16718107
1
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47
8
8
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6
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6
6
6
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
19
13
1
1
2
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3
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27
12
26
13
27
18
40
21
41
19
20
10
14
15
11
16
17
19
20
28
29
12
30
13
31
18
21
22
32
23
33
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34
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35
22
23
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25
36
37
38
39
42
43
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47
1
1
1
1
1
1
1
1
2
2
2
1
1
2
1
1
1
1
1
1
1
1
1
1
2
2
2
1
2
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
15
7
33
23
37
19
2
1
16
8
34
24
38
20
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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17
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47
4.0739
-6.8167
6.7867
-7.0295
2.05
-0.2303
4.4183
-3.5748
-0.0239
3.8417
-4.6198
4.6375
-5.7875
5.7688
3.5778
-2.3415
-3.665
5.9989
1.4816
-0.7038
-5.8938
6.5645
2.2427
-1.9709
-4.8326
2.6762
-6.6284
-0.2384
-0.4536
2.79
-4.5211
6.2238
4.1165
-1.7192
-2.8464
7.6237
1.6528
-2.5105
-4.9093
7.6982
-7.6567
2.3977
2.0846
2.4431
-6.5127
-5.8089
-7.5422
3.0149
-0.2119
2.79
2.5042
-4.1668
-1.9258
-0.5914
0.4539
-2.9697
0.6493
-0.2308
1.7932
0.4575
-0.7198
-1.7998
-0.2735
1.808
1.6805
-3.0868
-2.106
1.8212
0.4241
-1.806
-1.4447
2.4964
3.044
-1.6042
-2.59
-3.9752
0.7056
-1.2941
-1.6915
-2.7306
0.1968
2.3481
0.322
-0.9176
-1.9405
3.5586
2.5197
1.8822
4.0947
2.6653
2.5342
-2.1672
-1.7844
-1.9717
0.1647
-1.0063
-0.3942
-0.4586
-0.0155
1.8744
-0.2004
0.5115
-0.2884
0.0173
-0.087
-0.0475
-0.4164
-0.4815
-0.1315
0.86
0.7897
-0.3295
-0.1549
0.7555
-0.1429
-0.5465
-0.2508
0.3237
0.4601
0.4472
-1.252
-1.294
-0.2119
0.2642
-0.2607
-0.6542
0.0303
1.6183
1.2579
-0.7673
-0.4411
-0.4745
0.6756
-0.5989
-0.8668
0.5805
-0.3935
1.3883
-0.3195
-1.9562
-1.7309
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00FF191B00000054
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
92.6764
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
45.672
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10595046 47 18342173324587296343
10811444 77 18335423469410982204
11200772 71 18201991154044654391
11273773 38 18263089954353884732
12821665 9 18412261749366489551
13402501 40 18335423461010957980
1361 2 18410573998110544024
13944108 23 18265897947847050080
14117953 113 18340771430324508518
14251764 30 9871751277885158246
14528608 73 18340487772903239087
14681490 219 18341049618955477209
14931854 50 18130797754470588344
15003188 100 18413392051002848342
15082195 135 18271517603305580619
15183329 4 18411702075560849544
15198563 99 17838054067343968815
15320295 44 18272083864932131543
15322687 12 18342174496912596784
15979999 66 17767415587057816222
18335252 114 18339358553123859414
20715895 44 18410857646957670754
21298829 104 18410859841058789341
245318 6 18042141992591479372
2748736 6 18408319999611057276
2838139 119 18410294696424318734
335352 9 18411425008422994238
34797466 226 18059018276934882479
5312510 48 18411139095732223225
99344 41 18411979131052960077
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
520.43
20.55
4.38
0.94
8.85
0.83
0.14
-14.28
-6.49
-2.68
0.21
0.79
0.26
-0.61
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1103.14
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
290.1
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
84
72
85
1
47
38
67
9
86
57
79
37
36
41
83
22
32
45
17
66
19
14
77
28
76
43
81
27
58
54
35
55
40
48
53
3
34
46
70
62
51
33
65
49
25
59
80
16
61
63
29
20
44
6
50
82
31
73
39
2
30
71
7
42
75
78
24
12
26
56
74
8
64
18
21
68
15
10
23
60
13
52
69
5
4
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
39
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 -0.18
16 -0.18
17 -0.15
18 0.08
19 0.49
2 -0.36
20 0.49
21 0.08
22 -0.15
23 -0.14
24 -0.14
25 -0.15
26 0.28
27 0.28
3 -0.53
30 0.15
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 -0.53
40 0.45
41 0.45
5 -0.57
6 -0.57
7 0.03
8 0.03
9 0.12
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 9 anion
6 7 10 12 14 18 22 rings
6 8 11 13 17 21 25 rings
27
0
0
0
2
2
0
1
1
49