53377455
1
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18
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21
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27
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31
32
33
34
35
36
37
38
17
17
16
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
5
6
6
6
7
7
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8
8
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9
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11
11
12
13
15
15
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16
17
17
18
18
19
19
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21
23
24
25
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26
26
27
21
22
24
27
14
23
11
14
28
10
13
12
23
33
10
12
15
14
13
17
16
18
19
29
20
30
21
31
22
32
20
34
35
22
24
25
26
36
27
37
38
1
1
1
1
2
2
1
1
1
2
1
1
1
1
1
1
2
1
1
2
2
2
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
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11
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38
-6.3021
-4.6959
0.7489
-0.0846
4.2172
-2.0369
-0.6541
2.1019
1.3488
-0.0456
-2.6906
2.3655
-1.9848
-0.7198
1.6359
3.6692
-4.0205
-2.6334
2.9397
3.9564
-4.6558
-3.9631
3.0097
2.4264
3.0563
2.1497
0.8615
-2.5454
0.8537
4.5131
-4.5514
-2.0904
1.1339
3.163
4.9708
4.116
2.4281
-0.0189
-0.686
-1.9341
-2.8061
2.9313
-1.2905
1.8594
0.7985
-0.2864
2.0194
1.6356
0.9716
1.0674
0.4426
2.218
3.3654
1.4612
0.6186
-0.4567
3.7593
2.8072
-0.2785
-0.8163
-1.3518
-2.6844
-3.9075
-4.9585
-4.4986
2.2283
4.1188
0.7924
1.0418
-0.8735
-0.5209
4.807
3.1153
-4.0502
-5.9989
-5.0755
0.354
-2.1617
0.5436
2.0807
-0.289
1.4967
-0.6989
-0.0803
-0.2329
0.085
0.6386
-0.307
-0.4417
1.3172
-0.4599
-0.6082
0.8759
-1.2942
-0.7612
-0.8353
0.0194
-1.0645
-0.0837
0.2222
0.2927
0.6145
0.7779
2.2949
-0.4126
-0.6921
1.7257
-2.1405
0.125
-0.9398
-1.0717
0.1228
0.7208
1.0236
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
032E79AF00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
77.1857
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
10090160 65 18338233885413636252
1100329 8 18337670918971409566
11014199 57 17833270822522068266
11069576 57 18341034277237078143
11135609 187 18335985375560977260
11578080 2 18129357363683704264
11756154 67 17546454375347441359
11991303 11 17534636099250080380
12107183 9 17980210686509154009
12553582 1 18048321042155533478
12788726 201 17703526440816134937
13004483 165 17615964413622602696
13009979 54 17987239915499426690
13533116 47 18412825807363268899
13540713 4 17263020542217754780
13785724 45 17908999707665665647
138480 1 18264208002638042454
14659021 117 17395572793010119586
14844126 61 16747894404816698122
15250474 111 18271798077787078607
15403338 16 18412544276378027583
16993438 75 17540540544493446666
17138139 8 17698993308619103847
19319366 153 18268991054095937943
19427546 62 18047476908782440172
19930381 70 18335144137422459771
20028762 73 18343018900605743134
20511986 3 17917139589735589189
20642791 105 17327735610204998252
20645477 70 18187081780065253961
20764821 26 18265612267617549378
20775438 99 17324597186842756100
20775530 9 18194391191538180299
21133410 171 16597546188545211131
21133410 52 18266717187490638498
21421861 104 18199204922622379145
235170 7 17676758864475989997
23598288 3 17774432794366042581
23728640 28 16317519118122818514
345986 75 18059574633912609345
4409770 3 17544482311375181262
463206 1 18270959154388233891
5309563 4 18192151486489446690
5312544 6 18410858793249864415
563151 97 18337685186494791940
613672 6 17830428619113054510
7097593 13 18053672369321308184
9777508 108 17546449341708827240
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
536.55
9.71
6.13
1.37
12.43
6.34
-0.03
0.84
-2.49
-8.8
1.31
1.35
-0.36
-2.48
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1159.311
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
295.4
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
18
14
12
19
15
5
9
4
11
22
6
8
10
21
13
17
7
3
20
16
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
38
1 -0.18
10 0.36
11 0.12
12 0.12
13 0.18
14 0.63
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.18
23 0.71
24 -0.05
25 -0.15
26 -0.15
27 -0.11
28 0.37
29 0.15
3 -0.08
30 0.15
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.55
7 -0.63
8 -0.55
9 0.09
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
9
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 3 24 25 26 27 rings
6 11 13 17 18 21 22 rings
6 6 7 10 11 13 14 rings
6 9 12 15 16 19 20 rings
27
0
0
0
0
0
0
0
1
10