6449888
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
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
8
8
8
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
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
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
4
5
5
6
6
6
7
7
7
8
8
8
9
10
10
10
11
11
12
12
12
13
13
13
14
14
15
15
16
16
16
17
17
18
18
19
19
20
20
20
20
21
21
21
22
22
23
23
24
24
24
25
26
26
27
27
27
28
28
28
29
29
29
30
30
30
31
32
32
33
34
34
35
35
36
36
37
37
37
38
38
39
39
40
40
41
41
42
43
43
43
4
5
9
59
22
81
5
6
11
7
10
8
12
13
9
44
45
9
46
47
48
49
50
51
14
52
53
54
55
56
57
58
15
60
16
17
61
62
63
18
64
19
65
26
66
21
23
27
28
22
67
68
24
69
25
31
25
70
71
29
30
32
72
73
74
75
76
77
78
79
80
82
83
84
33
34
85
35
36
86
37
38
39
87
88
89
90
40
91
41
92
42
93
42
43
94
95
96
97
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
2
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
3
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
4
1
6
5
11
2
1
5
1
4
7
10
1
1
9
2
8
7
48
2
1
22
3
21
24
69
1
1
11
4
52
14
60
15
2
1
15
14
16
17
64
18
2
1
18
17
65
19
66
26
2
1
26
19
30
32
85
34
2
1
34
32
86
36
87
39
2
1
35
33
37
38
91
40
2
1
39
36
92
41
42
43
1
1
40
38
93
42
94
41
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
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
11.5377
14.4537
-15.7599
11.3862
12.3006
11.9373
13.777
13.4063
14.3042
11.8386
10.1364
11.8258
11.0782
8.8962
7.6375
7.7123
6.4228
5.1119
3.9527
-11.9906
-13.4207
-14.4803
-11.9349
-14.4383
-13.0467
2.6019
-11.0657
-11.52
-13.0459
2.4896
-10.6461
1.5503
-9.5655
0.14
-8.2843
-0.8287
-8.2558
-7.1379
-2.2397
-5.7862
-3.3032
-4.6965
-3.0501
14.3038
14.0106
13.8464
13.4161
15.3066
12.3857
12.0221
10.7744
10.2704
12.2371
12.3635
10.788
11.4964
11.0339
10.0481
15.0647
8.7958
6.7673
8.3103
8.1945
6.3985
5.0658
4.0033
-13.6486
-13.4981
-14.3337
-14.9583
-15.0188
-11.1688
-11.3082
-10.0088
-11.6034
-10.4706
-12.1098
-13.4602
-12.0569
-13.6688
-16.4241
2.9597
1.4606
2.9774
1.7514
-0.1385
-0.5283
-9.2693
-7.7401
-7.7645
-7.2095
-2.4469
-5.6819
-4.8308
-3.5147
-3.4917
-2.0094
-1.1662
1.1132
1.9172
-0.1721
0.0443
-0.5353
-0.1838
-1.0312
-0.2128
0.8274
0.6135
0.6952
-1.6584
0.0949
0.8379
2.3459
0.2487
0.8671
0.1878
1.6059
2.0787
1.4382
0.0836
-0.0808
-0.6732
0.7581
2.043
2.313
-2.1737
2.2616
-0.543
-0.0893
-1.0661
0.2465
-1.6999
-0.6845
-3.2039
-0.9917
-0.3483
-1.5218
-1.1811
-0.7341
-2.6704
0.5984
-1.1375
-1.045
-2.0699
-0.6569
0.5225
1.8952
0.693
1.6922
1.5992
0.5259
0.9191
-1.9857
-2.5334
-1.341
1.5826
-0.9894
2.8807
2.6773
2.7105
-0.8419
1.9472
-0.9008
1.8397
3.1724
1.7329
-0.3861
-0.5114
3.1162
1.5083
1.8599
3.4019
2.0866
2.0087
-2.4342
-2.6328
-2.6397
1.4854
2.7087
2.6262
2.657
-1.1608
1.2942
-1.7242
-3.6219
-3.6163
-3.5586
0.0956
0.722
-2.6009
0.3464
-3.0973
-3.1554
-2.9899
-1.1359
0.7075
0.1551
-0.1181
-1.297
1.241
-1.2201
1.1485
0.2144
-2.4823
-0.1102
2.1644
1.856
-0.1174
-0.1161
-0.141
-0.1238
-0.1235
-0.1317
0.277
0.6365
-0.2482
0.0614
-0.1111
-0.0973
-0.0983
1.4355
-1.0124
-0.2746
-0.0537
0.0246
-0.1129
-0.0065
-0.0853
-0.0435
-0.1036
-0.0923
-0.0346
-0.075
-0.069
-0.0889
-0.0568
-0.1409
-1.7804
-1.71
2.154
0.7904
0.2134
-3.3815
-2.3234
-2.7033
-0.0948
1.704
3.1046
2.4385
2.8151
1.1975
2.0474
0.1144
-0.1337
-0.2251
-0.9987
0.7737
-0.1226
-0.0919
-0.156
1.6858
0.573
-1.2931
0.8069
-0.9374
1.6351
2.3614
1.2111
-0.9176
-1.2353
-1.8839
-1.2544
-0.2059
0.4968
-0.4089
-0.9369
-0.0331
0.8444
-0.1481
-0.0477
-0.141
-0.0919
0.7817
-1.0048
0.0018
-0.0374
-0.1058
-0.0196
-1.038
0.7379
-0.165
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00626AE000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
100.9242
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
65.974
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12013929 2 18273498987303404243
12559415 86 17894630327646158534
12559415 90 18342174492496601985
14251920 1 18410573989446424934
14251920 17 9007060162610349950
15061470 23 18272651272444102305
15219723 13 17749383733241560938
15274700 256 18413107256823942121
15343295 29 18409726258873849669
15424357 1 18410295817848476931
16728433 110 17131832093452853176
21026386 74 17968946431414368268
232437 2 18260546749894024966
3092352 35 18114181978492776579
54131252 152 17418374723815257719
9663363 56 16773798103728125851
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
867.31
99.66
2.37
1.22
24.36
0.19
0.05
-17.5
4.71
8.22
0.1
-5.11
-0.17
-2.34
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1778.896
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
499.2
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
30
47
28
31
17
41
10
9
50
46
4
2
54
15
52
53
32
21
7
16
38
36
22
20
33
27
23
55
39
12
5
18
51
37
19
25
14
43
8
6
34
3
35
40
45
29
24
49
44
26
13
48
42
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
51
1 -0.3
10 0.09
11 -0.19
14 -0.15
15 -0.14
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 0.14
22 0.28
23 -0.07
24 0.14
25 -0.28
26 -0.14
29 0.14
3 -0.68
30 0.14
31 -0.06
32 -0.15
33 -0.06
34 -0.15
35 -0.07
36 -0.15
37 0.14
38 -0.15
39 -0.15
4 0.09
40 -0.15
41 -0.14
42 -0.15
43 0.14
5 -0.04
52 0.15
59 0.4
6 0.09
60 0.15
64 0.15
65 0.15
66 0.15
7 0.09
81 0.4
85 0.15
86 0.15
87 0.15
9 0.28
91 0.15
92 0.15
93 0.15
94 0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
13
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 30 hydrophobe
1 37 hydrophobe
1 43 hydrophobe
3 20 27 28 hydrophobe
3 6 12 13 hydrophobe
6 20 21 22 23 24 25 rings
7 1 4 5 6 7 8 9 rings
43
4
4
0
8
8
0
0
1
1