5283137
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
8
8
8
8
8
8
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
2
2
3
3
4
4
5
5
6
7
7
7
7
8
8
9
9
10
10
10
11
11
11
12
13
13
14
14
15
15
16
16
17
17
17
18
18
19
19
19
20
20
20
21
21
21
22
22
22
23
23
23
24
24
24
25
25
25
9
12
8
37
12
40
16
54
26
60
26
8
9
11
27
10
28
13
29
12
30
31
14
32
33
34
15
35
18
36
16
38
17
39
19
41
42
20
43
21
44
45
22
46
47
23
48
49
24
50
51
25
52
53
26
55
56
57
58
59
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
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
1
1
1
1
1
1
7
8
9
11
27
1
1
8
2
10
7
28
2
1
9
1
7
13
29
1
1
12
1
3
10
34
3
1
16
4
17
15
39
2
1
13
9
35
15
38
16
2
1
14
11
36
18
20
43
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
50
51
52
53
54
55
56
57
58
59
60
-2.9228
-3.382
-4.5456
1.3397
2.1189
0.1057
-1.844
-3.2091
-1.8323
-4.3633
-0.7027
-4.212
-0.5848
-0.6328
0.2337
1.4837
2.74
-0.0057
2.9683
0.7577
4.1768
0.2118
4.4496
0.9989
5.6506
1.0018
-1.7348
-3.271
-1.9553
-4.368
-5.3194
-0.7686
0.2588
-4.9363
-0.3473
-1.1627
-4.2402
-0.0052
1.6346
-4.8796
2.6706
3.6133
-0.0447
3.0993
2.0879
1.7958
0.8047
4.016
5.0652
-0.8363
0.2158
4.6318
3.5688
0.5728
0.5765
2.0359
6.5544
5.4848
5.8292
2.115
-1.2085
-0.5057
-2.3016
-3.8147
2.9772
2.1832
0.144
0.3526
-1.1822
0.1466
0.2399
-1.1322
-1.3762
1.4996
-2.4302
-2.6213
-2.7831
2.6421
-1.6101
2.8435
-1.8047
3.9831
-0.6054
4.2073
-0.8542
3.011
0.964
1.3784
-2.0246
0.9994
0.1294
-0.6004
0.0867
-1.0746
-0.6098
1.4749
-0.2929
-3.2035
-1.7908
-2.9588
-3.7172
-2.9074
3.4746
-0.6905
-1.4627
3.0759
1.9282
-2.6987
-1.9993
3.7717
4.9165
0.2876
-0.4019
-3.6954
5.0541
4.4527
-1.0314
-1.7237
0.0145
2.2123
1.1324
-2.4064
-0.2146
2.4616
3.0403
2.3584
-0.5915
-1.2808
0.2033
-0.299
-1.6096
0.5256
1.0096
-2.4206
0.8767
1.689
0.8225
-2.102
-0.1354
-0.8254
-1.057
0.0462
-1.9657
1.3409
-2.8658
2.2675
0.1342
-1.6638
-0.4905
0.3913
-0.8344
-2.3143
-1.1088
1.3465
1.7434
-3.3713
-2.8108
0.1503
2.3888
0.4193
0.2485
1.4757
-2.7995
0.4482
-0.7701
-1.0955
-0.2306
-1.6725
-0.4434
0.2949
-0.5305
-1.3568
-2.5854
3.0481
1.8925
1.0833
-2.2741
-3.5098
-3.5072
3.6544
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00509D4100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
28.2162
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
71.144
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12788726 201 17909264689408666948
13615921 28 17912120344692109880
14932701 244 18200315417009129560
14932702 115 18045209454018553380
21795232 40 17611225862721866356
23559900 14 17969786470200233519
35225 105 17410496481265300184
469060 322 17098943445101438452
5283178 26 17977640324517882040
9981440 41 16371307566462310818
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
499.85
7.98
5.41
3.11
4
4.58
0.47
-6.87
-6.15
1.77
4.35
2.23
1.71
0.4
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
972.326
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
297.1
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
107
123
154
83
117
5
106
55
119
85
141
101
35
136
102
23
46
17
44
4
115
37
29
108
47
82
3
137
81
98
99
95
111
39
140
58
34
21
16
90
76
113
93
109
150
132
84
129
105
100
42
92
54
48
146
80
145
147
67
114
10
120
88
20
94
96
148
13
133
62
56
8
57
30
31
151
134
139
64
130
125
15
28
126
91
70
86
68
73
26
138
59
124
143
104
78
142
24
128
40
131
50
153
75
65
122
12
9
27
69
14
87
49
25
79
135
63
103
52
66
72
152
127
110
18
43
60
51
77
112
11
45
149
97
155
116
89
121
6
19
2
53
156
61
22
38
144
36
118
7
41
32
33
71
74
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
26
1 -0.56
11 0.14
12 0.56
13 -0.29
14 -0.29
15 -0.29
16 0.42
18 -0.29
2 -0.68
20 0.14
24 0.06
26 0.66
3 -0.68
35 0.15
36 0.15
37 0.4
38 0.15
4 -0.68
40 0.4
43 0.15
5 -0.65
54 0.4
6 -0.57
60 0.5
8 0.28
9 0.42
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
13.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 26 anion
4 17 19 21 23 hydrophobe
4 18 20 22 24 hydrophobe
6 1 7 8 9 10 12 rings
26
5
4
1
2
2
0
0
1
1