706
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
15
15
8
8
8
8
8
8
8
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
2
2
2
2
3
5
7
8
10
10
10
10
11
11
11
12
12
12
12
13
13
14
15
15
15
16
16
17
17
17
18
18
19
19
20
20
20
21
21
22
22
23
23
23
24
24
24
3
4
5
6
4
7
8
9
22
50
51
52
11
14
25
26
16
27
28
13
15
29
30
14
17
31
18
32
33
19
20
34
35
36
21
37
22
38
39
40
41
23
24
42
43
44
45
46
47
48
49
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
13
12
17
14
10
31
3
1
16
11
20
19
22
38
3
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
2.6343
4.6647
1.4256
3.9693
2.4891
2.6703
5.1546
6.0404
3.8006
-2.907
-1.5263
-3.4811
-3.6533
-2.7911
-3.533
-0.7131
-4.9328
-2.3785
0.4488
-1.3056
-2.4143
1.2862
-3.7325
-1.2153
-3.5089
-3.4134
-0.9877
-1.6442
-2.5353
-4.2753
-1.9157
-3.4666
-4.5137
-5.7533
-5.2571
-4.8219
-1.3969
0.8379
-1.9313
-0.5492
-1.9327
0.8627
2.268
-3.7528
-4.6194
-3.844
-0.2846
-1.1753
-1.2546
3.0382
5.5444
6.6124
-1.3772
0.5375
-0.3092
-0.4736
-2.0244
-2.3812
-0.4402
0.9489
1.6866
2.8989
3.3822
-0.3636
0.7325
1.7471
-1.7847
2.2685
0.6678
-2.0844
1.802
1.6617
-2.4478
0.6926
-2.6068
-2.7331
2.6337
3.7289
3.8113
4.1961
-0.226
-0.2599
1.7741
-2.4898
-1.9625
0.3001
1.6436
-0.0067
-1.9939
2.2686
2.3938
1.3549
0.8006
0.2137
1.0931
-3.5698
-2.593
-1.817
-2.6285
-2.0368
-3.7557
-2.8031
-0.0454
1.6344
-0.2394
0.6905
-0.1443
-0.361
-1.715
0.8761
1.8806
-0.0514
1.1191
-0.0099
-0.4678
2.1882
1.1573
0.9499
1.6098
-1.0904
0.3603
0.6946
-0.5939
-2.3353
-0.6015
-1.1442
-1.312
-1.4601
-0.8853
0.4967
0.3874
-1.1935
2.7285
2.9386
1.5992
2.4489
1.1674
0.9867
-0.0123
-0.4925
1.159
0.3096
-2.8587
-3.0628
-2.0832
-2.0282
-1.4148
-1.8355
-0.6803
-2.0629
-0.8939
-2.3037
-1.8486
-1.9475
2.6896
0.3548
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000002C200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
-24.0895
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.913
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11014199 57 17908145730259178190
11370993 144 17916600721214994376
11552529 35 18202562890798945257
11595378 159 18113616781353022866
12553582 1 18192731131011987119
12633257 1 17917162696506563857
13583140 156 16630805542957699754
13994607 96 16056599884702362601
14081887 123 18411699868089720240
19026451 147 17765147667809543815
21202864 24 18272371979273659940
339767 52 17894633660155761897
3459 110 18200301238694624312
581034 39 18058459866661575702
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
460.52
10.52
3.99
1.93
12.89
0.25
-0.04
-0.76
4.97
-3.27
-1.35
-0.72
-0.37
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
855.896
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
290
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
65
124
119
126
63
134
79
28
7
87
44
97
112
57
106
121
139
146
108
45
149
61
95
101
76
92
66
103
46
34
2
93
71
147
75
104
59
138
69
60
80
136
16
142
102
115
21
31
148
42
100
141
96
78
37
52
113
13
56
55
145
89
132
30
15
110
64
73
33
35
82
47
48
29
17
144
111
99
5
14
51
127
74
91
137
8
135
143
133
85
24
130
107
140
105
88
83
125
120
54
19
68
109
3
39
62
67
4
98
40
118
53
70
86
58
117
23
129
81
123
26
38
90
27
131
43
49
11
116
18
128
122
10
94
84
25
9
77
50
22
6
72
36
41
32
114
12
20
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
30
1 1.51
10 0.14
11 0.14
12 0.14
13 -0.28
14 -0.29
15 0.14
16 -0.28
17 0.14
18 -0.29
19 -0.29
2 1.51
20 0.14
21 -0.28
22 0.42
23 0.14
24 0.14
3 -0.55
31 0.15
37 0.15
38 0.15
4 -0.54
5 -0.77
50 0.5
51 0.5
52 0.5
6 -0.7
7 -0.77
8 -0.77
9 -0.7
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 17 hydrophobe
1 20 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 21 23 24 hydrophobe
4 10 11 14 16 hydrophobe
4 12 13 15 18 hydrophobe
4 2 7 8 9 anion
24
0
0
0
2
0
2
0
1
1