1105
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
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
6
6
6
6
6
6
6
6
6
6
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
3
3
3
4
4
4
5
5
5
6
6
6
7
7
8
8
9
10
11
11
11
12
12
12
13
13
13
14
14
14
15
16
17
17
17
18
18
18
19
19
19
20
20
20
21
21
21
22
22
22
23
23
24
24
25
25
26
26
27
27
27
28
28
28
29
29
29
30
30
30
5
7
31
32
6
8
33
34
4
9
35
36
10
37
38
15
39
40
16
41
42
9
19
10
20
43
44
13
15
21
14
16
22
17
45
46
18
47
48
49
50
23
51
52
24
53
54
55
56
57
58
59
60
61
62
63
64
65
66
25
67
26
68
27
28
29
30
69
70
71
72
73
74
75
76
77
78
79
80
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
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
1
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
1
19
9
3
43
3
1
8
2
20
10
4
44
3
1
11
13
21
15
5
49
3
1
12
14
22
16
6
50
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
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
-0.8176
4.2258
2.7689
3.8733
-1.0233
3.0252
0.4664
3.9027
1.4572
4.111
-2.5216
1.7951
-3.8697
0.6287
-2.3208
1.9246
-4.5737
1.0259
0.6041
3.409
-1.3704
2.8312
-4.8302
-0.1556
-4.3713
-0.5325
-3.4608
-4.7478
0.2766
-1.7307
-0.8195
-1.6572
4.979
4.7022
3.0586
2.6815
4.8079
3.6359
-0.1667
-1.0773
2.605
3.3597
1.3156
4.4932
-4.5052
-3.753
0.1172
-0.1069
-3.1848
1.1593
-5.5426
-4.003
1.5898
1.7063
0.8386
1.3738
-0.3363
3.3759
2.3983
4.0663
-1.3013
-0.3959
-1.5319
2.3465
3.5979
3.3559
-5.4864
-0.7668
-2.5629
-3.968
-3.1213
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-0.1305
1.3389
0.2333
-1.4231
-2.2972
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-1.2475
-1.0435
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-2.671
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-1.1048
-1.5075
-0.2413
-0.6808
-2.6111
1.2316
-2.7052
2.0692
-2.7906
-0.0923
-1.3481
3.1989
-2.0392
-2.9231
-2.2474
1.9689
-0.7907
4.0024
0.3645
4.2705
1.3277
0.7758
3.7532
5.0847
-0.5416
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0.9976
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-3.3814
-2.0033
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0.4052
0.3182
-3.416
-3.125
2.4886
1.423
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-0.5798
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2.7609
3.8937
-3.0518
-1.7543
-2.0752
-3.2964
-3.0086
-3.598
-2.9682
-2.2342
-1.2539
2.5133
1.3384
2.6943
-1.4027
4.4181
1.5023
2.2875
0.9841
1.74
0.8735
0.0505
2.7981
3.6298
4.4597
5.9741
5.4189
4.4901
-1.6189
1.6688
-2.8236
-2.2426
-1.0942
2.6209
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0.2605
-2.109
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0.9744
2.3522
1.653
1.8714
-0.3454
2.1379
1.7353
0.9119
-3.5787
0.1442
1.8753
3.1607
0.3631
0.4437
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0.5527
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2.0892
1.6497
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-0.4972
-1.9288
2.7419
3.6261
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-0.5742
1.1075
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2.7477
1.3737
-0.9634
1.5395
2.2312
2.3739
0.0841
1.4187
-3.2346
-4.2977
-4.1402
-0.8806
0.5553
0.703
2.6974
1.389
2.3069
3.9785
3.6137
2.5305
-0.255
1.2441
-0.0501
0.6957
1.531
-1.5368
-2.1731
-2.0381
-2.3277
-1.7576
-2.8176
-1.7769
-0.3423
-1.8437
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000045100000005
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
26.3605
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.877
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11244481 83 18193001645052673706
12156800 1 18120656833941255260
12422481 6 17773010138494681154
12539745 222 17840900411913527782
12788726 201 18188221900782640278
15721738 202 16154007845069648763
17921350 177 18268992166476805393
20600515 1 18337117778195869093
21860390 5 18048589610396577144
3493558 16 17615123283059624067
35225 105 18197216936858985830
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
617.39
8.75
5.76
3.75
4.83
8.14
0.7
-5.27
-2.23
2.4
0.99
-3.12
-0.46
2.51
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1176.673
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
375.2
Conformer
RMSD
7
2009.12.11
1.8
Diverse Conformer
ID List
6
2012.02.08
5
67
108
149
90
26
82
64
79
25
88
13
122
78
1
115
143
6
15
86
95
20
68
114
29
89
74
132
47
71
73
141
11
112
133
144
3
40
23
147
35
50
41
84
45
135
116
10
101
94
126
60
17
104
113
30
120
12
85
140
63
137
98
150
2
91
131
49
106
146
121
138
107
34
38
31
54
119
72
58
32
70
77
127
55
148
81
109
66
36
61
46
123
83
134
96
117
69
142
130
14
9
110
136
139
87
19
44
99
62
97
100
27
92
39
125
105
57
22
93
75
24
52
16
129
33
4
111
145
65
21
51
102
18
42
59
43
103
124
76
118
128
56
7
48
80
8
53
28
37
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
36
1 0.14
10 -0.29
11 -0.28
12 -0.28
13 0.14
14 0.14
15 -0.29
16 -0.29
17 0.14
18 0.14
19 0.14
2 0.14
20 0.14
21 0.14
22 0.14
23 -0.29
24 -0.29
25 -0.28
26 -0.28
27 0.14
28 0.14
29 0.14
3 0.14
30 0.14
4 0.14
43 0.15
44 0.15
49 0.15
5 0.14
50 0.15
6 0.14
67 0.15
68 0.15
7 -0.28
8 -0.28
9 -0.29
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
15
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 19 hydrophobe
1 20 hydrophobe
1 21 hydrophobe
1 22 hydrophobe
3 25 27 28 hydrophobe
3 26 29 30 hydrophobe
4 1 5 7 15 hydrophobe
4 11 13 17 23 hydrophobe
4 12 14 18 24 hydrophobe
4 2 6 8 16 hydrophobe
4 3 4 9 10 hydrophobe
30
0
0
0
4
0
4
0
1
1