4111671
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
40
41
42
43
44
45
46
47
48
49
50
51
52
8
8
8
8
8
8
7
7
7
7
7
7
6
6
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
1
1
1
1
1
1
1
1
-1
3
-1
5
-1
7
1
10
1
11
1
12
1
1
2
3
4
5
6
7
7
7
8
8
9
9
10
11
12
13
13
13
14
14
15
15
16
17
17
18
18
19
19
20
20
20
21
21
21
22
23
23
24
24
25
25
26
26
27
27
29
30
30
31
31
32
33
10
10
11
11
12
12
13
14
15
9
16
25
47
28
29
32
16
34
35
18
20
19
21
17
23
24
22
36
22
37
38
39
40
41
42
43
44
26
45
27
46
29
30
28
48
28
49
31
33
50
32
51
33
52
1
2
1
2
1
2
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
2
1
2
1
1
1
8
-1
9
16
13
17
3
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
40
41
42
43
44
45
46
47
48
49
50
51
52
-5.6203
-5.7253
4.9246
2.7453
6.8391
7.7245
-2.1819
0.5104
1.5911
-5.1898
3.8879
6.7278
-0.9241
-3.3022
-2.1403
-0.6896
-1.8453
-4.4973
-3.3053
-3.2715
-0.85
-4.4941
-2.3416
-2.4572
2.8815
-3.4498
-3.5655
-4.0618
4.0124
3.0396
5.2841
5.4335
4.3112
-0.8754
-0.1202
-5.4238
-3.3057
-3.4431
-4.1033
-2.3798
-0.3404
-0.1932
-1.0195
-5.4179
-1.8605
-2.076
1.5084
-3.806
-4.0156
2.1909
6.1619
4.39
3.8593
3.3247
-2.8308
-2.6155
2.9848
0.9862
-2.1442
0.3617
-0.4216
3.2286
-2.1265
1.748
-1.6203
-2.0272
-2.7115
-0.1526
0.7152
-2.5104
-3.213
-1.3813
-2.8076
-3.1092
1.426
0.8371
0.1015
2.2588
1.67
2.3808
-0.7233
1.4773
-0.1792
1.1931
2.0213
-1.7629
-2.2656
-2.429
-3.6814
-2.1585
-0.6715
-0.8513
-1.8426
-3.5547
-3.1276
-3.4947
1.36
0.2949
-1.3568
2.8008
1.7412
2.1561
-0.8211
3.0946
0.7556
-1.371
0.4099
0.5635
-0.5433
-0.3421
0.1962
0.2156
0.3597
-0.2402
0.4011
-0.3643
0.7697
0.9115
-1.0109
0.3884
0.227
0.3981
-1.5738
2.2552
-1.7524
-0.8581
1.3196
-1.0206
0.1811
1.1649
-1.1755
-0.0827
0.2003
-0.0209
0.02
-0.1806
-0.2011
1.8507
0.4182
0.9579
-2.5529
3.0101
2.3358
2.5718
-1.8177
-1.2959
-2.7872
-1.2791
2.2921
-1.8818
0.7269
2.0372
-2.1624
-0.0402
0.0349
-0.3542
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
003EBD3700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
143.8014
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.296
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10050765 1 18409167693106623946
10076449 9 18267300010452040543
11101153 10 18046068430419436996
12107183 9 18121494657702079394
12422481 6 18194712340040103155
12788726 201 18265319776519086611
13540713 5 18189598510605008234
13631057 29 18269551813690170318
14118638 360 18334572486503450530
144659 39 18340214011481817039
14790565 3 17978793411356821745
14840074 17 18197785602950135398
15276724 80 18411135879255269063
15439362 3 18054232020597525397
15575132 122 18342459287272257070
16114785 44 18260837007836250683
19427546 20 18411418453300281541
21033648 144 18261949652693321828
21236236 1 18336547213133179880
22393880 68 18271807960669895228
22907989 373 18201145607916742583
23559900 14 17974846482540191728
249057 3 18194118521771700282
283562 15 18261951959692406123
32027 91 17700997456993811558
350125 39 18340208595348546331
4073 2 18113624495325211618
4409770 3 18343298206750140967
484985 159 14764347193372657965
5104073 3 18113053823041678458
5171179 24 17771894189990646321
563151 97 18334013934675622650
6036956 94 17900830658198691116
6327066 14 18336262332764966101
6371009 1 18046058539658237460
6898599 12 18412825802187450821
7237137 82 18340770441516562389
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
614.02
16.06
4.89
1.34
27.21
0.77
0.08
9.93
-2.02
-7.12
-1.02
-1.87
-0.43
-1.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1334.085
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
334.2
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
10
8
11
5
3
2
9
4
6
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
44
1 -0.52
10 0.91
11 0.91
12 0.91
13 0.55
14 0.22
15 0.22
16 0.3
17 0.09
18 -0.15
19 -0.15
2 -0.52
20 0.14
21 0.14
22 -0.15
23 -0.15
24 -0.15
25 0.1
26 -0.15
27 -0.15
28 0.13
29 0.13
3 -0.52
30 -0.15
31 -0.15
32 0.13
33 -0.15
36 0.15
37 0.15
4 -0.52
44 0.15
45 0.15
46 0.15
47 0.4
48 0.15
49 0.15
5 -0.52
50 0.15
51 0.15
52 0.15
6 -0.52
7 -0.21
8 -0.49
9 -0.46
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
14
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 8 acceptor
1 9 donor
6 17 23 24 26 27 28 rings
6 25 29 30 31 32 33 rings
6 7 14 15 18 19 22 rings
33
0
0
0
1
0
1
0
1
1