988
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
8
8
8
8
8
7
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
2
2
3
4
4
5
6
6
6
7
7
7
7
8
8
9
9
10
10
10
11
11
11
13
13
13
14
14
14
8
26
9
29
12
15
32
15
12
13
25
8
9
10
11
12
16
17
18
19
20
21
22
23
24
14
27
28
15
30
31
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
1
1
1
1
1
1
8
1
7
12
16
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
2.507
2.7364
0.3441
-2.9694
-3.3523
-0.9525
1.9176
1.4562
2.3149
3.1479
0.8142
0.2411
-2.2357
-2.8731
-3.0962
1.2427
1.4835
3.151
2.917
3.475
3.9991
1.1807
0.4378
-0.0323
-0.9405
2.6397
-2.11
-2.8719
1.9446
-3.8417
-2.2207
-3.1072
-1.8527
2.0745
-1.8256
1.9593
0.7884
-1.2147
0.5147
-0.9522
0.7334
0.8016
1.5158
-1.3741
-1.5694
-0.4072
0.8083
-1.1061
0.5294
0.0896
0.6163
1.8439
0.168
2.5484
1.3054
1.4715
-0.8265
-1.8273
-2.4231
-1.8853
2.6381
-0.7068
-0.1198
2.7523
0.3119
-1.2996
-1.3099
-0.6349
1.2723
0.5147
0.4051
0.6527
-1.0753
1.299
0.8015
-0.1707
-0.0466
-0.7969
0.0766
1.717
-1.7574
-1.3646
2.3542
1.2138
1.0265
0.8046
1.8091
0.1088
1.4532
-0.6501
-0.721
0.787
-1.2981
-1.21
-1.6304
-0.0742
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000003DC00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
24.2652
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.813
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10498660 4 18263080079880790157
12119455 92 15912470446584577248
12162725 195 18261383485956951787
12932764 1 17916870243413998411
13618510 140 18261109724646501037
13693222 7 18411701002039960633
14386348 128 18412552019803200081
15775835 57 18413107273148716785
16945 1 18195522820962609226
17357990 137 18042681887534702692
18186145 218 17775569744848853313
19107657 9 18341905086314579177
20233049 118 18341889714748004704
20511035 2 18340759386518974010
21501502 16 18411138047871063519
21524375 3 18340763835978537583
22094290 62 18268703931232295827
230 275 18407757032103161935
23419403 2 16473412386192991578
23557571 272 16844154843831107819
2748010 2 18272654558072984618
305870 269 18339347617762622810
44154327 71 18334867112554269549
81228 2 16906929424236305550
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
274.37
5.81
2.22
1.24
2.46
0.08
-0.13
-2.34
0.26
-0.03
-0.34
-0.5
-0.31
-0.4
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
528.778
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
166.7
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
32
78
55
34
110
137
94
79
127
18
102
43
131
4
70
42
115
76
136
139
29
24
88
37
81
5
126
97
14
93
141
33
63
57
135
104
12
134
10
7
117
51
13
71
39
16
56
38
35
50
121
122
68
100
91
8
47
62
92
138
123
2
87
80
120
77
82
133
85
84
67
129
30
6
66
107
61
41
125
112
113
124
101
17
59
98
53
114
103
49
86
69
3
44
28
106
9
40
90
116
45
54
140
65
46
72
132
99
128
108
11
118
89
60
109
23
19
52
27
36
22
119
48
75
96
15
20
64
130
74
111
21
25
58
26
83
105
73
142
95
31
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
16
1 -0.68
12 0.57
13 0.3
14 0.06
15 0.66
2 -0.68
25 0.37
26 0.4
29 0.4
3 -0.57
32 0.5
4 -0.65
5 -0.57
6 -0.73
8 0.34
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 15 anion
3 7 10 11 hydrophobe
15
1
0
1
0
0
0
0
1
2