|
D1
|
Number of atoms
|
27.000
|
33.00
|
31.000
|
...
|
31.000
|
30.000
|
|
D2
|
Relative number of C atoms
|
0.3704
|
0.363
|
0.354
|
...
|
0.3548
|
0.366
|
|
D3
|
Relative number of H atoms
|
0.3704
|
0.424
|
0.419
|
...
|
0.3871
|
0.400
|
|
D4
|
Relative number of O atoms
|
0.0741
|
0.0606
|
0.096
|
...
|
0.096
|
0.066
|
|
D5
|
Relative number of N atoms
|
0.148
|
0.1212
|
0.096
|
...
|
0.129
|
0.133
|
|
D6
|
Relative number of S atoms
|
0.037
|
0.0303
|
0.032
|
...
|
0.032
|
0.0333
|
|
D7
|
Number of single bonds
|
16.000
|
24.000
|
26.000
|
...
|
26.000
|
22.000
|
|
D8
|
Relative number of single bonds
|
0.571
|
0.7059
|
0.8125
|
...
|
0.8125
|
0.709
|
|
D9
|
Relative number of double bonds
|
0.000
|
0.00
|
0.00
|
...
|
0.00
|
0.00
|
|
D10
|
Relative number of triple bonds
|
0.000
|
0.00
|
0.00
|
...
|
0.00
|
0.00
|
|
D11
|
Number of aromatic bonds
|
12.000
|
10.0000
|
6.000
|
...
|
6.000
|
9.000
|
|
D12
|
Relative number of aromatic bonds
|
0.428
|
0.294
|
0.187
|
...
|
0.1875
|
0.290
|
|
D13
|
Relative number of rings
|
0.0741
|
0.0606
|
0.0645
|
...
|
0.064
|
0.066
|
|
D14
|
Relative number of benzene rings
|
0.00
|
0.0303
|
0.00
|
...
|
0.00
|
0.033
|
|
D15
|
Molecular weight
|
250.275
|
278.328
|
267.30
|
...
|
280.30
|
264.301
|
|
D16
|
Relative molecular weight
|
9.269
|
8.434
|
8.622
|
...
|
9.042
|
8.8101
|
|
D17
|
Gravitation index (all bonds)
|
1980.80
|
1916.90
|
1874.9
|
...
|
1960.3
|
1843.00
|
|
D18
|
Gravitation index (all pairs)
|
3794.10
|
4085.10
|
3758.2
|
...
|
4159.3
|
3711.20
|
|
D19
|
Cubic root of Gravitation index (all bonds)
|
12.558
|
12.422
|
12.330
|
...
|
12.515
|
12.260
|
|
D20
|
Cubic root of Gravitation index (all pairs)
|
15.596
|
15.985
|
15.547
|
...
|
16.082
|
15.482
|
|
D21
|
average molecular weight
|
9.270
|
8.440
|
8.620
|
...
|
9.0400
|
8.8100
|
|
D22
|
sum of atomic van der Waals volumes
|
17.880
|
21.080
|
19.590
|
...
|
19.990
|
19.480
|
|
D23
|
sum of atomic Sanderson electronegativities
|
27.790
|
33.560
|
31.780
|
...
|
32.000
|
30.670
|
|
D24
|
sum of atomic polarizabilities
|
18.860
|
22.390
|
20.840
|
...
|
21.080
|
20.630
|
|
D25
|
sum of Kier-Hall electrotopological states
|
46.580
|
46.170
|
43.500
|
...
|
49.830
|
41.830
|
|
D26
|
mean atomic van der Waals volume
|
0.660
|
0.6400
|
0.63000
|
...
|
0.640
|
0.650
|
|
D27
|
mean atomic Sanderson electronegativity
|
1.030
|
1.020
|
1.0300
|
...
|
1.030
|
1.020
|
|
D28
|
mean atomic polarizability
|
0.700
|
0.6800
|
0.67000
|
...
|
0.680
|
0.690
|
|
D29
|
mean electrotopological state
|
2.740
|
2.4300
|
2.4200
|
...
|
2.620
|
2.320
|
|
D30
|
number of non-H atoms
|
17.000
|
19.000
|
18.000
|
...
|
19.000
|
18.000
|
|
…
|
...
|
...
|
...
|
...
|
...
|
...
|
…
|
|
D2005
|
HACA-2/sqrt(TMSA) [Zefirov]
|
0.062
|
0.047
|
0.031
|
...
|
0.034
|
0.0316
|
