5283028
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
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
2
3
3
4
5
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
11
11
12
12
12
13
13
15
15
14
35
14
16
36
16
6
7
17
18
8
19
20
9
21
22
10
23
24
11
25
26
12
27
28
13
29
30
14
31
32
15
33
16
34
1
1
2
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
1
13
11
33
15
34
16
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
-7.3176
-5.8751
5.5474
5.3083
-0.2065
-1.229
1.1928
-2.6354
2.2659
-3.6623
3.694
-5.083
4.2416
-6.0969
4.6605
5.1954
-0.5042
-0.1886
-1.2289
-0.94
1.4652
1.1748
-2.6434
-2.9177
2.2602
1.9853
-3.3849
-3.6369
3.7185
4.3512
-5.3891
-5.1046
4.2984
4.6168
-7.9951
5.9108
-0.4888
-1.8917
-2.4666
-1.7078
1.6137
0.5372
1.2425
0.9218
2.2726
-0.1414
1.9457
0.2283
0.6886
-0.8413
-0.36
-1.5528
2.5747
1.7438
0.3924
-0.4185
0.2659
1.1262
1.0475
1.8859
2.411
3.2413
-1.1036
-0.2867
1.8866
2.777
1.1523
0.3924
0.669
-0.3564
-1.1733
-3.2836
-0.4411
0.6211
0.7592
-1.3792
-0.1725
0.199
0.3225
-0.2652
-0.0498
0.137
0.4007
-0.2889
-0.2132
0.0378
0.5077
-0.1751
0.2639
-1.2612
1.2863
-0.2548
-0.0952
1.4132
-1.3546
0.1747
-1.139
0.3831
-0.3117
1.2243
1.4958
0.118
0.2143
-1.3725
-1.2988
1.5913
-0.2546
0.3555
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00509CD400000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
8.3698
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.561
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11858739 19 18409727383116310629
125118 31 10087654701663459275
13073987 5 18272932730225684952
13533116 47 18273214231130039136
13551218 46 18343582958238298351
13685833 64 18411417302539319984
13955234 65 18199463453926824672
14123256 34 18272940384347347710
1420 369 18271808986882352744
14211702 104 18264496255358320923
14216079 64 18409727357610017167
14251764 75 11238554230299471298
14455015 7 18409450301775079761
14528608 73 11602543134498557984
1768 124 17917709114814384262
20281389 69 10880003458320999841
20397935 70 17989208144608541150
20621476 21 17604724403522698507
20621476 38 18412826889278387087
20621476 8 18260825974423995165
20645477 70 18408039620136090600
21641784 216 14707196691704807149
21682296 61 18340774762617788887
220451 1 17988084520839634813
2215653 11 18113901571733223385
22849339 104 16081663273985600419
2303208 19 17967819383657927593
23081809 10 17988365970521405545
23559900 14 18263075673719136873
25122255 55 18261964037045133091
28498 318 18410571778524899733
29717793 49 17894630383138205397
3014965 18 18410569591806238845
328310 630 11386356020865073239
33532 11 18411135883787827531
3472631 163 11097865077093771584
34797466 226 16950284056703423053
465052 167 18343304764758929252
5104073 3 18060420192266403384
57483677 66 18411134783848646009
59755656 215 17894905222796261643
6025842 7 18336549438728690364
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
305.8
19.23
2.41
0.8
19.11
0.46
-0.09
13.62
-0.7
-3.76
0.14
-0.57
0.23
0.67
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
574.38
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
188.8
Conformer
RMSD
7
2009.12.11
1
Diverse Conformer
ID List
6
2012.02.08
1
95
3
22
88
12
91
19
4
59
54
14
51
53
66
62
96
29
89
63
39
18
11
86
9
30
93
41
94
33
61
31
48
68
6
42
43
69
81
84
40
34
78
77
7
24
35
27
26
37
10
23
73
76
28
13
15
64
8
44
49
60
2
16
45
92
46
5
55
21
58
17
25
56
72
32
65
38
87
80
79
67
20
57
82
36
70
85
71
90
74
47
50
75
52
83
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.65
11 0.14
12 0.06
13 -0.29
14 0.66
15 -0.14
16 0.71
2 -0.57
3 -0.65
33 0.15
34 0.15
35 0.5
36 0.5
4 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 14 anion
3 3 4 16 anion
16
0
0
0
1
1
0
0
1
1