4477583
1
2
3
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5
6
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11
12
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25
26
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29
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31
32
33
34
35
36
37
38
39
40
41
42
43
44
35
8
8
7
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
2
3
4
4
4
5
5
5
6
7
7
7
7
8
8
8
9
9
9
10
10
11
11
11
13
14
14
15
16
16
17
17
18
18
19
20
20
21
21
21
22
22
22
15
12
13
10
13
33
6
12
34
20
8
9
23
24
10
25
26
11
27
28
29
30
12
31
32
14
15
16
17
18
35
19
36
19
37
38
21
22
39
40
41
42
43
44
1
2
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
1
1
1
1
1
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
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23
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25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
-1.3194
3.1295
-2.4839
-1.474
3.1506
2.7009
1.4918
0.5481
2.8904
-0.8521
3.847
3.3382
-2.2511
-2.8023
-2.4849
-3.6634
-3.0287
-4.207
-3.8896
2.5318
2.8007
2.0274
1.0789
1.5587
0.4852
0.9611
2.815
3.3097
-1.4806
-0.8103
4.002
4.8243
-1.3207
3.3639
-3.9253
-2.7929
-4.8784
-4.3131
3.8624
2.5397
2.1978
1.079
1.8724
2.759
-1.371
0.1271
1.6243
2.1897
-0.589
-1.8217
2.5364
3.1646
2.3242
3.4023
1.6659
0.3301
1.3874
0.1525
-1.1199
0.2959
-2.249
-0.8332
-2.1056
-2.6695
-2.3953
-4.0464
1.5775
3.1837
2.5095
4.1213
1.7213
3.2921
3.8645
4.0863
2.3236
1.509
1.908
-0.3796
1.2802
-3.2487
-0.7216
-2.9845
-2.1776
-3.2683
-1.5485
-4.2267
-4.1374
-4.793
1.9684
-2.3179
1.8143
-0.1961
-0.1095
-0.4288
-0.215
0.8154
0.3728
0.2591
-0.6203
-1.1236
0.6319
0.0169
0.4921
-1.0712
-0.1206
-1.6839
-1.2087
0.5399
2.0001
0.1846
-0.5463
-1.0977
1.6934
1.1567
1.2853
0.6735
1.028
-0.5953
-1.4834
-0.1497
-1.1602
0.8584
-1.4513
0.2352
-2.5302
-1.6858
2.1445
2.6046
2.3384
0.6981
-0.8939
0.5051
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0044528F00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
44.4605
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.601
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 17396175377259222153
114674 6 18054221313186125016
12553582 1 18338807723135266840
12596599 1 17630914679626509164
13122387 1 18338238146131768634
13761468 95 16313040833165469614
14251757 17 18189593056497351541
19026451 147 18264467594471920539
19930381 70 18338513140208869707
21315764 21 17023741182914024575
238 59 18263927816119807466
4283 87 17985536995231303903
463206 1 18409730676912907371
7471813 234 18265316353472238874
9795274 37 18333449845944081466
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
432.01
8.18
4.87
1.76
1.23
0.67
0.11
2.32
-3.52
-3.08
1.35
0.15
0.5
-1.36
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
851.895
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
260.7
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
55
95
89
22
116
108
42
115
34
28
59
100
21
17
103
81
54
5
14
85
107
110
96
76
6
47
44
111
31
86
29
67
49
37
70
36
97
60
12
72
84
30
32
71
74
43
109
10
41
106
57
18
33
101
102
112
39
105
7
25
40
3
58
16
78
2
45
27
35
64
99
9
82
48
75
53
4
20
118
38
104
80
73
69
24
91
13
50
11
68
23
83
66
79
15
63
98
62
93
87
117
8
61
26
56
113
51
114
90
88
46
19
52
92
65
77
94
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
25
1 -0.11
10 0.3
11 0.06
12 0.57
13 0.54
14 0.09
15 0.11
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.33
21 0.06
22 0.06
3 -0.57
33 0.37
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.73
5 -0.37
6 -0.51
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
4 7 8 9 11 hydrophobe
6 14 15 16 17 18 19 rings
22
0
0
0
0
0
0
0
1
4