46499177
1
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47
48
49
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51
52
53
9
8
8
8
7
7
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
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30
24
15
27
30
20
8
15
35
14
20
41
8
9
31
32
33
34
18
19
12
13
21
13
16
20
17
22
36
15
23
17
37
38
24
39
25
40
42
43
44
45
46
47
27
48
26
26
49
50
28
29
51
30
52
53
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
2
1
1
14
6
15
23
27
48
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
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23
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36
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53
2.4911
0.2244
-3.7864
0.9636
0.9401
-1.2008
3.2786
2.2033
3.591
-1.3747
-0.3031
-0.6557
-1.1982
-1.194
0.0454
0.4158
0.2396
2.8824
4.5882
-0.1155
-2.3395
-0.8286
-2.2393
3.1712
4.8771
4.1685
-3.5329
-4.6304
-5.6217
-5.0595
2.9647
4.1943
2.0194
2.5315
0.6734
-1.7435
1.1148
0.807
2.105
5.1453
-2.0679
-2.8301
-1.8238
-3.1294
-0.5632
-1.862
-0.1859
-2.1464
5.6528
4.3922
-4.7142
-6.621
-5.4142
-1.4132
2.8053
0.84
0.1418
2.8729
0.5044
3.1366
3.5285
1.6603
-3.6143
-1.7454
-4.4978
-2.2381
1.8701
2.5626
-2.6289
-4.0051
0.7887
1.1673
-0.2794
-4.1181
-5.9751
2.6422
-0.5759
-0.1972
-1.0689
2.161
2.9184
2.0041
0.7532
3.4267
3.7062
4.607
3.2996
2.7006
-1.5734
-2.264
-4.6794
1.1578
1.8363
0.0662
-3.2984
-4.73
-4.7102
-6.3037
-6.2638
-6.5243
3.7235
-0.5812
-2.1315
3.995
2.2285
-0.2462
2.27
-2.2804
0.4386
-1.3167
-0.0788
-0.5471
0.6796
-0.3309
0.6638
0.3419
-0.752
-0.4632
0.1975
-0.6077
-1.0886
-1.5571
-1.4126
1.4907
-0.1778
-0.9074
1.3647
-0.3276
-0.2615
1.476
-0.1924
0.6346
0.2447
0.5826
1.0118
0.9055
1.6909
0.477
-0.277
-1.3513
0.8865
0.8615
-2.3051
-2.0487
2.1539
-0.8283
-0.2546
1.9012
2.1119
0.8913
0.6824
-0.5451
-1.0246
-0.3478
-0.8483
0.6228
0.5291
1.3556
1.1112
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2010.07.16
02C5856900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
73.3953
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.599
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 18265878302270986914
11112662 9 18336539418057837899
11513181 2 18130509737894735326
11719270 70 18410577271783036725
11756154 5 18119522134264076338
12160290 23 18051937537472705502
12788726 201 17841127146618848823
13692114 37 18340496668350214719
14178342 30 17979337987630197896
150020 26 17618757194927422538
15815584 197 17330813744113957310
16728300 4 17246372415284526010
17818456 19 18122628528983651647
20028762 73 18272080592050546127
21344244 78 17331952232379936891
22956985 138 17687467866801597419
23559900 14 17253435604839969573
345986 75 17398931160549051970
45266715 3 17827342291113461701
79837 15 18341055224150769443
9896288 288 17909827975076743976
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
582.54
8.85
7.46
1.53
1.83
10.03
0
-8.32
4.41
4.82
-1.02
-0.49
0.27
-0.37
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1252.839
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
320.7
Conformer
RMSD
7
2010.07.16
1.2
Diverse Conformer
ID List
6
2012.02.08
1
89
52
23
97
75
102
81
57
127
121
55
56
34
66
15
117
124
122
62
18
113
48
112
114
109
78
50
69
118
134
115
64
87
5
76
30
132
22
130
60
111
49
104
126
19
94
119
110
86
82
24
133
54
93
79
59
95
125
9
16
29
45
92
84
65
58
100
106
11
101
90
107
42
88
37
116
8
63
80
40
73
108
77
74
20
129
103
33
85
105
4
71
31
83
7
6
96
25
39
131
61
70
3
128
72
46
120
51
2
28
38
68
67
35
47
10
123
99
53
41
14
98
27
91
32
44
36
26
21
17
13
12
43
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
43
1 -0.19
10 -0.14
11 0.09
12 -0.14
13 -0.15
14 0.12
15 0.62
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 0.14
22 0.14
23 -0.11
24 0.19
25 -0.15
26 -0.15
27 0.09
28 -0.15
29 -0.15
3 -0.28
30 -0.01
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
48 0.15
49 0.15
5 -0.73
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.54
7 0.14
8 0.3
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
9
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
5 3 27 28 29 30 rings
6 10 11 12 13 16 17 rings
6 9 18 19 24 25 26 rings
30
0
0
0
1
1
0
0
1
10