17433488
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
8
7
7
7
7
7
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
2
3
3
3
4
4
5
5
6
6
6
7
7
7
8
8
8
9
9
10
10
11
11
11
12
12
14
15
15
16
16
17
17
18
18
19
20
20
22
22
23
23
24
24
24
25
25
26
14
24
7
8
11
9
10
12
13
18
13
21
21
48
49
9
27
28
10
29
30
31
32
33
34
13
35
36
14
15
16
17
37
19
38
19
39
20
22
40
21
23
25
41
26
42
43
44
45
26
46
47
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
2
1
1
2
1
1
1
1
1
1
1
2
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
4.9858
0.028
2.6627
-2.802
-2.9797
-4.7976
0.373
1.1959
1.5129
2.3622
-1.0969
3.9333
-2.3789
5.0776
4.0492
6.338
5.3097
-3.951
6.4539
-4.6717
-4.1271
-4.465
-5.8721
4.8803
-5.658
-6.3626
-0.4742
0.6665
1.5108
0.944
1.7891
1.1621
2.0997
3.2128
-1.1574
-0.9991
3.1829
7.2341
5.4006
7.4353
-3.9325
-6.4528
4.7994
5.7728
3.9858
-6.0342
-7.2904
-5.2662
-4.3661
-1.3768
-1.111
-0.0198
-0.1204
-1.5982
-1.4339
0.112
-1.9982
0.8655
-1.315
-1.7933
0.5295
-1.1279
-0.1577
1.7762
0.4019
2.3357
0.4824
1.6487
0.0792
-0.9729
1.5324
0.7167
-1.3898
2.1715
1.7634
0.8025
-0.1246
-2.3048
-2.909
1.7169
1.2575
-1.146
-2.0028
-2.8366
-1.8303
2.3346
-0.1279
3.3049
2.0838
1.8709
0.4187
-2.4299
-0.9481
-0.8505
2.9874
2.2571
-0.756
-2.2191
-0.701
-0.0628
0.1013
-1.0929
0.802
2.2868
-0.7976
0.0066
-0.1077
0.7243
-0.7013
0.3063
-0.3027
-0.0985
0.921
0.1115
1.1309
-0.7405
0.7263
0.3955
1.1263
-1.4975
0.7543
-2.123
-1.1473
-0.0201
-0.8506
-1.8295
-1.0001
0.5634
-0.7424
0.8556
1.7773
0.7264
-0.3638
-1.794
1.2637
-0.2002
1.6128
0.8908
-2.3844
1.6224
-2.4504
-2.5775
-2.4503
-1.7576
0.2523
2.8745
2.7606
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
010A039000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
105.8217
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.927
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10 15 18113899394121819128
10319926 262 17895203220443510283
10554248 39 17131839750699202860
11089746 13 17917985088058989048
11497681 19 17773590715058130447
12403259 118 17968097568409978229
12403259 415 18410017649532321570
12633257 1 16153427276601222083
13402501 40 18410849950039257085
13668630 136 8790886297906643561
14856354 85 16660652877073667619
15081414 286 18272096036806079408
15183329 4 15985105201921133876
15238133 3 17675929798190717620
15348495 7 18187364384692203816
15799311 1 15140967231592036560
16110190 28 17894914061549417669
17844677 252 18113906008503226196
19377110 9 15068621587014005420
20281389 69 18409164411345051097
21033648 29 18339631343381175296
21279426 13 18341334414030870310
23198884 109 15985103016215316341
23522609 53 15430902937193171175
23559900 14 17845933039578013168
2838139 119 18271800190668147877
312425 54 16950558865879873435
4073 2 17894916243265813658
465052 167 12468627319265361224
4938544 92 15430301504918138597
504843 32 17631728391024618630
5104073 3 17967808319447796099
5364581 5 17896606274369080221
7495541 125 14851600029474141534
90127 26 18409730668381072715
9658208 31 18186811296406206962
9995097 60 18409731763671501902
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
504.29
18.65
2.32
1.45
1.75
0.35
-0.05
9.77
1.28
0.4
0.08
-0.83
-0.25
3.32
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1097.219
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
274.3
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
53
67
16
65
81
35
115
64
15
61
84
106
85
14
49
30
113
100
90
88
104
63
77
111
50
103
96
91
93
95
72
29
116
83
4
112
36
114
109
75
48
37
86
57
68
23
12
42
99
80
55
66
73
94
97
74
21
87
22
54
52
98
26
27
108
82
47
2
20
76
39
69
58
78
70
89
92
43
117
107
32
45
34
31
13
10
44
51
59
8
46
62
71
5
110
60
79
18
7
6
25
11
3
33
101
41
102
56
24
17
28
105
9
38
19
40
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
35
1 -0.36
10 0.37
11 0.41
12 0.1
13 0.48
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.31
19 -0.15
2 -0.81
21 0.41
22 -0.15
23 -0.15
24 0.28
25 -0.15
26 -0.15
3 -0.84
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
46 0.15
47 0.15
48 0.4
49 0.4
5 -0.62
6 -0.9
7 0.27
8 0.27
9 0.37
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 acceptor
1 2 cation
1 3 cation
1 6 donor
3 4 5 13 cation
3 5 6 21 cation
6 12 14 15 16 17 19 rings
6 18 20 22 23 25 26 rings
6 2 3 7 8 9 10 rings
6 4 5 13 18 20 21 rings
26
0
0
0
0
0
0
0
1
3