441429
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
8
8
8
8
8
8
8
8
8
8
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
2
2
3
3
4
4
5
5
6
6
7
7
8
8
9
9
10
10
11
11
11
12
12
13
13
13
14
14
15
15
16
17
17
18
18
19
19
20
20
21
22
22
22
16
18
11
21
16
20
12
38
13
39
14
40
15
41
17
42
19
43
21
44
12
20
23
15
24
14
16
25
17
26
19
27
28
18
29
22
30
21
31
32
33
34
35
36
37
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
11
2
12
20
23
1
1
12
4
15
11
24
2
1
13
5
16
14
25
2
1
14
6
13
17
26
1
1
15
7
12
19
27
1
1
16
1
3
13
28
1
1
17
8
18
14
29
2
1
18
1
22
17
30
2
1
19
9
21
15
31
2
1
21
2
10
19
34
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
2.4849
-1.5916
0.4656
-2.5779
3.7983
3.6957
-4.2759
3.5738
-4.9773
-2.6898
-1.6963
-2.4063
2.5661
2.8433
-3.7733
1.7979
3.5057
2.6876
-3.6683
-0.2829
-2.8645
3.3852
-2.2485
-1.811
2.0199
1.9061
-4.4952
1.7612
4.5347
1.7148
-3.2205
-0.3064
0.1783
-3.4106
4.3714
3.5063
2.8066
-3.1095
4.226
3.8659
-4.3191
4.1363
-4.8768
-2.543
-0.4501
0.9964
-0.8587
-2.5185
-2.0561
-0.0841
-1.5217
2.2304
1.2989
2.8829
-0.295
-1.2593
-1.3814
0.0133
-0.7102
-1.2945
0.9062
0.8891
0.7398
-0.7649
1.5889
1.6484
-0.2093
-1.4344
-1.975
0.4697
-0.7927
-2.2929
0.5685
1.3702
0.7752
-1.7378
-0.0317
1.7202
1.2189
2.709
1.5686
-2.3753
-1.632
0.8203
-2.4364
2.7554
2.2215
3.5041
1.4391
0.5336
0.2613
0.8278
-0.5498
-2.5108
-1.2886
-0.8452
-0.8065
-0.2905
1.1357
0.1825
-0.8084
-1.372
-0.2259
0.5092
-0.3221
0.9766
-0.6988
1.4649
0.2858
2.1019
2.081
-0.7215
-1.5494
-1.7142
0.5959
0.9625
-0.1485
0.8132
-1.6998
1.9691
2.1359
1.2287
2.3099
1.8644
3.0289
1.6293
0.2131
-2.8253
-0.9607
-0.2516
-1.0973
0.443
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006BC5500000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
58.1988
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
96.552
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18334299794112530437
10646746 165 18335134297889371584
10764073 3 17762583259370094272
11640471 11 16805602615791287682
11759241 127 18128240375817162733
12173636 292 18335974265107641511
12670546 177 17703504488758035407
12788726 201 16881054513872802707
128620 24 18335424611940731099
12892183 10 8502363443298556839
13224815 77 18261116270250363785
13675066 3 12035437346533260307
14123260 362 17749118785271981053
14790565 3 18195245517344096577
15239191 94 13830138281961289807
17349148 13 17749097915873013123
1813 80 13470397890501310675
18186145 218 18059582368658365003
19862831 5 18412548678060070595
20645477 70 17203331138913616430
21713013 43 17704079498979610983
21864079 5 16878231861402261477
22646028 28 13254797919084679871
22749437 52 17967814967819818901
235170 7 17703785959455739429
23557571 272 18262800790815501827
23559900 14 18411697660539807418
23596394 208 17846781823277464510
238 59 17775009041648455346
2838139 119 17827651562859945492
4028521 119 18260829276530827901
474 4 17095244700527506499
5161694 15 18059020479577449574
5281201 14 18202005408333564734
6049 1 18271537462833223002
633830 44 17603589586646342611
7615 1 17458338662998626098
9709674 26 18341606049147913099
9981440 41 17969219113220002880
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
394.06
9.44
2.4
1.69
3.55
0.5
0.15
1.5
3.2
0.5
0
-1.68
0.11
1
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
806.096
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
223.1
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
35
6
48
47
24
7
28
43
23
4
16
36
44
27
17
12
37
10
21
30
9
8
19
40
18
45
33
3
22
38
46
2
39
13
26
20
15
11
5
31
32
25
42
34
41
14
29
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
28
1 -0.56
10 -0.68
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
19
1 1 acceptor
1 10 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 13 14 16 17 18 rings
6 2 11 12 15 19 21 rings
22
10
10
0
0
0
0
0
1
1