445675
1
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66
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15
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1
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12
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24
54
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66
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23
36
53
34
39
60
24
31
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23
21
31
24
40
2
1
24
6
26
23
41
2
1
25
7
27
28
42
1
1
26
8
24
30
43
1
1
27
9
29
25
44
2
1
28
3
25
32
45
1
1
29
3
20
27
46
1
1
30
4
26
33
47
1
1
31
4
23
5
48
2
1
2
5
10
1
2
3
4
5
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66
-3.5504
-1.5007
1.4515
-3.3971
-2.4738
0.3582
2.9375
-0.2271
4.931
-0.458
-4.3014
-2.7746
-4.632
-4.1441
4.7274
-0.8665
-2.522
-1.8213
3.4544
3.0188
-1.1478
4.0926
-1.6901
-0.6112
2.7687
-1.2257
3.6322
1.3638
2.835
-2.4526
-2.8698
0.8441
-3.181
3.9977
2.2348
-1.6141
2.3367
-0.8578
3.335
-2.0621
-0.0845
2.9864
-1.4992
3.7208
0.644
3.0877
-2.1597
-3.6717
0.8075
1.4741
-3.5494
-2.5317
-0.4281
-0.0951
2.3329
-0.0189
5.3938
1.495
-4.7514
4.7897
1.7057
0.2199
-1.1045
-1.1379
-5.461
-0.6562
1.068
2.5186
1.1331
-1.8145
0.1728
-1.8129
3.5035
-3.6403
2.0003
1.9857
-3.7112
1.5433
0.0023
2.1915
-1.1898
2.0103
1.1379
3.9836
-4.0503
-0.5062
0.6631
-2.6126
-0.6364
-1.5644
3.0827
-2.9002
1.8721
2.5131
0.7557
-2.6864
-0.5171
2.5435
-3.9947
-1.4125
-0.8361
1.4394
-1.984
2.7341
-2.9849
-1.0792
-1.0972
3.936
-3.4807
1.7279
3.0015
0.655
-2.2453
0.0541
3.5802
1.9778
-4.4526
-4.7043
1.0416
-2.2264
4.2503
-3.1622
1.1583
-0.1207
-4.5555
-3.2787
-2.2079
2.5498
3.2098
3.4033
0.3358
1.0581
-1.0356
-2.5689
0.4261
0.6624
-0.2335
2.3767
1.5043
0.2283
0.4068
-1.4527
-1.0808
-2.3718
-1.5942
-0.2361
1.2993
-3.9676
4.0631
-2.5138
-2.0832
-0.1403
2.2449
-0.3863
1.9203
1.3565
0.1508
0.9264
-0.1342
0.0084
0.518
0.0321
0.9504
-1.4227
-0.2632
0.3308
-1.2396
3.2928
-1.9128
3.4247
-1.4858
2.8548
0.5193
-0.4976
1.8158
-1.2178
0.6739
1.5805
-0.9301
1.4317
-1.7754
-2.1132
0.6609
-0.785
1.6366
3.131
1.6542
-0.5922
0.2577
-1.5663
-1.254
-0.0652
-2.7641
3.3928
4.3779
2.6064
-1.9988
-4.0739
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0006CCEB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
51.9884
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
121.878
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10032420 55 16910331274415417161
11285246 1 17045990716047785694
12156800 1 17031565406420439963
14251757 17 18191291698423983940
15210252 30 14437525698078550589
15219462 58 17632577162825059352
17974551 9 17344645729287208898
20764821 26 18186803590817321676
21987440 362 16307908420287456508
3380486 145 18260559947648472568
3493558 16 18343587360806564927
46939830 39 14089303454964773125
57527452 28 17403187387424775180
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
695.58
8.15
5.69
3.5
2.96
2.36
-0.93
2.99
1.1
0.3
1.98
-2.63
-3.07
1.85
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1416.354
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
403.9
Conformer
RMSD
7
2009.12.11
1.4
Diverse Conformer
ID List
6
2012.02.08
1
100
125
2
112
53
15
46
27
92
126
94
84
79
130
105
121
118
131
76
70
3
99
110
17
22
111
63
133
44
106
119
90
28
117
89
14
123
136
96
66
54
135
83
23
45
67
137
72
35
128
20
9
114
69
127
98
120
93
36
4
11
51
13
122
104
33
97
61
75
58
116
107
42
86
113
37
91
10
47
32
25
19
43
39
74
78
40
73
85
115
80
31
65
103
64
52
132
134
24
68
138
38
108
87
55
7
41
18
29
21
60
48
59
57
49
124
16
50
12
62
71
88
101
109
102
82
77
30
56
129
34
8
95
81
26
5
6
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
50
1 1.51
10 -0.55
11 -0.68
12 -0.54
13 -0.77
14 -0.7
15 -0.57
16 -0.77
17 -0.57
18 -0.7
19 -0.57
2 1.51
20 -0.47
21 -0.73
22 -0.49
23 0.3
24 0.28
25 0.28
26 0.28
27 0.28
28 0.28
29 0.58
3 -0.56
30 0.28
31 0.56
32 0.28
33 0.28
34 0.69
35 -0.04
36 0.57
37 -0.14
38 0.06
39 0.62
4 -0.56
5 -0.55
53 0.37
54 0.4
55 0.4
56 0.4
57 0.4
58 0.15
59 0.4
6 -0.68
60 0.37
61 0.15
65 0.5
66 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
13.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
24
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 19 acceptor
1 21 donor
1 22 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 3 25 27 28 29 rings
6 20 22 34 35 37 39 rings
6 4 23 24 26 30 31 rings
39
9
9
0
0
0
0
0
1
6