings
6 7 9 13 14 17 20 rings
28
0
0
0
0
0
0
0
1
10