4450949
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
8
8
7
7
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
2
3
3
4
4
4
5
5
5
6
7
8
8
9
9
10
10
11
12
12
13
15
15
15
16
16
17
17
7
14
14
6
13
14
15
26
6
8
10
7
9
11
18
11
19
12
20
21
13
22
23
16
24
25
17
27
28
29
1
1
2
1
2
1
1
1
2
1
1
1
2
2
1
1
1
2
1
1
1
1
1
1
1
1
2
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
22
23
24
25
26
27
28
29
-0.6267
-1.5158
0.8554
-2.8897
2.6423
1.3619
0.6187
3.1396
1.1129
3.3908
2.3749
2.8716
1.61
-1.6767
-4.1553
-4.4578
-4.6563
4.1264
0.5155
4.3831
2.7626
3.4367
1.1525
-4.9219
-4.1116
-2.8894
-4.5351
-4.8804
-4.5981
-0.9278
-0.651
1.3655
-0.7016
0.0677
0.178
-0.9863
-1.1879
-2.2348
1.2395
-2.3362
2.4645
2.4726
-0.7482
-0.5255
0.9329
1.5786
-1.2783
-3.1309
1.2039
-3.3046
3.3803
3.4008
-1.0281
-1.0041
-0.7833
1.4943
2.6397
1.0661
-1.0419
1.0886
-0.6913
-0.7801
0.2732
-0.3084
-0.4815
0.6613
-0.0958
0.4477
0.4764
0.0541
-0.5054
-0.1243
-0.1066
-0.0104
1.1443
1.1101
-0.2414
0.8917
0.7774
0.1819
-0.8318
-0.7042
0.8776
-1.7925
-0.9382
1.1488
2.0981
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0043EA8500000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
43.3386
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.477
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10382601 240 18114733919627029040
10465860 228 18411420617726499796
10980938 120 18335696174043011574
11640471 11 18060144270813624905
12633257 1 17749657571644476080
12644460 14 18114174242448925080
14289901 80 18339360876796177059
14790565 3 18118128189400762484
15442244 35 18267303132027847817
15475509 8 18271541818884960132
1601671 61 18340772537908969894
16945 1 18191005989205462518
17492 89 18413108368640469943
18186145 218 18409168771185327463
20157964 124 18410004413366028397
20233049 118 17561360681896460352
20715895 44 17767689361263432457
20739085 24 18260265248646519700
21503847 285 18341055124812783050
21524375 3 18126568065854577558
21665062 11 18336834112701292001
22854114 111 18410292527602536085
23557571 272 14404893718275179415
23598291 2 18200860859821583679
2748010 2 18049412917721561646
2838139 119 15768345388489506328
474 4 18335982060061956897
49207404 50 18115320006442615123
5104073 3 18408604760443459067
54173680 148 17256515328462405626
633830 44 18341615979080640388
7364860 26 18411981360372842086
7832392 63 18341326786047769814
8272917 22 18410858754399992798
84936 182 18128812126164063048
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
328.15
8.04
2.69
0.93
11.19
0.66
-0.08
2.81
-1.94
-2.33
-0.04
0.34
0.03
-0.88
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
702.088
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
179
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
54
104
107
30
91
60
87
37
48
79
82
117
31
77
112
129
100
95
96
102
51
56
127
46
93
92
123
68
84
75
67
22
12
88
55
97
128
29
115
105
64
16
83
70
109
58
80
89
42
57
43
36
76
25
53
126
135
62
44
59
120
106
19
21
94
18
40
72
108
119
71
65
110
69
124
113
34
52
32
116
90
14
45
118
27
13
111
74
35
73
63
24
114
86
122
66
49
85
47
50
133
130
15
41
4
132
121
61
7
10
136
99
26
101
2
98
23
134
103
20
6
81
28
3
131
39
138
5
125
9
137
17
8
78
33
38
11
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
26
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 0.16
14 0.78
15 0.44
16 -0.29
17 -0.3
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.62
4 -0.73
6 0.31
7 0.08
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
6 3 5 6 10 12 13 rings
6 5 6 7 8 9 11 rings
17
0
0
0
0
0
0
0
1
2