6081607
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
53
54
55
56
57
16
8
8
8
8
8
7
6
6
6
6
6
6
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
1
1
1
1
2
2
3
3
4
5
5
6
7
7
8
8
8
9
9
9
11
11
12
12
12
13
13
14
14
15
16
16
17
17
18
18
19
20
21
21
21
22
22
23
23
24
24
26
26
27
28
28
29
29
30
30
30
31
32
34
34
34
10
14
18
21
25
54
25
33
34
33
10
15
9
10
11
12
35
36
13
37
25
38
39
16
17
15
22
23
19
40
20
41
19
20
42
43
24
44
45
26
46
27
47
28
29
27
48
49
31
50
32
51
31
32
33
52
53
55
56
57
1
1
1
1
1
1
2
1
1
2
2
1
1
1
2
1
1
1
1
1
1
1
1
2
1
1
2
2
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
2
1
1
1
1
1
1
1
8
9
10
11
13
37
1
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
53
54
55
56
57
6.0267
-2.9388
1.5805
3.4684
-9.8631
-9.8645
5.5245
3.5556
3.0146
4.9689
2.6699
3.3666
1.2029
7.3678
6.9004
0.4864
0.5276
-1.5807
-0.9054
-0.8643
-3.6084
8.735
7.8367
-5.0851
2.8368
9.6404
9.1993
-5.6703
-5.8723
-7.8301
-7.0428
-7.2447
-9.2611
-11.2771
3.401
1.9269
3.0278
4.4465
2.9461
0.9977
1.0725
-1.3952
-1.3851
-3.2792
-3.4213
9.0867
7.5029
10.7032
9.9181
-5.0674
-5.4272
-7.4786
-7.8178
1.2506
-11.5121
-11.7936
-11.606
0.2912
-0.6074
3.1656
2.3285
-1.0239
0.8515
-0.7725
0.0066
1.1902
-0.213
-0.8432
2.5411
-0.7815
-0.2798
-0.818
-0.0533
-1.451
-0.6645
0.0051
-1.3925
0.1548
-0.2534
-1.3478
0.1221
2.6602
-0.7842
-1.3248
1.0971
-0.8835
0.0608
1.0665
-0.9142
0.0294
-1.1621
1.1528
1.1532
-1.6941
2.7205
3.3551
0.4635
-2.0224
0.5854
-1.916
1.2022
-0.2649
0.1672
-1.7726
-0.7736
-1.7331
1.8842
-1.6501
1.8353
-1.7159
3.2279
-1.311
-0.2803
-2.0406
1.6378
0.2894
-0.717
-1.6574
-0.3315
1.0035
-0.6576
0.5744
1.3703
0.3918
0.0049
0.7478
0.0794
0.7168
-0.4859
-0.8705
1.0998
0.2205
-0.7999
1.1704
-0.7139
1.0358
-1.4002
-0.4497
-0.6619
0.1136
-1.0893
0.3581
-1.0107
0.0439
0.6048
-0.7638
0.3012
-0.1551
2.3963
1.4919
-0.5737
0.7184
1.3502
-1.6786
1.8474
-1.574
1.9676
-0.6952
-1.7112
1.9729
-2.3427
0.3409
-1.7943
0.8031
-1.6396
1.2375
-1.2209
-1.6387
0.9029
-0.5454
-0.7163
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
005CCC4700000002
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
99.6581
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.879
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 15430037651775855731
10050765 1 17971760127615604066
10076449 9 17894631435695142044
10165383 225 16660363680252063698
10883706 142 17989486330009749855
11315181 36 13984662534919153695
12664476 115 17894629245472681149
14251764 46 18186519899648353579
15131766 46 16197307785893854248
15247644 1 17676204658586406323
15347591 1 17984698076381030310
15510794 2 17561365097698366759
15773216 30 18267023856302564754
15840311 113 18131347544850092896
15849732 13 17846777408594416606
20105231 36 18408884018653113534
232437 2 17131830976334419295
24893992 56 18113337539564426195
249057 3 18413105082457160462
3092352 35 18412261735796285475
3178227 256 17967531268192291906
335352 9 18187368735704889094
335507 130 18131349722688265967
4874694 18 9439403528237090349
5283156 175 15626223511757265058
5381727 24 18131067152373938983
6081469 158 17274823528999875954
6523845 18 17530960289195055191
6691757 9 17749118781721131539
67123 10 17846497028159496559
9663363 56 18410853262508165906
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
669.23
37.48
1.97
1.27
51.47
1.72
-0.01
-11.74
-0.16
-1.73
0.43
-1.6
0.14
0.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1442.453
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
369.5
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
2
1
8
9
17
4
5
11
15
16
6
18
13
7
12
14
3
10
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
48
1 -0.08
10 0.33
11 -0.18
12 0.06
13 0.03
14 0.04
15 0.23
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.42
22 -0.15
23 -0.15
24 -0.14
25 0.66
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 0.09
31 -0.15
32 -0.15
33 0.63
34 0.28
37 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.43
50 0.15
51 0.15
52 0.15
53 0.15
54 0.5
6 -0.57
7 -0.57
8 -0.09
9 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
3 3 4 25 anion
5 1 7 10 14 15 rings
6 13 16 17 18 19 20 rings
6 14 15 22 23 26 27 rings
6 24 28 29 30 31 32 rings
34
0
0
0
1
1
0
0
1
1