57308684
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49
8
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6
1
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1
1
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1
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29
10
13
13
37
19
25
18
20
27
25
26
27
11
12
18
14
17
12
13
30
14
31
15
32
33
16
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34
17
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22
35
36
23
24
38
39
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41
24
42
26
28
43
29
44
45
46
47
48
49
1
1
1
1
1
1
2
1
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
11
9
12
13
30
3
1
12
9
11
14
31
3
1
13
1
2
11
15
3
1
15
13
16
19
34
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
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49
-1.3579
-2.2972
0.6347
-4.6165
2.3962
1.5089
4.4946
1.2536
-3.5125
-0.7449
-2.2676
-2.3874
-1.5277
-1.7365
-0.1092
0.8381
0.4866
-4.6146
0.4909
2.0387
1.3438
-5.8724
2.8857
2.5393
1.1607
3.4246
1.9245
1.2547
2.3688
-2.2541
-2.4418
-2.4889
-1.2885
-0.2097
-0.1512
1.4724
-2.094
1.0772
-6.242
-5.6974
-6.6242
3.8127
3.0972
0.2579
1.6741
1.913
3.4603
1.9829
1.9728
-1.1493
-1.8464
-2.7362
2.2962
0.2336
-4.6959
2.9906
2.1421
0.6576
-0.0331
0.4936
1.4157
-0.8236
1.0101
-0.8002
0.0705
0.4261
1.2562
-2.2111
0.5386
1.2482
0.4643
1.3507
1.7044
-4.0003
2.5543
1.1445
-4.4244
0.7229
0.8901
2.4835
0.6136
1.8804
-0.3906
-2.8653
-2.1777
-1.834
1.5239
0.0931
-0.388
1.1137
1.7048
2.803
-4.4361
-5.4331
-3.7427
0.7236
1.4294
-0.2702
-1.1701
0.8686
-0.3059
0.9414
1.8925
0.55
-1.7901
2.6214
-0.3014
-1.777
0.3946
-0.7682
0.2289
-2.0603
0.8761
0.0628
-1.256
0.2876
0.9962
0.6126
-1.9988
0.0551
-0.1403
-1.4429
-0.3945
-2.2236
2.8505
-1.8288
4.2197
1.4009
-0.612
-2.7529
-2.5528
1.8891
1.5964
1.4834
1.8192
-3.017
1.0148
-0.6079
-0.4015
0.305
-3.2474
-2.2765
-1.8829
-2.373
4.2698
4.96
4.4458
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
036A760C00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
101.8125
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
46.321
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11582403 64 16197011951986313186
12160290 23 17831836307602839727
12788726 201 17760645171608817574
13134695 92 17412726333827368065
13583140 156 17917702492691789723
14955137 171 17241873308261433992
17980427 26 17414394443612287344
1813 80 17621044161970711575
18785283 64 18261117313959370366
20600515 1 16159308328417834484
23352939 185 17761230825038816982
23419403 2 17548668821766684556
23559900 14 18045781192118087821
2748010 2 17393576131121474695
3552219 110 17552367575131797298
469060 322 12037688223118953128
59554788 248 17896297216800496317
6442390 28 18268716189337853923
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
539.89
7.05
4.41
3.02
10.09
7.32
2.76
-6.52
-0.05
-4.04
-1.82
-3.69
-1.75
-0.77
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1169.984
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
291.1
Conformer
RMSD
7
2012.02.08
1
Diverse Conformer
ID List
6
2012.02.08
1
87
48
15
43
31
39
60
65
70
85
46
6
74
19
26
82
45
9
72
25
17
75
68
69
54
24
63
47
18
88
36
20
67
81
61
42
37
83
40
59
11
23
34
27
35
84
78
79
3
64
76
4
44
7
28
71
50
32
21
38
13
62
8
66
29
52
22
57
73
80
5
55
49
56
51
14
86
41
33
30
77
58
2
53
12
10
16
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
35
1 -0.26
10 -0.49
11 -0.05
12 -0.05
13 0.65
14 0.46
15 0.14
16 -0.14
17 0.1
18 0.57
19 0.28
2 -0.68
20 0.08
21 -0.15
22 0.06
23 -0.15
24 0.09
25 0.66
26 0.42
27 0.66
28 0.06
29 0.06
3 -0.43
30 0.1
31 0.1
37 0.4
38 0.15
4 -0.57
42 0.15
43 0.06
5 -0.23
6 -0.57
7 -0.57
8 -0.57
9 -0.36
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.02.08
7.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
9
1 2 acceptor
1 2 donor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
6 1 10 13 15 16 17 rings
6 16 17 20 21 23 24 rings
7 1 9 10 11 12 13 14 rings
29
4
0
4
0
0
0
0
1
3