69253023
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
8
7
7
7
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
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
5
6
6
6
7
7
9
9
10
10
10
11
11
12
12
13
14
15
16
16
17
17
18
18
19
19
20
21
21
22
8
8
9
26
5
27
28
14
15
6
8
23
7
24
25
11
12
13
15
13
14
18
16
29
17
30
31
19
32
20
34
20
35
21
33
22
36
37
22
38
39
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
2
1
1
2
1
1
2
1
2
1
1
1
1
1
1
1
1
2
1
1
5
3
8
6
23
2
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
-1.3636
-0.6566
-3.5484
2.5676
-2.9695
-3.868
-3.3316
-1.5874
0.6851
2.8288
-3.6963
-2.4717
1.4811
3.3378
1.2721
-3.2009
-1.9763
3.6611
4.6767
-2.3408
4.9963
5.5045
-2.8656
-3.9927
-4.878
-0.9932
-4.478
-2.9899
-4.3637
-2.1828
1.0556
0.7552
3.2734
-3.4841
-1.3068
5.0989
-1.9548
5.6364
6.5452
2.693
0.9044
3.007
1.4433
1.6656
0.7549
-0.6517
1.8243
0.7524
-0.3347
-1.6233
-0.9787
-0.1992
0.519
1.5416
-2.9222
-2.2774
-1.2884
0.3844
-3.2492
-1.4015
-0.5637
1.2552
1.1756
0.7147
0.2621
2.9456
3.5708
-1.3798
-0.2338
-0.8425
2.3104
-1.9492
-3.6786
-2.532
1.0286
-4.2602
-2.1397
-0.6449
0.7245
-0.6287
-0.858
1.0546
-0.754
0.0978
0.2234
-0.1146
-0.2894
-0.5509
-0.7084
1.2718
-0.9106
0.4499
0.6787
-0.5921
1.3882
-1.1609
0.8067
0.4562
-0.7845
0.2004
-1.7656
1.1054
-0.332
-1.3427
-1.2717
-1.498
-1.5308
2.0085
-1.6789
1.2349
-1.9332
-1.3182
2.2046
1.5758
0.5467
-1.258
0.5002
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0420B79F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
62.1983
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.627
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11045977 3 18271803489334763492
11370993 144 17846232011423455442
11552529 35 17488743526803482647
12346177 29 18334010588289262301
12363563 72 18192438678030575107
12500047 106 18262796263830294309
12553582 1 18120111716713236903
12633257 1 18059594497767198579
12990986 174 18264773340277120114
13402501 40 18343023285202745783
14081887 123 18411974758860265818
14251740 79 18339367357331789890
14251764 30 16518246429257774027
15042514 8 18261964050320321083
15352361 1 18340768264021202551
16752209 62 18113890563948367123
167882 2 17466776083940345973
17913733 40 17415829443984374160
19141452 34 18343590663652330739
20403669 9 18340207487242235175
21133410 58 17473533033618091895
221490 88 18342176713158120336
23559900 14 18411693322522897592
23728640 28 18333736810437518539
3027735 51 18408881820094127083
4015057 19 18058995272874078769
4921388 177 17968103014143776689
508706 21 18411136939411045687
5104073 3 18201431472449945480
5364581 5 18267854168249074984
559249 180 18041838381643254002
56633871 153 18123482837019381387
574716 61 16588603013992489382
5924683 9 18272366520718763111
59755656 520 18264480694844593749
602551 16 18333730217567656506
8809292 202 18411704274715440837
9709674 26 18339359772393060464
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
431.94
10.46
3.29
1.17
10.27
0.41
-0.11
3.15
0.65
-4.55
0.01
0.03
0.21
1.41
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
940.838
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
232.9
Conformer
RMSD
7
2012.05.21
0.8
Diverse Conformer
ID List
6
2012.05.21
1
17
6
19
18
15
22
30
42
43
28
37
35
12
25
29
23
3
33
39
41
5
20
38
36
26
24
2
4
9
40
34
21
10
7
11
14
27
32
31
13
16
8
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
35
1 -0.57
11 -0.15
12 -0.15
13 -0.15
14 0.31
15 0.16
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.55
20 -0.15
21 -0.15
22 -0.15
26 0.37
27 0.36
28 0.36
29 0.15
3 -0.99
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 -0.62
5 0.33
6 0.14
7 -0.14
8 0.57
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
8
1 1 acceptor
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
6 10 14 18 19 21 22 rings
6 4 9 10 13 14 15 rings
6 7 11 12 16 17 20 rings
22
1
1
0
0
0
0
0
1
5