67922649
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
16
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
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
3
3
4
4
4
5
5
5
6
6
6
6
7
7
7
8
8
9
9
10
10
10
11
12
12
13
13
14
14
15
15
16
17
18
18
18
19
20
20
21
22
22
23
23
24
24
24
25
25
25
26
26
27
17
19
11
9
11
35
10
12
15
13
24
25
7
8
9
28
8
31
32
29
30
33
34
13
18
36
14
16
17
37
38
16
20
19
22
39
21
40
41
42
23
21
43
44
26
45
27
46
47
48
52
49
50
51
27
53
54
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
1
1
1
2
1
1
2
1
1
2
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
10
4
13
18
36
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
-3.17
3.5456
3.2303
-1.6704
0.5447
5.271
5.2718
6.5472
4.6234
-1.0066
2.7757
-0.8582
0.1463
1.3393
-3.0609
0.5401
-1.4241
-0.5521
-3.8451
0.7616
-0.6148
-3.7162
-5.2227
-0.4184
1.886
-5.0846
-5.8392
5.1783
6.9552
7.2923
5.1587
4.8241
5.1398
4.664
2.5799
-1.7177
1.0843
-0.0689
0.989
-0.1489
-1.3597
0.2285
1.3596
-1.0502
-3.2033
-5.8313
-1.4131
-0.1046
2.6352
1.9483
2.1805
-0.5124
-5.5565
-6.9032
-2.1659
-2.5487
-0.908
0.3498
3.0353
0.2978
1.7242
0.9335
-0.7446
1.6575
-1.8109
-0.7781
1.6783
-1.8757
0.3057
-0.7601
-1.9851
1.8893
-0.794
-3.0474
-3.1031
1.334
-0.836
3.6265
3.0405
1.285
0.2003
0.103
0.637
1.178
2.4982
1.9611
-1.7008
-0.4917
-0.3796
2.4424
1.35
1.1185
-0.007
2.9039
1.7971
1.2116
-3.9298
-4.0322
2.2231
-1.6793
3.7358
4.6409
2.6934
2.4129
4.0598
3.045
2.0987
0.1586
0.9483
0.6748
-0.9331
-0.0944
1.1942
-0.4348
-0.9009
-0.9024
-1.2815
-0.1747
0.0348
0.1857
0.8366
0.254
-0.3676
-0.0106
0.6419
-1.6139
0.0336
0.7187
0.9113
-1.0797
-0.2462
2.1244
1.7803
-1.3595
-0.9393
0.6269
-1.8609
-0.1552
-0.1516
-1.8582
-1.1444
-2.3468
-1.5013
0.0974
0.4116
1.757
-0.6293
-1.7122
-2.3444
-1.9627
0.9288
1.2738
-1.4304
0.074
1.6837
2.3979
1.0593
2.6769
2.0554
3.0491
-1.9025
-1.1513
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
040C6AD900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
119.4771
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.552
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10290309 65 18261127269857911666
10498660 4 18335430053965066486
10906281 52 18199478679732697935
11112241 14 16913959598895084704
12293681 160 18411140212260138194
12403260 363 18122059806789668666
12788726 201 18272653390184739304
13402501 40 18340487884867625480
13617811 41 18113611314029188101
13911987 19 18413394232529873182
14787075 74 18411417284868808063
14790565 3 17759805841174627693
14849402 71 18411989044840020385
14931854 50 18340779178382408860
14932702 115 18047777050277746356
15230672 131 17905877434494675896
18608769 82 18114751542389794403
19319366 153 18261665983215714791
20642791 178 17822871882243391517
20642791 35 18201150031226493209
20715895 44 18040712515800491158
21049683 271 18409168848758755837
21521721 280 18334582313383082835
22182313 1 18116702114550666795
23352939 185 18060424607439399256
23558518 356 17621043062205732907
23559900 14 18336261361769924317
3298306 158 18196929087871362912
350125 39 18334582382382498195
3729539 64 18412545414016826824
508706 21 18119521287247877939
5104073 3 17749395810583848603
5171179 24 17839740705274163554
5265222 85 16897652883820727944
532947 4 18057032725879648456
67856867 119 17896029941181520226
9981440 41 17748835115393715067
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
538.68
11.86
4.03
1.51
6.8
0.6
0.31
1.71
-6.62
1.08
2.51
0.11
1.29
1.05
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1135.843
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
304.8
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
1
11
4
8
3
10
5
2
9
6
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
39
1 -0.2
10 0.37
11 0.54
12 0.1
13 0.27
14 0.09
15 0.1
16 -0.15
17 0.1
19 0.1
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.27
25 0.27
26 -0.15
27 -0.15
28 0.1
29 0.1
3 -0.73
30 0.1
31 0.1
32 0.1
35 0.37
39 0.15
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.81
53 0.15
54 0.15
6 -0.19
7 -0.2
8 -0.2
9 0.4
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 2 acceptor
1 3 donor
1 4 cation
1 5 cation
6 1 4 12 15 17 19 rings
6 12 14 16 17 20 21 rings
6 15 19 22 23 26 27 rings
27
1
1
0
0
0
0
0
1
2