60186329
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
58
59
60
61
62
63
64
65
8
8
8
7
7
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
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
2
3
4
4
4
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
12
12
13
14
14
14
15
15
17
17
17
18
18
18
19
19
19
20
20
21
21
22
23
23
23
24
24
25
26
26
26
27
27
27
28
28
28
29
29
29
30
30
15
53
16
22
7
8
12
11
13
22
16
23
51
9
11
31
10
13
32
10
15
33
16
34
35
36
14
37
38
21
17
18
39
40
41
19
42
45
20
43
44
20
48
49
46
47
24
50
25
26
27
52
25
54
55
28
58
59
29
56
57
30
61
62
30
60
63
64
65
1
1
2
2
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
4
9
11
31
1
1
8
4
13
10
32
2
1
9
7
15
10
33
2
1
10
8
16
9
34
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
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
1.4687
-2.1543
1.2203
1.8644
0.8861
-2.4261
1.8442
0.5263
0.5117
-0.3072
1.7959
2.9762
0.2976
3.1551
0.7257
-1.7208
4.3583
3.46
4.6096
4.0422
-0.4446
0.7153
-3.8029
-0.6676
-0.1386
-4.7642
-4.0785
-4.7835
-4.0987
-5.0706
2.7033
0.3196
0.0454
-0.3616
2.7941
1.5208
3.8972
2.8829
2.2585
1.2774
-0.2352
5.2366
2.5721
4.2063
4.1707
4.8094
3.2578
4.089
5.6754
-0.8993
-1.9822
-3.9626
1.5892
-1.2857
-0.302
-5.0534
-3.3341
-4.502
-5.7779
-4.3866
-3.8193
-5.5446
-3.0927
-6.0971
-5.0094
-1.0471
-1.3513
-4.4871
0.2025
-2.2286
0.4699
-0.9996
0.1865
-0.8089
0.1174
-2.2815
0.3177
-1.0133
1.7516
-0.156
-0.3455
1.9394
2.721
3.4435
3.9447
-0.9244
-3.3954
0.2283
-2.0828
-3.2676
0.8891
0.695
2.4121
2.2184
2.852
-1.0369
1.1257
-1.7875
1.1254
-2.4971
-3.1468
0.0092
-0.3447
2.0926
0.7866
0.0383
1.4114
2.9779
2.3008
1.5728
4.4268
4.687
3.9313
3.672
0.0096
1.3168
-0.8564
-0.6178
-1.9712
-4.149
0.3041
0.2825
0.6162
0.5085
2.4953
2.8231
2.827
2.623
2.5723
3.9438
4.4298
1.6924
-1.0149
0.6458
-0.5143
0.2681
1.4889
0.0327
2.2541
1.3284
0.6388
-0.2814
-0.8731
-0.7482
3.6205
1.1366
-1.6668
0.3896
-1.6406
-0.3114
-1.989
-1.2741
-0.1018
-2.8095
-2.4894
0.8919
-1.5351
0.7625
-1.6606
-0.6699
2.1673
-0.4934
2.4186
1.7674
0.2356
1.2546
0.2318
-1.1499
-1.2832
3.5388
4.1082
-1.2754
0.976
1.0752
-2.6807
0.3028
-0.4993
-2.4728
-1.7414
-2.2987
-0.0739
-0.0592
5.2939
-3.6933
-3.098
-1.8538
-2.2249
1.9211
0.7124
-2.6814
1.0854
1.4331
-1.499
-0.9376
-0.74
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03965ED900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
62.8267
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.752
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10369192 42 18053694574460815185
11578080 2 17682724736984766055
11582403 64 18188215402470663114
11725454 13 18189069718647297684
12788726 201 17838878679520723295
12969540 114 18200323241559016572
133893 2 17771371693516533903
14178342 30 16081382872761263001
14747281 78 17901423071385137428
14955137 171 18117540848569633578
15082195 135 18199446811292309365
15163728 17 18338816570842048733
15463212 79 18197206169022384652
15849732 13 18270110215953804594
15878777 1 14099571747007125394
17980427 23 17901910154909453312
17980427 26 17676755548777399410
18603816 31 14399338856778771836
21033648 29 16081079351865556245
21304303 282 17982989431369556646
21756936 100 17752486723065348828
21857420 4 17255958975114502396
21860390 5 18191298273855390660
22393880 68 16557881461275500621
23559900 14 18268145353608212611
25223398 141 17986646312465049623
27425 322 18189612745117689205
2838139 119 18336830887339563188
376196 1 18260556640370427032
394222 165 18261099781908039496
44802255 64 18051723184872495612
46194498 28 18195249919331419917
550186 7 17898592004920858179
57724786 102 18125731080573388157
5895379 119 17836359355032310153
5951187 136 17756413873604450125
7288768 16 17460030906284376448
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
584.83
8.77
4.74
3.23
5.99
0.86
2.78
-13.75
-2.84
-3.37
-3.28
-0.8
1.85
-1.2
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1249.18
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
321.9
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
13
15
24
20
8
14
25
9
18
7
10
5
3
6
23
22
12
21
16
11
4
17
2
19
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
24
1 -0.68
10 0.06
11 0.3
12 0.27
13 -0.03
15 0.28
16 0.57
2 -0.57
21 -0.15
22 0.62
23 0.3
24 -0.15
25 -0.14
3 -0.57
4 -0.81
5 -0.47
50 0.15
51 0.37
53 0.4
54 0.15
55 0.15
6 -0.73
7 0.27
8 0.41
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
5 14 17 18 19 20 rings
6 23 26 27 28 29 30 rings
6 5 13 21 22 24 25 rings
8 4 5 7 8 9 10 11 13 rings
30
4
4
0
0
0
0
0
1
2