443210
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
61
62
15
15
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
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
2
2
2
2
3
3
4
4
5
5
6
7
7
8
8
9
9
10
11
11
13
14
15
18
19
19
19
20
20
20
21
21
21
22
22
23
23
23
24
25
25
25
26
26
27
27
28
28
29
30
30
31
31
32
32
34
34
36
36
36
6
12
13
16
10
12
15
17
22
24
28
29
21
51
29
25
52
26
53
27
55
30
31
57
61
33
62
35
24
32
33
33
35
56
22
23
37
30
38
24
39
40
41
26
27
42
28
43
29
44
31
45
46
47
48
49
50
34
54
35
36
58
59
60
1
1
1
2
1
1
1
2
1
1
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
2
1
1
1
1
1
1
21
5
23
22
37
2
1
22
3
21
30
38
1
1
24
3
19
23
41
1
1
25
7
26
27
42
1
1
26
8
25
28
43
1
1
27
9
29
25
44
2
1
28
4
26
31
45
1
1
29
4
27
6
46
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
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
-2.3963
-0.1944
3.3341
-1.4902
3.9749
-2.6817
-5.3008
-3.3931
-4.8914
1.2251
-0.3713
-0.9048
-3.3357
4.7606
-1.0363
-2.5895
-0.1191
1.8135
3.1478
3.2838
2.7627
2.6613
2.8178
3.5701
-4.2265
-3.046
-3.8381
-1.7721
-2.5318
1.223
-0.5483
2.073
3.8019
1.5798
2.2169
0.4212
1.9378
3.1817
3.3247
1.8003
4.6488
-4.602
-2.8956
-3.7218
-1.8835
-2.2229
0.6959
0.6881
-0.6674
0.3524
3.9233
-5.0011
-3.5051
1.6085
-4.6117
3.7393
0.4185
-0.4203
0.0772
0.7017
-3.4262
-1.2341
-1.8806
-3.6742
-1.4791
0.7635
-1.5226
-0.4092
2.1278
3.8946
-0.6282
-3.2587
2.9764
-2.2465
-2.8657
2.3894
-4.2748
-1.997
-4.5666
3.0965
0.7539
2.7296
-1.2582
-2.1663
0.1242
-0.1172
1.6857
2.6398
0.2634
2.085
-0.1732
-2.4172
2.9415
0.3646
1.9812
1.0834
2.3893
0.6458
-1.3763
-3.1198
0.8651
0.4846
-0.0065
1.7164
2.8096
0.2241
2.0591
-1.1126
-2.9242
-1.4906
3.9634
2.5038
-2.4342
2.0957
3.7618
-0.5834
-1.5247
3.6175
3.5154
1.3351
-0.3563
0.6211
-3.8027
-3.7049
-1.4706
-0.7015
0.4551
0.8086
3.4485
-0.8724
1.626
0.4046
0.8435
-0.0459
2.0517
-0.9656
-0.5962
0.1997
0.5423
-2.9548
-1.9058
-3.259
-0.2183
-1.5218
2.7455
1.528
2.1377
0.8392
0.7929
0.9855
1.1916
0.334
0.5264
1.094
0.6475
-1.0073
-0.4592
-2.0234
-2.3395
-2.8608
3.4543
1.6708
2.7641
1.9435
1.0018
-0.2365
2.0581
2.2823
-0.7574
0.9983
1.9084
0.874
0.2754
0.213
3.7831
2.5504
-0.5522
-0.7895
1.0958
-1.7141
2.2281
-2.7406
-2.5916
-3.9189
-0.8717
1.3153
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006C34A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
46.4061
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
111.712
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10032420 55 17980483686951484476
11513181 2 18201718436253124126
12539773 59 18049144868196135462
12788726 201 17761515967922645871
13009979 54 18048287206609456610
13965767 371 18333733498637769412
150020 26 17695637255570683667
15274700 34 18115018603556369421
15297060 5 18131082523460232306
15420108 30 18335412436257222600
19319366 153 17825675713813488275
20511986 3 18335701680218329253
23559900 14 17909278983407968049
3493558 16 16688784659707674753
35225 105 17846206778595878684
474144 1 18260272961974954689
50150288 127 16459735999199915229
5776283 40 18126879078139100022
5951187 136 16055746530598714881
6287921 2 18339644434267744398
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
644.69
8.32
5.55
3.02
3.64
2.8
-0.74
-4.11
4.14
0.89
-1.56
-1.98
-0.18
-4.38
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1313.069
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
374.2
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
98
84
103
96
119
106
12
25
94
62
9
122
125
123
5
95
67
22
115
2
118
110
124
10
77
101
105
59
88
3
75
47
51
111
49
72
45
19
120
90
102
86
126
128
74
63
60
52
46
71
55
11
50
117
112
64
87
42
38
85
100
61
92
7
80
20
27
129
44
104
99
82
66
83
32
91
89
116
31
28
130
109
108
43
131
97
18
107
114
16
36
93
73
78
127
48
54
81
65
79
113
33
69
58
40
21
121
34
68
57
4
15
23
76
8
29
35
37
39
14
53
13
6
41
56
70
30
26
17
24
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
44
1 1.51
10 -0.55
11 -0.68
12 -0.54
13 -0.77
14 -0.57
15 -0.77
16 -0.7
17 -0.7
18 -0.57
19 -0.47
2 1.51
20 -0.49
21 0.28
22 0.28
24 0.58
25 0.28
26 0.28
27 0.28
28 0.28
29 0.56
3 -0.56
30 0.28
31 0.28
32 -0.04
33 0.69
34 -0.12
35 0.62
36 0.14
4 -0.56
5 -0.68
51 0.4
52 0.4
53 0.4
54 0.15
55 0.4
56 0.37
57 0.4
6 -0.55
61 0.5
62 0.5
7 -0.68
8 -0.68
9 -0.68
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
22
1 11 acceptor
1 11 donor
1 13 acceptor
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 20 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 3 21 22 23 24 rings
6 19 20 32 33 34 35 rings
6 4 25 26 27 28 29 rings
36
8
8
0
0
0
0
0
1
3