p, p' - DDT
  SciTegic01131010503D

 19 20  0  0  0  0            999 V2000
    3.0757   -0.2822    0.2969 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.9171   -0.7902    1.2836 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.1898   -0.2651    1.4745 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.6401    0.7744    0.6704 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.8160    1.2824   -0.3255 C   0  0  0  0  0  0  0  0  0  5  0  0
    7.2214    1.4300    0.9049 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    3.5444    0.7528   -0.5115 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.6536   -0.8786    0.0520 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.5364    0.2042    0.2086 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.8163    1.4662    0.7284 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.1844    2.4207    0.8685 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.4859    2.1215    0.4880 C   0  0  0  0  0  0  0  0  0 12  0  0
   -1.7802    0.8669   -0.0302 C   0  0  0  0  0  0  0  0  0 13  0  0
   -2.7339    3.3041    0.6590 Cl  0  0  0  0  0  0  0  0  0 14  0  0
   -0.7736   -0.0817   -0.1660 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.3390   -2.1872    0.9080 C   0  0  0  0  0  0  0  0  0 16  0  0
    1.2907   -1.7920    2.6352 Cl  0  0  0  0  0  0  0  0  0 17  0  0
    2.5724   -3.4279    0.6112 Cl  0  0  0  0  0  0  0  0  0 18  0  0
   -0.2130   -2.9204    0.4663 Cl  0  0  0  0  0  0  0  0  0 19  0  0
 16 19  1  0
 16 18  1  0
 16 17  1  0
  8 16  1  0
 15 13  4  0
  9 15  4  0
 12 14  1  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  1  0
  1  8  1  0
  7  5  4  0
  1  7  4  0
  4  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
p, p' - DDT

> <CAS>
000050-29-3

> <Log BCF>
0

> <Log_inv_Tox>
6.35

> <GHLI>
2.764

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
3.85

> <nBM>
12

> <nX>
5

> <MAXDP>
2.002

> <nHDon>
0

> <PBT Index>
3.85

> <PBT Index Pred>
4.24

> <AD Eq_1>
0.058

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
benzo a pyrene
  SciTegic01131010503D

 20 24  0  0  0  0            999 V2000
   -3.4860   -0.7101    1.7973 C   0  0  0  0  0  0  0  0  0  1  0  0
   -3.9578   -0.2258    3.0119 C   0  0  0  0  0  0  0  0  0  2  0  0
   -3.4770    0.9783    3.5143 C   0  0  0  0  0  0  0  0  0  3  0  0
   -2.5246    1.6978    2.8023 C   0  0  0  0  0  0  0  0  0  4  0  0
   -2.0528    1.2134    1.5878 C   0  0  0  0  0  0  0  0  0  5  0  0
   -3.9489    1.4626    4.7287 C   0  0  0  0  0  0  0  0  0  6  0  0
   -4.9016    0.7428    5.4409 C   0  0  0  0  0  0  0  0  0  7  0  0
   -5.3825   -0.4611    4.9388 C   0  0  0  0  0  0  0  0  0  8  0  0
   -4.9107   -0.9454    3.7244 C   0  0  0  0  0  0  0  0  0  9  0  0
   -5.3916   -2.1491    3.2224 C   0  0  0  0  0  0  0  0  0 10  0  0
   -4.9198   -2.6335    2.0079 C   0  0  0  0  0  0  0  0  0 11  0  0
   -3.9673   -1.9142    1.2956 C   0  0  0  0  0  0  0  0  0 12  0  0
   -3.4962   -2.3994    0.0816 C   0  0  0  0  0  0  0  0  0 13  0  0
   -2.5438   -1.6802   -0.6307 C   0  0  0  0  0  0  0  0  0 14  0  0
   -2.0619   -0.4756   -0.1294 C   0  0  0  0  0  0  0  0  0 15  0  0
   -1.1092    0.2422   -0.8435 C   0  0  0  0  0  0  0  0  0 16  0  0
   -0.6386   -0.2438   -2.0580 C   0  0  0  0  0  0  0  0  0 17  0  0
   -1.1206   -1.4480   -2.5586 C   0  0  0  0  0  0  0  0  0 18  0  0
   -2.0732   -2.1662   -1.8450 C   0  0  0  0  0  0  0  0  0 19  0  0
   -2.5332    0.0095    1.0850 C   0  0  0  0  0  0  0  0  0 20  0  0
 20 15  4  0
 20  5  4  0
  1 20  4  0
 19 18  4  0
 14 19  4  0
 17 18  4  0
 16 17  4  0
 15 16  4  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
 12 11  4  0
  1 12  4  0
 10 11  4  0
  9 10  4  0
  9  8  4  0
  2  9  4  0
  7  8  4  0
  6  7  4  0
  3  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzo a pyrene

> <CAS>
000050-32-8

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
24

> <nX>
0

> <MAXDP>
0.309

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.7

> <AD Eq_1>
0.127**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
dibenz(a,h)anthracene
  SciTegic01131010503D

 22 26  0  0  0  0            999 V2000
    0.0323   -0.4609    0.1092 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9494   -0.1249   -0.8808 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.3124   -0.2351   -0.6310 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.7575   -0.6813    0.6089 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.8404   -1.0170    1.5980 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.1203   -0.7919    0.8598 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.0384   -0.4564   -0.1287 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.5937   -0.0103   -1.3682 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.2309    0.1003   -1.6194 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.5027    0.3209   -2.1193 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.8601    0.4306   -2.3678 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.7772    0.0946   -1.3778 C   0  0  0  0  0  0  0  0  0 12  0  0
   -3.1403    0.2048   -1.6276 C   0  0  0  0  0  0  0  0  0 13  0  0
   -3.5854    0.6510   -2.8675 C   0  0  0  0  0  0  0  0  0 14  0  0
   -2.6682    0.9867   -3.8566 C   0  0  0  0  0  0  0  0  0 15  0  0
   -4.9481    0.7616   -3.1185 C   0  0  0  0  0  0  0  0  0 16  0  0
   -5.8662    0.4261   -2.1299 C   0  0  0  0  0  0  0  0  0 17  0  0
   -5.4216   -0.0200   -0.8904 C   0  0  0  0  0  0  0  0  0 18  0  0
   -4.0588   -0.1306   -0.6392 C   0  0  0  0  0  0  0  0  0 19  0  0
   -1.3053    0.8765   -3.6067 C   0  0  0  0  0  0  0  0  0 20  0  0
    0.4775   -0.9068    1.3481 C   0  0  0  0  0  0  0  0  0 21  0  0
   -1.3306   -0.3512   -0.1393 C   0  0  0  0  0  0  0  0  0 22  0  0
 22 12  4  0
  1 22  4  0
 21  5  4  0
  1 21  4  0
 20 15  4  0
 11 20  4  0
 19 18  4  0
 13 19  4  0
 17 18  4  0
 16 17  4  0
 14 16  4  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  2 10  4  0
  9  8  4  0
  3  9  4  0
  7  8  4  0
  6  7  4  0
  4  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
dibenz(a,h)anthracene

> <CAS>
000053-70-3

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
26

> <nX>
0

> <MAXDP>
0.333

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
4.13

> <AD Eq_1>
0.15**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
benzamide
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    1.3404   -1.9411    0.0614 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.6789   -0.7746    0.2899 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.0049   -0.4817    0.6125 N   0  0  0  0  0  0  0  0  0  3  0  0
    0.6910    0.2979    0.2224 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.0719    1.6100    0.4794 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.1310    2.6315    0.4151 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.1901    2.3404    0.0937 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.5705    1.0279   -0.1633 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.6298    0.0063   -0.0990 C   0  0  0  0  0  0  0  0  0  9  0  0
  9  8  4  0
  4  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
benzamide

> <CAS>
000055-21-0

> <Log BCF>
0

> <Log_inv_Tox>
2.26

> <GHLI>
-1.515

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.09

> <nBM>
7

> <nX>
0

> <MAXDP>
3.423

> <nHDon>
2

> <PBT Index>
-1.09

> <PBT Index Pred>
-0.97

> <AD Eq_1>
0.044

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
methane, tetrachloro-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
    0.0011   -0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.7681   -0.0021   -0.0005 Cl  0  0  0  0  0  0  0  0  0  2  0  0
   -0.5864    1.6660   -0.0006 Cl  0  0  0  0  0  0  0  0  0  3  0  0
   -0.5882   -0.8323    1.4433 Cl  0  0  0  0  0  0  0  0  0  4  0  0
   -0.5890   -0.8336   -1.4422 Cl  0  0  0  0  0  0  0  0  0  5  0  0
  1  5  1  0
  1  4  1  0
  1  3  1  0
  1  2  1  0
M  END
> <Name>
methane, tetrachloro-

> <CAS>
000056-23-5

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
4

> <MAXDP>
0.715

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
1.1

> <AD Eq_1>
0.04

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
parathion
  SciTegic01131010503D

 18 18  0  0  0  0            999 V2000
    3.2116   -1.7638    4.5260 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.9006   -0.9207    3.4394 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.9719   -1.6837    2.2125 O   0  0  0  0  0  0  0  0  0  3  0  0
    4.6576   -0.8440    1.0785 P   0  0  0  0  0  0  0  0  0  4  0  0
    4.7105   -1.7277   -0.3869 S   0  0  0  0  0  0  0  0  0  5  0  0
    6.1375   -0.4810    1.4651 O   0  0  0  0  0  0  0  0  0  6  0  0
    7.0638   -1.5958    1.3063 C   0  0  0  0  0  0  0  0  0  7  0  0
    6.8351   -2.7330    2.3251 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.8765    0.5104    0.8673 O   0  0  0  0  0  0  0  0  0  9  0  0
    2.5130    0.3872    0.4710 C   0  0  0  0  0  0  0  0  0 10  0  0
    1.9006   -0.8502    0.2927 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.5670   -0.9276   -0.0906 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.1647    0.2356   -0.2979 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.4409    1.4740   -0.1204 C   0  0  0  0  0  0  0  0  0 14  0  0
    1.7750    1.5474    0.2631 C   0  0  0  0  0  0  0  0  0 15  0  0
   -1.5068    0.1603   -0.6836 N   0  0  0  0  0  0  0  0  0 16  0  0
   -1.8665    1.2751   -0.7839 O   0  0  0  0  0  0  0  0  0 17  0  0
   -1.7477   -0.9882   -0.7557 O   0  0  0  0  0  0  0  0  0 18  0  0
 16 18  2  0
 16 17  2  0
 13 16  1  0
 15 10  4  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  1  0
  4  9  1  0
  7  8  1  0
  6  7  1  0
  4  6  1  0
  4  5  2  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
parathion

> <CAS>
000056-38-2

> <Log BCF>
0

> <Log_inv_Tox>
4.69

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.53

> <nBM>
9

> <nX>
0

> <MAXDP>
3.504

> <nHDon>
0

> <PBT Index>
0.53

> <PBT Index Pred>
0.23

> <AD Eq_1>
0.022

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benz a anthracene
  SciTegic01131010503D

 18 21  0  0  0  0            999 V2000
    0.4371    1.0786   -0.4812 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.1898   -0.2850   -0.5984 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.2322   -1.1942   -0.4600 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.5215   -0.7393   -0.2045 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.7681    0.6237   -0.0874 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.5646   -1.6476   -0.0660 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.3190   -3.0110   -0.1829 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.0303   -3.4660   -0.4383 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.9870   -2.5577   -0.5768 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.0993   -0.7381   -0.8538 C   0  0  0  0  0  0  0  0  0 10  0  0
   -2.1404    0.1721   -0.9918 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.8928    1.5356   -0.8746 C   0  0  0  0  0  0  0  0  0 12  0  0
   -2.9343    2.4458   -1.0127 C   0  0  0  0  0  0  0  0  0 13  0  0
   -4.2236    1.9923   -1.2681 C   0  0  0  0  0  0  0  0  0 14  0  0
   -4.4710    0.6291   -1.3854 C   0  0  0  0  0  0  0  0  0 15  0  0
   -3.4294   -0.2813   -1.2472 C   0  0  0  0  0  0  0  0  0 16  0  0
    1.7258    1.5327   -0.2258 C   0  0  0  0  0  0  0  0  0 17  0  0
   -0.6040    1.9889   -0.6192 C   0  0  0  0  0  0  0  0  0 18  0  0
 18 12  4  0
  1 18  4  0
 17  5  4  0
  1 17  4  0
 16 15  4  0
 11 16  4  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  2 10  4  0
  9  8  4  0
  3  9  4  0
  7  8  4  0
  6  7  4  0
  4  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benz a anthracene

> <CAS>
000056-55-3

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
21

> <nX>
0

> <MAXDP>
0.299

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.06

> <AD Eq_1>
0.096**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
chlordane
  SciTegic01131010503D

 18 20  0  0  0  0            999 V2000
    1.8325    3.8490   -1.0475 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    0.2241    4.3838   -0.5471 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.1652    3.4885    0.7205 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0325    2.4682    0.0172 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.4882    2.3629   -1.3597 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.7433    3.8483   -1.6876 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.3893    4.3653   -1.3293 Cl  0  0  0  0  0  0  0  0  0  7  0  0
   -1.1285    1.0062   -1.7926 C   0  0  1  0  0  0  0  0  0  8  0  0
   -1.2541    0.7522   -3.5346 Cl  0  0  0  0  0  0  0  0  0  9  0  0
   -0.2117    0.0103   -1.0919 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.3955    0.0872    0.2204 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.4119   -0.8539    1.4213 Cl  0  0  0  0  0  0  0  0  0 12  0  0
   -1.4632    1.0720    0.4585 C   0  0  1  0  0  0  0  0  0 13  0  0
   -2.2781    0.9795    2.0213 Cl  0  0  0  0  0  0  0  0  0 14  0  0
   -2.3450    0.8111   -0.8436 C   0  0  0  0  0  0  0  0  0 15  0  0
   -3.6916    1.9212   -1.0642 Cl  0  0  0  0  0  0  0  0  0 16  0  0
   -2.9628   -0.8416   -0.9037 Cl  0  0  0  0  0  0  0  0  0 17  0  0
    0.9067   -1.0403   -1.8823 Cl  0  0  0  0  0  0  0  0  0 18  0  0
 10 18  1  0
 15 17  1  0
 15 16  1  0
 15  8  1  0
 13 15  1  0
 13 14  1  0
 13  4  1  0
 11 13  1  0
 11 12  1  0
 10 11  2  0
  8 10  1  0
  8  9  1  0
  5  8  1  0
  6  7  1  0
  6  2  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
chlordane

> <CAS>
000057-74-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
8

> <MAXDP>
2.508

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.78

> <AD Eq_1>
0.127**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
gamma-hexachlorocyclohexane
  SciTegic01131010503D

 12 12  0  0  0  0            999 V2000
    0.2928    1.0383   -1.0332 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9366    2.3646   -1.0984 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5458    2.6538    0.3945 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.6940    2.0887    1.6810 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7461    2.1878    1.3033 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.0705    3.9014    0.9781 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    0.9960    0.3904    2.0954 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    1.8127    4.4029    0.4375 Cl  0  0  0  0  0  0  0  0  0  8  0  0
   -0.3180    3.4945   -1.6432 Cl  0  0  0  0  0  0  0  0  0  9  0  0
   -0.9540    1.1838    0.0194 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.3470   -0.4794    0.4797 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    1.5647   -0.1034   -0.5571 Cl  0  0  0  0  0  0  0  0  0 12  0  0
  1 12  1  0
 10 11  1  0
 10  5  1  0
  1 10  1  0
  2  9  1  0
  3  8  1  0
  4  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
gamma-hexachlorocyclohexane

> <CAS>
000058-89-9

> <Log BCF>
0

> <Log_inv_Tox>
4.33

> <GHLI>
3.091

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.02

> <nBM>
0

> <nX>
6

> <MAXDP>
1.77

> <nHDon>
0

> <PBT Index>
2.02

> <PBT Index Pred>
2.32

> <AD Eq_1>
0.072

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
ethane, 1,1'-oxybis-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.1009   -0.1107   -0.2628 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.3102   -0.3339   -0.0700 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6277   -0.5190    1.4340 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.5147    1.1473    0.3063 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.1258    2.3268   -0.4656 C   0  0  0  0  0  0  0  0  0  5  0  0
  4  5  1  0
  1  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethane, 1,1'-oxybis-

> <CAS>
000060-29-7

> <Log BCF>
0

> <Log_inv_Tox>
2.15

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.25

> <nBM>
0

> <nX>
0

> <MAXDP>
1.333

> <nHDon>
0

> <PBT Index>
-1.25

> <PBT Index Pred>
-1.54

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetamide
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.2896    0.0026    0.0220 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.9466    0.0012    0.0225 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6444   -0.0010    1.2322 N   0  0  0  0  0  0  0  0  0  3  0  0
    1.6980    0.0017   -1.2775 C   0  0  0  0  0  0  0  0  0  4  0  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetamide

> <CAS>
000060-35-5

> <Log BCF>
0

> <Log_inv_Tox>
1.32

> <GHLI>
-1.515

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.5

> <nBM>
1

> <nX>
0

> <MAXDP>
2.222

> <nHDon>
2

> <PBT Index>
-2.5

> <PBT Index Pred>
-2.17

> <AD Eq_1>
0.048

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
dieldrin
  SciTegic01131010503D

 19 23  0  0  0  0            999 V2000
    0.3637   -1.9916   -0.1058 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -0.0348   -0.3850    0.3834 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.1443    0.0339    1.6251 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.0872   -0.9312    3.0373 Cl  0  0  0  0  0  0  0  0  0  4  0  0
   -0.5286    1.4763    1.6101 C   0  0  1  0  0  0  0  0  0  5  0  0
   -1.1352    2.0538    3.1634 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    0.5754    2.4206    0.9832 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.0518    2.4860    1.5134 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.6917    1.2716    0.7607 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.2430    1.7528   -0.6598 C   0  0  0  0  0  0  0  0  0 10  0  0
    2.8719    3.1671   -0.6819 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.8903    4.1307   -0.2744 O   0  0  0  0  0  0  0  0  0 12  0  0
    2.7435    3.6598    0.7786 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.7003    1.9416   -0.4368 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.3401    0.7533   -0.5329 C   0  0  1  0  0  0  0  0  0 15  0  0
   -0.6640    0.2470   -2.1921 Cl  0  0  0  0  0  0  0  0  0 16  0  0
   -1.4712    1.4180    0.3451 C   0  0  0  0  0  0  0  0  0 17  0  0
   -2.8317    0.3208    0.5956 Cl  0  0  0  0  0  0  0  0  0 18  0  0
   -2.0456    2.9843   -0.2339 Cl  0  0  0  0  0  0  0  0  0 19  0  0
 17 19  1  0
 17 18  1  0
 17  5  1  0
 15 17  1  0
 15 16  1  0
 15  2  1  0
 14 15  1  0
 14  7  1  0
 10 14  1  0
 13 11  1  0
 13  8  1  0
 12 13  1  0
 11 12  1  0
 10 11  1  0
  9 10  1  0
  8  9  1  0
  7  8  1  0
  5  7  1  0
  5  6  1  0
  3  5  1  0
  3  4  1  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
dieldrin

> <CAS>
000060-57-1

> <Log BCF>
0

> <Log_inv_Tox>
4.67

> <GHLI>
2.857

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.64

> <nBM>
1

> <nX>
6

> <MAXDP>
2.713

> <nHDon>
0

> <PBT Index>
2.64

> <PBT Index Pred>
2.46

> <AD Eq_1>
0.072

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
benzenamine
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    1.9867   -0.4183    0.6963 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.9117    0.4369    0.4487 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.0126    1.7883    0.7601 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.0582    2.6402    0.5135 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.2297    2.1406   -0.0444 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.3306    0.7893   -0.3558 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.2598   -0.0627   -0.1092 C   0  0  0  0  0  0  0  0  0  7  0  0
  7  6  4  0
  2  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzenamine

> <CAS>
000062-53-3

> <Log BCF>
0

> <Log_inv_Tox>
2.95

> <GHLI>
-1.415

> <PC1 Scores PCA_A>
-1.86

> <PC1 Scores PCA_B>
-1.38

> <nBM>
6

> <nX>
0

> <MAXDP>
1.358

> <nHDon>
2

> <PBT Index>
-1.38

> <PBT Index Pred>
-1.03

> <AD Eq_1>
0.05

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
ethanethioamide
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
    1.4310   -0.0131    0.0005 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.0345   -0.0134    0.0001 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.7483    1.3414    0.0002 S   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7159   -1.3140   -0.0006 C   0  0  0  0  0  0  0  0  0  4  0  0
  2  4  1  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
ethanethioamide

> <CAS>
000062-55-5

> <Log BCF>
0

> <Log_inv_Tox>
2.01

> <GHLI>
-1.515

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.2

> <nBM>
1

> <nX>
0

> <MAXDP>
0.843

> <nHDon>
2

> <PBT Index>
-2.2

> <PBT Index Pred>
-2.07

> <AD Eq_1>
0.06

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
methanamine, n-methyl-n-nitroso-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.2815    0.2714   -0.1749 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7045   -0.3625   -0.0844 N   0  0  0  0  0  0  0  0  0  2  0  0
    1.6852    0.0423    0.7182 N   0  0  0  0  0  0  0  0  0  3  0  0
    1.5409    1.2535    1.4747 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.8878   -0.7324    0.8275 C   0  0  0  0  0  0  0  0  0  5  0  0
  3  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
methanamine, n-methyl-n-nitroso-

> <CAS>
000062-75-9

> <Log BCF>
0

> <Log_inv_Tox>
1.26

> <GHLI>
-1.038

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.37

> <nBM>
1

> <nX>
0

> <MAXDP>
2.181

> <nHDon>
0

> <PBT Index>
-2.37

> <PBT Index Pred>
-1.39

> <AD Eq_1>
0.017

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1-naphthalenol, methylcarbamate
  SciTegic01131010503D

 15 16  0  0  0  0            999 V2000
    2.5600   -0.0885   -2.3186 O   0  0  0  0  0  0  0  0  0  1  0  0
    2.1828   -0.1454   -1.1430 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.0934    0.8161   -0.8247 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.3077    1.0243    0.3769 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.5924    2.0849    0.3360 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.4051    2.3779    1.4268 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.2946    3.4444    1.3673 C   0  0  0  0  0  0  0  0  0  7  0  0
   -2.3736    4.2210    0.2171 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.5629    3.9294   -0.8738 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.3297    1.6060    2.5783 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.4385    0.5433    2.6302 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.6739    2.8626   -0.8137 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.3693    0.2612    1.5349 C   0  0  0  0  0  0  0  0  0 13  0  0
    2.9043   -1.1438   -0.3466 N   0  0  0  0  0  0  0  0  0 14  0  0
    2.8215   -1.4910    1.0390 C   0  0  0  0  0  0  0  0  0 15  0  0
 14 15  1  0
  2 14  1  0
 13 11  4  0
  4 13  4  0
 12  9  4  0
  5 12  4  0
 10 11  4  0
  6 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
1-naphthalenol, methylcarbamate

> <CAS>
000063-25-2

> <Log BCF>
0

> <Log_inv_Tox>
4.36

> <GHLI>
-0.573

> <PC1 Scores PCA_A>
-0.17

> <PC1 Scores PCA_B>
-0.05

> <nBM>
12

> <nX>
0

> <MAXDP>
4.092

> <nHDon>
1

> <PBT Index>
-0.05

> <PBT Index Pred>
0.45

> <AD Eq_1>
0.035

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
ethanol
  SciTegic01131010503D

  3  2  0  0  0  0            999 V2000
   -0.3525    0.0000   -0.1581 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.0774    0.0013   -0.1728 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6064   -0.0010    1.2734 C   0  0  0  0  0  0  0  0  0  3  0  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethanol

> <CAS>
000064-17-5

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
1.569

> <nHDon>
1

> <PBT Index>
 --

> <PBT Index Pred>
-1.95

> <AD Eq_1>
0.022

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
formic acid
  SciTegic01131010503D

  3  2  0  0  0  0            999 V2000
   -0.2295    0.0003   -0.0942 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.0066   -0.0013   -0.1157 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7232    0.0004    1.0771 O   0  0  0  0  0  0  0  0  0  3  0  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
formic acid

> <CAS>
000064-18-6

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
1.361

> <nHDon>
1

> <PBT Index>
 --

> <PBT Index Pred>
-1.72

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetic acid
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.2890   -0.0003    0.0222 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.9472    0.0008    0.0229 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6423    0.0022    1.2284 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.6987    0.0005   -1.2770 C   0  0  0  0  0  0  0  0  0  4  0  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid

> <CAS>
000064-19-7

> <Log BCF>
0

> <Log_inv_Tox>
1.75

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.29

> <nBM>
1

> <nX>
0

> <MAXDP>
2

> <nHDon>
1

> <PBT Index>
-2.29

> <PBT Index Pred>
-1.76

> <AD Eq_1>
0.018

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzoic acid
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    1.3422   -1.9404    0.0596 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.6803   -0.7741    0.2898 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.0011   -0.4824    0.6131 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.6924    0.2985    0.2221 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.0729    1.6103    0.4810 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.1320    2.6318    0.4165 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.1887    2.3409    0.0932 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.5688    1.0286   -0.1656 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.6280    0.0071   -0.1012 C   0  0  0  0  0  0  0  0  0  9  0  0
  9  8  4  0
  4  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
benzoic acid

> <CAS>
000065-85-0

> <Log BCF>
0

> <Log_inv_Tox>
3.35

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.59

> <nBM>
7

> <nX>
0

> <MAXDP>
3.201

> <nHDon>
1

> <PBT Index>
-0.59

> <PBT Index Pred>
-0.56

> <AD Eq_1>
0.015

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
methanol
  SciTegic01131010503D

  2  1  0  0  0  0            999 V2000
   -0.2138   -0.0018    0.0013 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.2162   -0.0001   -0.0022 C   0  0  0  0  0  0  0  0  0  2  0  0
  1  2  1  0
M  END
> <Name>
methanol

> <CAS>
000067-56-1

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
1

> <nHDon>
1

> <PBT Index>
 --

> <PBT Index Pred>
-1.91

> <AD Eq_1>
0.027

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2-propanol
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.4167   -0.1012   -0.0585 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.0132   -0.1107   -0.0640 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5329   -0.1149    1.3856 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.5328    1.1426   -0.7927 C   0  0  0  0  0  0  0  0  0  4  0  0
  2  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
2-propanol

> <CAS>
000067-63-0

> <Log BCF>
0

> <Log_inv_Tox>
0.84

> <GHLI>
-2.297

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-3.08

> <nBM>
0

> <nX>
0

> <MAXDP>
2.056

> <nHDon>
1

> <PBT Index>
-3.08

> <PBT Index Pred>
-1.98

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2-propanone
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.3021    0.0005    0.0006 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.9342   -0.0002   -0.0007 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6863   -0.0021    1.2989 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.6836    0.0010   -1.3018 C   0  0  0  0  0  0  0  0  0  4  0  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
2-propanone

> <CAS>
000067-64-1

> <Log BCF>
0

> <Log_inv_Tox>
0.91

> <GHLI>
-0.558

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.29

> <nBM>
1

> <nX>
0

> <MAXDP>
2.444

> <nHDon>
0

> <PBT Index>
-2.29

> <PBT Index Pred>
-1.41

> <AD Eq_1>
0.018

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
methane, trichloro-
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.0635   -0.0898   -0.1549 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.7034   -0.0917   -0.1583 Cl  0  0  0  0  0  0  0  0  0  2  0  0
   -0.6516    1.5764   -0.1564 Cl  0  0  0  0  0  0  0  0  0  3  0  0
   -0.6515   -0.9215    1.2890 Cl  0  0  0  0  0  0  0  0  0  4  0  0
  1  4  1  0
  1  3  1  0
  1  2  1  0
M  END
> <Name>
methane, trichloro-

> <CAS>
000067-66-3

> <Log BCF>
0

> <Log_inv_Tox>
3.23

> <GHLI>
2.204

> <PC1 Scores PCA_A>
-0.08

> <PC1 Scores PCA_B>
0.33

> <nBM>
0

> <nX>
3

> <MAXDP>
0.694

> <nHDon>
0

> <PBT Index>
0.33

> <PBT Index Pred>
0.45

> <AD Eq_1>
0.03

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
ethane, hexachloro-
  SciTegic01131010503D

  8  7  0  0  0  0            999 V2000
   -0.2685    0.0003    0.0001 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.2691    0.0002   -0.0011 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.8576    0.4307    1.6078 Cl  0  0  0  0  0  0  0  0  0  3  0  0
    1.8554    1.1788   -1.1791 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    1.8560   -1.6088   -0.4336 Cl  0  0  0  0  0  0  0  0  0  5  0  0
   -0.8553    1.6093    0.4325 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -0.8547   -1.1783    1.1780 Cl  0  0  0  0  0  0  0  0  0  7  0  0
   -0.8569   -0.4301   -1.6089 Cl  0  0  0  0  0  0  0  0  0  8  0  0
  1  8  1  0
  1  7  1  0
  1  6  1  0
  2  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethane, hexachloro-

> <CAS>
000067-72-1

> <Log BCF>
0

> <Log_inv_Tox>
5.22

> <GHLI>
2.682

> <PC1 Scores PCA_A>
2.54

> <PC1 Scores PCA_B>
2.32

> <nBM>
0

> <nX>
6

> <MAXDP>
1.033

> <nHDon>
0

> <PBT Index>
2.32

> <PBT Index Pred>
2.37

> <AD Eq_1>
0.074

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
benzoic acid, 2-hydroxy-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    1.2725   -1.7088    0.2604 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.3470   -0.5462    0.6731 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.3585   -0.1942    1.5609 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.3655    0.4480    0.2200 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.4222    1.7657    0.6666 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.4130    2.1702    1.5544 O   0  0  0  0  0  0  0  0  0  6  0  0
   -0.5180    2.6893    0.2237 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.5147    2.3004   -0.6639 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.5717    0.9853   -1.1099 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.6323    0.0611   -0.6678 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  9  4  0
  4 10  4  0
  8  9  4  0
  7  8  4  0
  5  7  4  0
  5  6  1  0
  4  5  4  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
benzoic acid, 2-hydroxy-

> <CAS>
000069-72-7

> <Log BCF>
0

> <Log_inv_Tox>
3.63

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.6

> <nBM>
7

> <nX>
0

> <MAXDP>
3.262

> <nHDon>
2

> <PBT Index>
-0.6

> <PBT Index Pred>
-0.95

> <AD Eq_1>
0.044

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1-propanol
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.2813    0.1951   -0.5212 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.0390   -0.2877   -0.2598 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5336    0.2739    1.0858 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5865   -0.1816    2.2112 C   0  0  0  0  0  0  0  0  0  4  0  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1-propanol

> <CAS>
000071-23-8

> <Log BCF>
0

> <Log_inv_Tox>
1.12

> <GHLI>
-2.297

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.94

> <nBM>
0

> <nX>
0

> <MAXDP>
1.875

> <nHDon>
1

> <PBT Index>
-2.94

> <PBT Index Pred>
-1.97

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1-butanol
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
    0.1017   -0.0816   -0.9798 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.3626    0.2541   -0.3911 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5235   -0.3422    1.0411 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5339    0.2736    2.0785 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9360   -0.1008    1.7892 C   0  0  0  0  0  0  0  0  0  5  0  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1-butanol

> <CAS>
000071-36-3

> <Log BCF>
0

> <Log_inv_Tox>
1.63

> <GHLI>
-2.297

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.48

> <nBM>
0

> <nX>
0

> <MAXDP>
2.066

> <nHDon>
1

> <PBT Index>
-2.48

> <PBT Index Pred>
-1.99

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1-pentanol
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
    0.6424   -0.6039   -1.1336 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.7688   -0.0331   -0.4669 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7605   -0.3674    1.0551 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.6576    0.3384    1.9495 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.8398   -0.0524    1.6878 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.4844    0.7247    0.5135 C   0  0  0  0  0  0  0  0  0  6  0  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1-pentanol

> <CAS>
000071-41-0

> <Log BCF>
0

> <Log_inv_Tox>
2.27

> <GHLI>
-2.297

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.99

> <nBM>
0

> <nX>
0

> <MAXDP>
2.197

> <nHDon>
1

> <PBT Index>
-1.99

> <PBT Index Pred>
-2

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene
  SciTegic01131010503D

  6  6  0  0  0  0            999 V2000
    0.8993    0.7914    1.1262 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.7372    2.1722    1.1057 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2395    2.7456    0.2990 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0541    1.9381   -0.4871 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.8919    0.5573   -0.4666 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.0848   -0.0161    0.3400 C   0  0  0  0  0  0  0  0  0  6  0  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene

> <CAS>
000071-43-2

> <Log BCF>
0

> <Log_inv_Tox>
3.5

> <GHLI>
-0.817

> <PC1 Scores PCA_A>
-1.18

> <PC1 Scores PCA_B>
-0.81

> <nBM>
6

> <nX>
0

> <MAXDP>
0

> <nHDon>
0

> <PBT Index>
-0.81

> <PBT Index Pred>
-0.15

> <AD Eq_1>
0.026

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
methoxychlor
  SciTegic01131010503D

 21 22  0  0  0  0            999 V2000
    2.0395    7.4724    0.7703 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.5906    7.0022   -0.5099 O   0  0  0  0  0  0  0  0  0  2  0  0
    0.9926    5.7346   -0.4082 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.8855    5.0907    0.8204 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.2929    3.8362    0.9012 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.1935    3.2127   -0.2437 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.0869    3.8603   -1.4709 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.5029    5.1163   -1.5528 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.8453    1.8329   -0.1838 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.2704    0.7634   -0.0792 C   0  0  0  0  0  0  0  0  0 10  0  0
    1.5006    0.9986   -0.6866 C   0  0  0  0  0  0  0  0  0 11  0  0
    2.5248    0.0623   -0.6048 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.3297   -1.1267    0.0895 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.3524   -2.0858    0.1859 O   0  0  0  0  0  0  0  0  0 14  0  0
    4.5375   -1.6569   -0.5017 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.1042   -1.3698    0.6974 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.0839   -0.4300    0.6120 C   0  0  0  0  0  0  0  0  0 17  0  0
   -1.9528    1.6984    0.9421 C   0  0  0  0  0  0  0  0  0 18  0  0
   -2.8220    0.1534    0.8228 Cl  0  0  0  0  0  0  0  0  0 19  0  0
   -3.1393    2.9842    0.6939 Cl  0  0  0  0  0  0  0  0  0 20  0  0
   -1.2766    1.8463    2.5765 Cl  0  0  0  0  0  0  0  0  0 21  0  0
 18 21  1  0
 18 20  1  0
 18 19  1  0
  9 18  1  0
 17 10  4  0
 16 17  4  0
 13 16  4  0
 14 15  1  0
 13 14  1  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  1  0
  6  9  1  0
  8  3  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
methoxychlor

> <CAS>
000072-43-5

> <Log BCF>
0

> <Log_inv_Tox>
6.21

> <GHLI>
-0.118

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.91

> <nBM>
12

> <nX>
3

> <MAXDP>
2.073

> <nHDon>
0

> <PBT Index>
1.91

> <PBT Index Pred>
2.93

> <AD Eq_1>
0.03

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
p,p' - DDE
  SciTegic01131010503D

 18 19  0  0  0  0            999 V2000
    1.8168    4.1111    0.4120 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    0.2636    3.3374    0.5601 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.0018    4.4843    0.9017 Cl  0  0  0  0  0  0  0  0  0  3  0  0
    0.0585    1.9769    0.4199 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.4190    1.3635    0.5968 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.7201    0.0416    0.2695 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.9946   -0.4935    0.4168 C   0  0  0  0  0  0  0  0  0  7  0  0
   -4.0228    0.2970    0.9062 C   0  0  0  0  0  0  0  0  0  8  0  0
   -5.6119   -0.3537    1.0962 Cl  0  0  0  0  0  0  0  0  0  9  0  0
   -3.7595    1.6166    1.2409 C   0  0  0  0  0  0  0  0  0 10  0  0
   -2.4771    2.1292    1.0833 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.2966    1.0046    0.0817 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.5594    1.5051   -0.2304 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.6403    0.6797   -0.5176 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.4832   -0.6978   -0.4974 C   0  0  0  0  0  0  0  0  0 15  0  0
    4.8179   -1.7365   -0.8507 Cl  0  0  0  0  0  0  0  0  0 16  0  0
    2.2415   -1.2312   -0.1888 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.1757   -0.3848    0.0942 C   0  0  0  0  0  0  0  0  0 18  0  0
 18 12  4  0
 17 18  4  0
 15 17  4  0
 15 16  1  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
  4 12  1  0
 11  5  4  0
 10 11  4  0
  8 10  4  0
  8  9  1  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  1  0
  2  4  2  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
p,p' - DDE

> <CAS>
000072-55-9

> <Log BCF>
0

> <Log_inv_Tox>
6.42

> <GHLI>
3.776

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
4.16

> <nBM>
13

> <nX>
4

> <MAXDP>
1.86

> <nHDon>
0

> <PBT Index>
4.16

> <PBT Index Pred>
3.82

> <AD Eq_1>
0.046

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
methane, bromochloro-
  SciTegic01131010503D

  3  2  0  0  0  0            999 V2000
   -0.7047   -0.0022   -0.2631 Br  0  0  0  0  0  0  0  0  0  1  0  0
    1.2350    0.0003   -0.2319 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7980    0.0019    1.4430 Cl  0  0  0  0  0  0  0  0  0  3  0  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
methane, bromochloro-

> <CAS>
000074-97-5

> <Log BCF>
0

> <Log_inv_Tox>
3.51

> <GHLI>
0.944

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.23

> <nBM>
0

> <nX>
2

> <MAXDP>
0.804

> <nHDon>
0

> <PBT Index>
-0.23

> <PBT Index Pred>
-0.21

> <AD Eq_1>
0.023

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
ethene, chloro-
  SciTegic01131010503D

  3  2  0  0  0  0            999 V2000
    0.0259   -0.2163   -0.0011 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.3566   -0.1739    0.0008 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.8856    1.2523    0.0005 Cl  0  0  0  0  0  0  0  0  0  3  0  0
  1  3  1  0
  1  2  2  0
M  END
> <Name>
ethene, chloro-

> <CAS>
000075-01-4

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
1

> <MAXDP>
0.651

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-0.63

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
ethanamine
  SciTegic01131010503D

  3  2  0  0  0  0            999 V2000
   -0.3777    0.0008   -0.1611 N   0  0  0  0  0  0  0  0  0  1  0  0
    1.0923   -0.0014   -0.1708 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6159    0.0005    1.2774 C   0  0  0  0  0  0  0  0  0  3  0  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethanamine

> <CAS>
000075-04-7

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0.847

> <nHDon>
2

> <PBT Index>
 --

> <PBT Index Pred>
-2.28

> <AD Eq_1>
0.062

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetaldehyde
  SciTegic01131010503D

  3  2  0  0  0  0            999 V2000
   -0.2519   -0.0011   -0.1150 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.9839   -0.0008   -0.1483 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7693    0.0002    1.1314 C   0  0  0  0  0  0  0  0  0  3  0  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetaldehyde

> <CAS>
000075-07-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
1.806

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.36

> <AD Eq_1>
0.017

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
methane, dichloro-
  SciTegic01131010503D

  3  2  0  0  0  0            999 V2000
   -0.5947   -0.0007   -0.2430 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    1.1723    0.0010   -0.2395 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7588    0.0005    1.4273 Cl  0  0  0  0  0  0  0  0  0  3  0  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
methane, dichloro-

> <CAS>
000075-09-2

> <Log BCF>
0

> <Log_inv_Tox>
2.41

> <GHLI>
2.204

> <PC1 Scores PCA_A>
-0.4

> <PC1 Scores PCA_B>
0.1

> <nBM>
0

> <nX>
2

> <MAXDP>
0.653

> <nHDon>
0

> <PBT Index>
0.1

> <PBT Index Pred>
-0.19

> <AD Eq_1>
0.024

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
methane, bromodichloro-
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.8288   -0.1759   -0.1030 Br  0  0  0  0  0  0  0  0  0  1  0  0
    1.1110   -0.1539   -0.0884 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6883   -0.1500    1.5816 Cl  0  0  0  0  0  0  0  0  0  3  0  0
    1.6907    1.2956   -0.9162 Cl  0  0  0  0  0  0  0  0  0  4  0  0
  2  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
methane, bromodichloro-

> <CAS>
000075-27-4

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
3

> <MAXDP>
0.846

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
0.44

> <AD Eq_1>
0.028

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
2-propanol, 2-methyl-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.4546    0.0008    0.0003 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.9754    0.0004    0.0009 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.4882    0.0013    1.4530 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.4893    1.2572   -0.7258 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.4887   -1.2576   -0.7240 C   0  0  0  0  0  0  0  0  0  5  0  0
  2  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
2-propanol, 2-methyl-

> <CAS>
000075-65-0

> <Log BCF>
0

> <Log_inv_Tox>
1.06

> <GHLI>
-1.037

> <PC1 Scores PCA_A>
-2.68

> <PC1 Scores PCA_B>
-1.93

> <nBM>
0

> <nX>
0

> <MAXDP>
2.521

> <nHDon>
1

> <PBT Index>
-1.93

> <PBT Index Pred>
-2.02

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
propanoic acid, 2,2-dichloro-
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
   -0.4094   -0.0380    0.2839 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.8264   -0.0147    0.2948 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5111    0.0421    1.5045 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.5880   -0.0477   -0.9974 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.9017    1.6202   -1.4882 Cl  0  0  0  0  0  0  0  0  0  5  0  0
    0.6236   -0.8223   -2.2587 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    2.9478   -0.7411   -0.7947 C   0  0  0  0  0  0  0  0  0  7  0  0
  4  7  1  0
  4  6  1  0
  4  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
propanoic acid, 2,2-dichloro-

> <CAS>
000075-99-0

> <Log BCF>
0

> <Log_inv_Tox>
2.87

> <GHLI>
0.904

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.4

> <nBM>
1

> <nX>
2

> <MAXDP>
2.757

> <nHDon>
1

> <PBT Index>
-0.4

> <PBT Index Pred>
-0.52

> <AD Eq_1>
0.021

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
ethane, pentachloro-
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
   -0.1978   -0.1022    0.0008 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.3389   -0.1427    0.0581 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.8806    0.3874    1.6538 Cl  0  0  0  0  0  0  0  0  0  3  0  0
    2.0007    0.9328   -1.1771 Cl  0  0  0  0  0  0  0  0  0  4  0  0
   -0.7525    1.5490    0.2953 Cl  0  0  0  0  0  0  0  0  0  5  0  0
   -0.8614   -1.1765    1.2364 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -0.7412   -0.6309   -1.5950 Cl  0  0  0  0  0  0  0  0  0  7  0  0
  1  7  1  0
  1  6  1  0
  1  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethane, pentachloro-

> <CAS>
000076-01-7

> <Log BCF>
0

> <Log_inv_Tox>
4.43

> <GHLI>
2.682

> <PC1 Scores PCA_A>
1.29

> <PC1 Scores PCA_B>
1.4

> <nBM>
0

> <nX>
5

> <MAXDP>
1.024

> <nHDon>
0

> <PBT Index>
1.4

> <PBT Index Pred>
1.73

> <AD Eq_1>
0.054

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
1-propanol, 2-methyl-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.1950    0.4225   -0.5109 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.9026   -0.4621   -0.2726 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5334   -0.1392    1.0940 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.4785   -0.3190    2.2012 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.0365    1.3162    1.0956 C   0  0  0  0  0  0  0  0  0  5  0  0
  3  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1-propanol, 2-methyl-

> <CAS>
000078-83-1

> <Log BCF>
0

> <Log_inv_Tox>
1.71

> <GHLI>
-2.297

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.48

> <nBM>
0

> <nX>
0

> <MAXDP>
2.144

> <nHDon>
1

> <PBT Index>
-2.48

> <PBT Index Pred>
-1.99

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
propane, 1,2-dichloro-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.3884    0.4753   -0.6017 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    1.0437   -0.5088   -0.2827 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6387   -0.1194    1.0827 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.4372   -0.3960    2.3481 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    2.0324    1.3693    1.0651 C   0  0  0  0  0  0  0  0  0  5  0  0
  3  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
propane, 1,2-dichloro-

> <CAS>
000078-87-5

> <Log BCF>
0

> <Log_inv_Tox>
2.95

> <GHLI>
1.969

> <PC1 Scores PCA_A>
-0.51

> <PC1 Scores PCA_B>
-0.01

> <nBM>
0

> <nX>
2

> <MAXDP>
1.219

> <nHDon>
0

> <PBT Index>
-0.01

> <PBT Index Pred>
-0.24

> <AD Eq_1>
0.02

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
2-butanone
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.3335   -0.6321   -0.2786 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7370   -0.0511   -0.0675 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.1249    0.3103    1.3471 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.4926    1.0253    1.3732 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.6408    0.2892   -1.2228 C   0  0  0  0  0  0  0  0  0  5  0  0
  2  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
2-butanone

> <CAS>
000078-93-3

> <Log BCF>
0

> <Log_inv_Tox>
1.35

> <GHLI>
-1.695

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.28

> <nBM>
1

> <nX>
0

> <MAXDP>
2.813

> <nHDon>
0

> <PBT Index>
-2.28

> <PBT Index Pred>
-1.44

> <AD Eq_1>
0.019

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
ethene, trichloro-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.0840    0.1994   -0.0045 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.1791    0.4992    0.2897 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.2134   -0.7033    0.9760 Cl  0  0  0  0  0  0  0  0  0  3  0  0
   -1.1203    1.4004   -0.6909 Cl  0  0  0  0  0  0  0  0  0  4  0  0
   -0.6871   -1.3912    0.3001 Cl  0  0  0  0  0  0  0  0  0  5  0  0
  1  5  1  0
  1  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
ethene, trichloro-

> <CAS>
000079-01-6

> <Log BCF>
0

> <Log_inv_Tox>
3.47

> <GHLI>
0.701

> <PC1 Scores PCA_A>
-0.06

> <PC1 Scores PCA_B>
0.18

> <nBM>
1

> <nX>
3

> <MAXDP>
0.846

> <nHDon>
0

> <PBT Index>
0.18

> <PBT Index Pred>
0.66

> <AD Eq_1>
0.026

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
2-propenoic acid
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
    1.8997   -0.4725    1.0295 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.1675   -0.0096    0.1477 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6650    0.1903   -1.1361 O   0  0  0  0  0  0  0  0  0  3  0  0
   -0.2221    0.3280    0.4535 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.0096    0.8264   -0.4971 C   0  0  0  0  0  0  0  0  0  5  0  0
  4  5  2  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
2-propenoic acid

> <CAS>
000079-10-7

> <Log BCF>
0

> <Log_inv_Tox>
2.29

> <GHLI>
-1.842

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.88

> <nBM>
2

> <nX>
0

> <MAXDP>
2.25

> <nHDon>
1

> <PBT Index>
-1.88

> <PBT Index Pred>
-1.57

> <AD Eq_1>
0.015

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetic acid, chloro-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.2777   -0.7300    0.3731 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7370   -0.0796    0.0985 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5705    0.3729    1.1165 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.0707    0.2225   -1.3334 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.5668    1.1595   -1.4027 Cl  0  0  0  0  0  0  0  0  0  5  0  0
  4  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid, chloro-

> <CAS>
000079-11-8

> <Log BCF>
0

> <Log_inv_Tox>
2.54

> <GHLI>
-0.095

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.37

> <nBM>
1

> <nX>
1

> <MAXDP>
2.236

> <nHDon>
1

> <PBT Index>
-1.37

> <PBT Index Pred>
-1.13

> <AD Eq_1>
0.016

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetic acid, methyl ester
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.3230   -0.5891   -0.2119 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7619   -0.0268   -0.0251 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.1417    0.3243    1.2851 O   0  0  0  0  0  0  0  0  0  3  0  0
    2.4265    0.9661    1.3111 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.6553    0.2709   -1.2058 C   0  0  0  0  0  0  0  0  0  5  0  0
  2  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid, methyl ester

> <CAS>
000079-20-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
2.59

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.42

> <AD Eq_1>
0.018

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
ethane, 1,1,2,2-tetrachloro-
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
   -0.2674   -0.0842   -0.1664 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.2670   -0.1664   -0.0842 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7889    0.2352    1.5550 Cl  0  0  0  0  0  0  0  0  0  3  0  0
    1.9791    0.9779   -1.2265 Cl  0  0  0  0  0  0  0  0  0  4  0  0
   -0.7893    1.5549    0.2356 Cl  0  0  0  0  0  0  0  0  0  5  0  0
   -0.9795   -1.2269    0.9775 Cl  0  0  0  0  0  0  0  0  0  6  0  0
  1  6  1  0
  1  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethane, 1,1,2,2-tetrachloro-

> <CAS>
000079-34-5

> <Log BCF>
0

> <Log_inv_Tox>
3.92

> <GHLI>
2.682

> <PC1 Scores PCA_A>
0.48

> <PC1 Scores PCA_B>
0.8

> <nBM>
0

> <nX>
4

> <MAXDP>
1.003

> <nHDon>
0

> <PBT Index>
0.8

> <PBT Index Pred>
1.08

> <AD Eq_1>
0.038

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
2-propenoic acid, 2-methyl-, methyl ester
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
    1.7486    0.8602    0.8791 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.1621    0.2327   -0.0098 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.0078   -0.2005   -1.1280 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.4612   -0.9389   -2.2321 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.3464    0.0239    0.2241 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.8506    0.5354    1.3449 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.3205   -0.7043   -0.6894 C   0  0  0  0  0  0  0  0  0  7  0  0
  5  7  1  0
  5  6  2  0
  2  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
2-propenoic acid, 2-methyl-, methyl ester

> <CAS>
000080-62-6

> <Log BCF>
0

> <Log_inv_Tox>
2.57

> <GHLI>
-1.842

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.45

> <nBM>
2

> <nX>
0

> <MAXDP>
3.19

> <nHDon>
0

> <PBT Index>
-1.45

> <PBT Index Pred>
-1.25

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1,2-benzenedicarboxylic acid, diethyl ester
  SciTegic01131010503D

 16 16  0  0  0  0            999 V2000
    0.9396   -1.4967   -0.2560 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.4971   -0.4361    0.2016 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.4966   -0.2408    1.5788 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.0874   -1.3459    2.2922 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.6298   -1.3370    2.1400 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.0347    0.5627   -0.7787 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.5909    1.8231   -0.4885 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.0346    2.6184   -1.5417 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.9426    2.2020   -2.8623 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.3953    0.9619   -3.1479 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.7724    2.4391    0.8640 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.2772    3.5677    0.9077 O   0  0  0  0  0  0  0  0  0 12  0  0
   -0.3871    1.8233    2.0501 O   0  0  0  0  0  0  0  0  0 13  0  0
   -0.6965    2.6209    3.2108 C   0  0  0  0  0  0  0  0  0 14  0  0
   -2.2167    2.5875    3.5115 C   0  0  0  0  0  0  0  0  0 15  0  0
    0.0512    0.1583   -2.1084 C   0  0  0  0  0  0  0  0  0 16  0  0
 16 10  4  0
  6 16  4  0
 14 15  1  0
 13 14  1  0
 11 13  1  0
 11 12  2  0
  7 11  1  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  2  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
1,2-benzenedicarboxylic acid, diethyl ester

> <CAS>
000084-66-2

> <Log BCF>
0

> <Log_inv_Tox>
3.85

> <GHLI>
-0.339

> <PC1 Scores PCA_A>
0.18

> <PC1 Scores PCA_B>
0.25

> <nBM>
8

> <nX>
0

> <MAXDP>
4.544

> <nHDon>
0

> <PBT Index>
0.25

> <PBT Index Pred>
-0.06

> <AD Eq_1>
0.036

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
1,2-benzenedicarboxylic acid, dibutyl ester
  SciTegic01131010503D

 20 20  0  0  0  0            999 V2000
    0.9350   -0.0683    1.6914 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.2536   -0.0836    0.5003 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.2935   -0.9214    0.0638 O   0  0  0  0  0  0  0  0  0  3  0  0
    2.8327   -1.7252    1.1240 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.9022   -2.9280    1.4068 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.7719   -3.7907    0.1294 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.1604   -4.3069   -0.3036 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.6017    0.7792   -0.5184 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.3919    1.7392   -0.2670 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.9015    2.4778   -1.3307 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.4524    2.2829   -2.6295 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.5285    1.3354   -2.8776 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.9692    2.0678    1.0615 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.6579    1.4785    2.0985 O   0  0  0  0  0  0  0  0  0 14  0  0
   -1.8889    3.1098    1.1166 O   0  0  0  0  0  0  0  0  0 15  0  0
   -2.3567    3.3182    2.4464 C   0  0  0  0  0  0  0  0  0 16  0  0
   -3.2332    4.5825    2.4486 C   0  0  0  0  0  0  0  0  0 17  0  0
   -4.3774    4.4133    1.4322 C   0  0  0  0  0  0  0  0  0 18  0  0
   -5.2272    5.6966    1.3972 C   0  0  0  0  0  0  0  0  0 19  0  0
    1.0471    0.5953   -1.8239 C   0  0  0  0  0  0  0  0  0 20  0  0
 20 12  4  0
  8 20  4  0
 18 19  1  0
 17 18  1  0
 16 17  1  0
 15 16  1  0
 13 15  1  0
 13 14  2  0
  9 13  1  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  2  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
1,2-benzenedicarboxylic acid, dibutyl ester

> <CAS>
000084-74-2

> <Log BCF>
0

> <Log_inv_Tox>
5.45

> <GHLI>
-0.573

> <PC1 Scores PCA_A>
1.18

> <PC1 Scores PCA_B>
0.96

> <nBM>
8

> <nX>
0

> <MAXDP>
4.945

> <nHDon>
0

> <PBT Index>
0.96

> <PBT Index Pred>
-0.09

> <AD Eq_1>
0.044

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
phenanthrene
  SciTegic01131010503D

 14 16  0  0  0  0            999 V2000
    0.6355    1.2784   -0.5072 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.6486    0.2476    0.4265 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7716   -0.5623    0.5511 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.8809   -0.3409   -0.2582 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.8673    0.6894   -1.1912 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.0045   -1.1501   -0.1346 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.0193   -2.1808    0.7981 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.9106   -2.4024    1.6073 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.7869   -1.5933    1.4838 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.4615    0.0282    1.2345 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.5839    0.8388    1.1089 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.5965    1.8691    0.1754 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.7445    1.4992   -1.3157 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.4868    2.0889   -0.6326 C   0  0  0  0  0  0  0  0  0 14  0  0
 14 12  4  0
  1 14  4  0
 13  5  4  0
  1 13  4  0
 11 12  4  0
 10 11  4  0
  2 10  4  0
  9  8  4  0
  3  9  4  0
  7  8  4  0
  6  7  4  0
  4  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
phenanthrene

> <CAS>
000085-01-8

> <Log BCF>
0

> <Log_inv_Tox>
5.43

> <GHLI>
1.164

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.15

> <nBM>
16

> <nX>
0

> <MAXDP>
0.178

> <nHDon>
0

> <PBT Index>
2.15

> <PBT Index Pred>
1.99

> <AD Eq_1>
0.059

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
1,2-benzenedicarboxylic acid, butyl phenylmethyl ester
  SciTegic01131010503D

 23 24  0  0  0  0            999 V2000
    2.2914   -1.0596   -0.6629 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.4304   -0.3478   -0.1325 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.1264   -0.5581    1.2166 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.9211   -1.6362    1.7591 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.4109   -3.0079    1.3438 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.1447   -3.1662    0.7872 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.3028   -4.4287    0.4156 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.5144   -5.5380    0.6004 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.7777   -5.3834    1.1595 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.2237   -4.1204    1.5319 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.7818    0.6944   -0.9802 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.1917    1.6196   -0.5675 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.6881    2.5345   -1.4921 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.2468    2.5508   -2.8076 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.7126    1.6378   -3.2156 C   0  0  0  0  0  0  0  0  0 15  0  0
   -0.7700    1.7390    0.7953 C   0  0  0  0  0  0  0  0  0 16  0  0
   -0.4767    0.9865    1.7245 O   0  0  0  0  0  0  0  0  0 17  0  0
   -1.6819    2.7663    1.0139 O   0  0  0  0  0  0  0  0  0 18  0  0
   -2.1562    2.7558    2.3582 C   0  0  0  0  0  0  0  0  0 19  0  0
   -3.0555    3.9877    2.5582 C   0  0  0  0  0  0  0  0  0 20  0  0
   -4.2015    3.9559    1.5301 C   0  0  0  0  0  0  0  0  0 21  0  0
   -5.0791    5.2092    1.7001 C   0  0  0  0  0  0  0  0  0 22  0  0
    1.2172    0.7226   -2.3023 C   0  0  0  0  0  0  0  0  0 23  0  0
 23 15  4  0
 11 23  4  0
 21 22  1  0
 20 21  1  0
 19 20  1  0
 18 19  1  0
 16 18  1  0
 16 17  2  0
 12 16  1  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
  2 11  1  0
 10  9  4  0
  5 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
1,2-benzenedicarboxylic acid, butyl phenylmethyl ester

> <CAS>
000085-68-7

> <Log BCF>
0

> <Log_inv_Tox>
6.23

> <GHLI>
-0.573

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.77

> <nBM>
14

> <nX>
0

> <MAXDP>
5.243

> <nHDon>
0

> <PBT Index>
0.77

> <PBT Index Pred>
1.18

> <AD Eq_1>
0.069

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
n-nitroso-n-phenyl benzenamine
  SciTegic01131010503D

 15 16  0  0  0  0            999 V2000
    2.5703    0.1895    2.3284 O   0  0  0  0  0  0  0  0  0  1  0  0
    2.8926   -0.0638    1.2272 N   0  0  0  0  0  0  0  0  0  2  0  0
    2.1069    0.1258    0.1242 N   0  0  0  0  0  0  0  0  0  3  0  0
    2.7315   -0.3353   -1.1109 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.9925   -0.9118   -0.9930 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.6740   -1.3802   -2.1106 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.0983   -1.2758   -3.3703 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.8408   -0.7014   -3.5039 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.1663   -0.2359   -2.3812 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.7455    0.7550    0.2406 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.2952    1.2125    1.4777 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.9558    1.7997    1.6291 C   0  0  0  0  0  0  0  0  0 12  0  0
   -1.7938    1.9423    0.5320 C   0  0  0  0  0  0  0  0  0 13  0  0
   -1.3679    1.4937   -0.7104 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.1140    0.9094   -0.8467 C   0  0  0  0  0  0  0  0  0 15  0  0
 15 14  4  0
 10 15  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  3 10  1  0
  9  8  4  0
  4  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
n-nitroso-n-phenyl benzenamine

> <CAS>
000086-30-6

> <Log BCF>
0

> <Log_inv_Tox>
3.91

> <GHLI>
-1.038

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.35

> <nBM>
13

> <nX>
0

> <MAXDP>
3.782

> <nHDon>
0

> <PBT Index>
-0.35

> <PBT Index Pred>
1.07

> <AD Eq_1>
0.038

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
9h-fluorene
  SciTegic01131010503D

 13 15  0  0  0  0            999 V2000
   -1.2400    1.2625    1.5953 C   0  0  0  0  0  0  0  0  0  1  0  0
   -1.2704    2.0450    0.4595 C   0  0  0  0  0  0  0  0  0  2  0  0
   -2.5016    2.7284    0.4067 C   0  0  0  0  0  0  0  0  0  3  0  0
   -3.2551    2.3809    1.5089 C   0  0  0  0  0  0  0  0  0  4  0  0
   -4.5198    2.9161    1.7016 C   0  0  0  0  0  0  0  0  0  5  0  0
   -4.9975    3.8124    0.7459 C   0  0  0  0  0  0  0  0  0  6  0  0
   -4.2272    4.1589   -0.3678 C   0  0  0  0  0  0  0  0  0  7  0  0
   -2.9570    3.6166   -0.5545 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.2148    2.0947   -0.4369 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.9017    1.3123   -0.1479 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.9411    0.5165    1.0005 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.1327    0.4813    1.8897 C   0  0  0  0  0  0  0  0  0 12  0  0
   -2.5290    1.3820    2.4229 C   0  0  0  0  0  0  0  0  0 13  0  0
 13  4  1  0
  1 13  1  0
 12 11  4  0
  1 12  4  0
 10 11  4  0
  9 10  4  0
  2  9  4  0
  8  7  4  0
  3  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  1  0
  1  2  4  0
M  END
> <Name>
9h-fluorene

> <CAS>
000086-73-7

> <Log BCF>
0

> <Log_inv_Tox>
5.35

> <GHLI>
1.164

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.03

> <nBM>
12

> <nX>
0

> <MAXDP>
0.218

> <nHDon>
0

> <PBT Index>
2.03

> <PBT Index Pred>
1.13

> <AD Eq_1>
0.037

> <PBT Index cat>
3

> <US EPA PBT Profiler>
1

$$$$
benzenamine, 2,6-dimethyl-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    1.0590   -0.0697    1.6892 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.2974    0.6748    0.7873 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1876    2.0520    0.9413 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.5711    2.7939    0.0429 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.2200    2.1580   -1.0096 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.1102    0.7805   -1.1638 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.8881    2.7376    2.0773 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.3515    0.0391   -0.2651 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.2326   -1.4475   -0.4309 C   0  0  0  0  0  0  0  0  0  9  0  0
  8  9  1  0
  8  6  4  0
  2  8  4  0
  3  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzenamine, 2,6-dimethyl-

> <CAS>
000087-62-7

> <Log BCF>
0

> <Log_inv_Tox>
3.72

> <GHLI>
-1.07

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.09

> <nBM>
6

> <nX>
0

> <MAXDP>
1.682

> <nHDon>
2

> <PBT Index>
-0.09

> <PBT Index Pred>
-1.05

> <AD Eq_1>
0.047

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
phenol, 2,4,6-trichloro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    2.2550    0.3085    0.7614 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.9600    0.7740    0.5629 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.6011    2.0410    1.0085 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.6937    2.5067    0.8102 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.6294    1.7049    0.1661 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.2705    0.4378   -0.2796 C   0  0  0  0  0  0  0  0  0  6  0  0
   -3.2385    2.2834   -0.0805 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    1.7645    3.0361    1.8086 Cl  0  0  0  0  0  0  0  0  0  8  0  0
    0.0244   -0.0275   -0.0811 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.4716   -1.6017   -0.6343 Cl  0  0  0  0  0  0  0  0  0 10  0  0
  9 10  1  0
  9  6  4  0
  2  9  4  0
  3  8  1  0
  5  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
phenol, 2,4,6-trichloro-

> <CAS>
000088-06-2

> <Log BCF>
0

> <Log_inv_Tox>
4.61

> <GHLI>
0.36

> <PC1 Scores PCA_A>
1.11

> <PC1 Scores PCA_B>
1.01

> <nBM>
6

> <nX>
3

> <MAXDP>
3.008

> <nHDon>
1

> <PBT Index>
1.01

> <PBT Index Pred>
1.19

> <AD Eq_1>
0.026

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzene, 1-methyl-2-nitro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    1.6306   -0.3807    0.7090 N   0  0  0  0  0  0  0  0  0  1  0  0
    2.1233   -0.0102    1.7032 O   0  0  0  0  0  0  0  0  0  2  0  0
    1.6266   -1.2218   -0.1125 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.5905    0.5474    0.2701 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.1972    1.7355    0.9167 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.8173    2.5110    0.3627 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.4506    2.1383   -0.8148 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.0672    0.9700   -1.4549 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.8017    2.2633    2.2076 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.0563    0.1895   -0.9105 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  8  4  0
  4 10  4  0
  5  9  1  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  1  4  1  0
  1  3  2  0
  1  2  2  0
M  END
> <Name>
benzene, 1-methyl-2-nitro-

> <CAS>
000088-72-2

> <Log BCF>
0

> <Log_inv_Tox>
3.47

> <GHLI>
-0.445

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.38

> <nBM>
8

> <nX>
0

> <MAXDP>
3.227

> <nHDon>
0

> <PBT Index>
-0.38

> <PBT Index Pred>
0.04

> <AD Eq_1>
0.018

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
phenol, 2-nitro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    1.6155   -0.3447    0.6870 N   0  0  0  0  0  0  0  0  0  1  0  0
    2.0621    0.1128    1.6700 O   0  0  0  0  0  0  0  0  0  2  0  0
    1.6398   -1.2130   -0.1053 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.5838    0.5268    0.2424 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.2406    1.6957    0.9269 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.8953    2.0804    2.0971 O   0  0  0  0  0  0  0  0  0  6  0  0
   -0.7788    2.5076    0.4409 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.4595    2.1654   -0.7210 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.1203    1.0042   -1.4031 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.1023    0.1906   -0.9205 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  9  4  0
  4 10  4  0
  8  9  4  0
  7  8  4  0
  5  7  4  0
  5  6  1  0
  4  5  4  0
  1  4  1  0
  1  3  2  0
  1  2  2  0
M  END
> <Name>
phenol, 2-nitro-

> <CAS>
000088-75-5

> <Log BCF>
0

> <Log_inv_Tox>
2.94

> <GHLI>
-0.9

> <PC1 Scores PCA_A>
-0.87

> <PC1 Scores PCA_B>
-0.59

> <nBM>
8

> <nX>
0

> <MAXDP>
3.067

> <nHDon>
1

> <PBT Index>
-0.59

> <PBT Index Pred>
-0.34

> <AD Eq_1>
0.015

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1,2-benzenedicarboxylic acid
  SciTegic01131010503D

 12 12  0  0  0  0            999 V2000
    1.1569   -1.4444    0.4677 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.8247   -0.3439    0.9215 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.1767   -0.0471    2.2171 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.0635    0.5834    0.0250 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.4043    1.8714    0.3464 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.0985    2.5938   -0.6206 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.3386    2.0772   -1.8861 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.8782    0.8093   -2.2025 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.2390    2.5854    1.6526 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.7184    3.7198    1.7565 O   0  0  0  0  0  0  0  0  0 10  0  0
    0.4124    2.0576    2.7424 O   0  0  0  0  0  0  0  0  0 11  0  0
   -0.1848    0.0779   -1.2485 C   0  0  0  0  0  0  0  0  0 12  0  0
 12  8  4  0
  4 12  4  0
  9 11  1  0
  9 10  2  0
  5  9  1  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
1,2-benzenedicarboxylic acid

> <CAS>
000088-99-3

> <Log BCF>
0

> <Log_inv_Tox>
3.94

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.47

> <nBM>
8

> <nX>
0

> <MAXDP>
3.463

> <nHDon>
2

> <PBT Index>
-0.47

> <PBT Index Pred>
-0.75

> <AD Eq_1>
0.046

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
phenol, 2-methoxy-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    1.2166   -0.2622    1.2403 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.3508    0.5670    0.5074 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1570    1.8811    0.9178 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.8181    2.3598    2.0434 O   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6958    2.7170    0.2057 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.3575    2.2398   -0.9199 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.1659    0.9264   -1.3328 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.3128    0.0912   -0.6200 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.2900   -1.5768    0.6689 C   0  0  0  0  0  0  0  0  0  9  0  0
  1  9  1  0
  8  7  4  0
  2  8  4  0
  6  7  4  0
  5  6  4  0
  3  5  4  0
  3  4  1  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
phenol, 2-methoxy-

> <CAS>
000090-05-1

> <Log BCF>
0

> <Log_inv_Tox>
3.3

> <GHLI>
-1.842

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.68

> <nBM>
6

> <nX>
0

> <MAXDP>
2.986

> <nHDon>
1

> <PBT Index>
-0.68

> <PBT Index Pred>
-0.76

> <AD Eq_1>
0.013

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
naphthalene, 1-methyl-
  SciTegic01131010503D

 11 12  0  0  0  0            999 V2000
    1.2420    0.2218   -0.0714 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.6798    1.4353    0.4493 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.7649    2.3215    1.0084 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.5855    1.9934    1.0462 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.0224    0.7805    0.5256 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.2310    3.6338    1.5726 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.0315    1.7596    0.4095 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.9441    0.8723   -0.1498 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.5056   -0.3401   -0.6699 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.1545   -0.6653   -0.6307 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.1085   -0.1054   -0.0333 C   0  0  0  0  0  0  0  0  0 11  0  0
 11  5  4  0
  1 11  4  0
 10  9  4  0
  1 10  4  0
  8  9  4  0
  7  8  4  0
  2  7  4  0
  3  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
naphthalene, 1-methyl-

> <CAS>
000090-12-0

> <Log BCF>
0

> <Log_inv_Tox>
4.8

> <GHLI>
-0.118

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.57

> <nBM>
11

> <nX>
0

> <MAXDP>
0.157

> <nHDon>
0

> <PBT Index>
0.57

> <PBT Index Pred>
0.91

> <AD Eq_1>
0.034

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
naphthalene
  SciTegic01131010503D

 10 11  0  0  0  0            999 V2000
    0.9373    0.5656   -0.0858 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.1526    1.6148    0.8017 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.4465    1.9419    1.1907 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.5251    1.2200    0.6923 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.3099    0.1713   -0.1948 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.0740    2.3365    1.2999 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.2199    2.0091    0.9107 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.4351    0.9603    0.0235 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.0159   -0.1561   -0.5840 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.3565    0.2384   -0.4749 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  8  4  0
  1 10  4  0
  9  5  4  0
  1  9  4  0
  7  8  4  0
  6  7  4  0
  2  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
naphthalene

> <CAS>
000091-20-3

> <Log BCF>
0

> <Log_inv_Tox>
4.32

> <GHLI>
-0.118

> <PC1 Scores PCA_A>
0.44

> <PC1 Scores PCA_B>
0.46

> <nBM>
11

> <nX>
0

> <MAXDP>
0.12

> <nHDon>
0

> <PBT Index>
0.46

> <PBT Index Pred>
0.92

> <AD Eq_1>
0.035

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
quinoline
  SciTegic01131010503D

 10 11  0  0  0  0            999 V2000
   -1.5045    0.9762   -0.8053 N   0  0  0  0  0  0  0  0  0  1  0  0
   -1.5922    2.0985   -0.0983 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.6419    2.3957    0.8726 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7376    3.5705    1.6095 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.7872    4.4513    1.3749 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.7385    4.1562    0.4046 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.4023    1.5101    1.0996 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.4636    0.3476    0.3435 C   0  0  0  0  0  0  0  0  0  8  0  0
   -2.6411    2.9807   -0.3315 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.5170    0.1073   -0.6124 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  8  4  0
  1 10  4  0
  9  6  4  0
  2  9  4  0
  7  8  4  0
  3  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
quinoline

> <CAS>
000091-22-5

> <Log BCF>
0

> <Log_inv_Tox>
3.84

> <GHLI>
-0.573

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.61

> <nBM>
11

> <nX>
0

> <MAXDP>
1.181

> <nHDon>
0

> <PBT Index>
-0.61

> <PBT Index Pred>
0.84

> <AD Eq_1>
0.023

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2-naphthalenamine
  SciTegic01131010503D

 11 12  0  0  0  0            999 V2000
    1.4098    0.5235   -0.2186 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.8340    1.3162    0.8427 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9064    2.0342    1.5886 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.4455    1.9597    1.2731 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.8694    1.1674    0.2121 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.2266    1.0929   -0.1041 N   0  0  0  0  0  0  0  0  0  6  0  0
    3.1859    1.3905    1.1580 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.1136    0.6723    0.4120 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.6895   -0.1200   -0.6490 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.3375   -0.1945   -0.9645 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.0581    0.4491   -0.5339 C   0  0  0  0  0  0  0  0  0 11  0  0
 11  5  4  0
  1 11  4  0
 10  9  4  0
  1 10  4  0
  8  9  4  0
  7  8  4  0
  2  7  4  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
2-naphthalenamine

> <CAS>
000091-59-8

> <Log BCF>
0

> <Log_inv_Tox>
4.03

> <GHLI>
-1.415

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.23

> <nBM>
11

> <nX>
0

> <MAXDP>
1.624

> <nHDon>
2

> <PBT Index>
0.23

> <PBT Index Pred>
0.03

> <AD Eq_1>
0.058

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
1,1'-biphenyl (PCB 0)
  SciTegic01131010503D

 12 13  0  0  0  0            999 V2000
    0.7813    0.1302    0.0652 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.5909   -1.0693   -0.1379 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.9089   -1.1013    0.3034 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.6791   -2.2425    0.1102 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.1311   -3.3516   -0.5244 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.8130   -3.3196   -0.9657 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.0429   -2.1785   -0.7725 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.3293    1.2393    0.6998 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.5592    2.3805    0.8931 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.7589    2.4124    0.4518 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.3069    1.3033   -0.1828 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.5367    0.1621   -0.3761 C   0  0  0  0  0  0  0  0  0 12  0  0
 12 11  4  0
  1 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  1  8  4  0
  7  6  4  0
  2  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
1,1'-biphenyl (PCB 0)

> <CAS>
000092-52-4

> <Log BCF>
0

> <Log_inv_Tox>
4.84

> <GHLI>
-0.573

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.91

> <nBM>
12

> <nX>
0

> <MAXDP>
0.12

> <nHDon>
0

> <PBT Index>
0.91

> <PBT Index Pred>
1.13

> <AD Eq_1>
0.038

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
1,1'-biphenyl -4,4'-diamine
  SciTegic01131010503D

 14 15  0  0  0  0            999 V2000
    2.8488   -0.7494   -0.7983 N   0  0  0  0  0  0  0  0  0  1  0  0
    1.8124   -0.0015   -0.2373 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.0887    0.9380    0.7496 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.0564    1.6829    1.3083 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.2519    1.4880    0.8800 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.3369    2.2710    1.4673 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.0607    3.2105    2.4542 C   0  0  0  0  0  0  0  0  0  7  0  0
   -2.0929    3.9554    3.0129 C   0  0  0  0  0  0  0  0  0  8  0  0
   -3.4012    3.7605    2.5846 C   0  0  0  0  0  0  0  0  0  9  0  0
   -4.4375    4.5084    3.1455 N   0  0  0  0  0  0  0  0  0 10  0  0
   -3.6775    2.8210    1.5977 C   0  0  0  0  0  0  0  0  0 11  0  0
   -2.6452    2.0761    1.0390 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.5281    0.5485   -0.1069 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.5041   -0.1964   -0.6656 C   0  0  0  0  0  0  0  0  0 14  0  0
 14 13  4  0
  2 14  4  0
  5 13  4  0
 12 11  4  0
  6 12  4  0
  9 11  4  0
  9 10  1  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
1,1'-biphenyl -4,4'-diamine

> <CAS>
000092-87-5

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
0

> <MAXDP>
1.609

> <nHDon>
4

> <PBT Index>
 --

> <PBT Index Pred>
-0.53

> <AD Eq_1>
0.221**

> <PBT Index cat>
1

> <US EPA PBT Profiler>
2

$$$$
acetic acid, (2,4-dichlorophenoxy)-
  SciTegic01131010503D

 13 13  0  0  0  0            999 V2000
    3.9674   -0.5078   -1.5376 O   0  0  0  0  0  0  0  0  0  1  0  0
    3.3712    0.1163   -0.6530 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.4050    1.5082   -0.6419 O   0  0  0  0  0  0  0  0  0  3  0  0
    2.6140   -0.6360    0.4233 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.9668    0.2769    1.3392 O   0  0  0  0  0  0  0  0  0  5  0  0
    0.7235    0.7781    0.8714 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.0341    1.6924    1.6602 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.1887    2.2019    1.2382 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.7292    1.7967    0.0236 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.0464    0.8809   -0.7678 C   0  0  0  0  0  0  0  0  0 10  0  0
   -3.2487    2.4299   -0.5010 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    0.7021    2.1975    3.1707 Cl  0  0  0  0  0  0  0  0  0 12  0  0
    0.1760    0.3726   -0.3437 C   0  0  0  0  0  0  0  0  0 13  0  0
 13 10  4  0
  6 13  4  0
  7 12  1  0
  9 11  1  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  1  0
  4  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid, (2,4-dichlorophenoxy)-

> <CAS>
000094-75-7

> <Log BCF>
0

> <Log_inv_Tox>
4.98

> <GHLI>
-1.144

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.56

> <nBM>
7

> <nX>
2

> <MAXDP>
3.157

> <nHDon>
1

> <PBT Index>
0.56

> <PBT Index Pred>
0.74

> <AD Eq_1>
0.019

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
2,4-dichlorophenoxybutyric acid
  SciTegic01131010503D

 15 15  0  0  0  0            999 V2000
    0.3023    7.5195    0.6708 O   0  0  0  0  0  0  0  0  0  1  0  0
   -0.3182    6.2766    0.5967 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.2567    6.1078   -0.1906 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.1528    5.1623    1.5005 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.5353    3.8054    1.2038 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.2040    3.3277   -0.2434 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.6172    1.9590   -0.4320 O   0  0  0  0  0  0  0  0  0  7  0  0
    0.4285    1.0501   -0.1168 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.6891    1.5040    0.2648 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.7047    0.6041    0.5618 C   0  0  0  0  0  0  0  0  0 10  0  0
    2.4644   -0.7610    0.4761 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.7265   -1.8810    0.8438 Cl  0  0  0  0  0  0  0  0  0 12  0  0
    1.2096   -1.2217    0.0931 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.1944   -0.3186   -0.2036 C   0  0  0  0  0  0  0  0  0 14  0  0
   -1.3609   -0.8991   -0.6806 Cl  0  0  0  0  0  0  0  0  0 15  0  0
 14 15  1  0
 14  8  4  0
 13 14  4  0
 11 13  4  0
 11 12  1  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  2  4  1  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
2,4-dichlorophenoxybutyric acid

> <CAS>
000094-82-6

> <Log BCF>
0

> <Log_inv_Tox>
5.37

> <GHLI>
-1.271

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.66

> <nBM>
7

> <nX>
2

> <MAXDP>
3.223

> <nHDon>
1

> <PBT Index>
0.66

> <PBT Index Pred>
0.74

> <AD Eq_1>
0.019

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzo b thiophene
  SciTegic01131010503D

  9 10  0  0  0  0            999 V2000
    0.1071   -1.1778    1.2905 S   0  0  0  0  0  0  0  0  0  1  0  0
    1.1620    0.0506    1.2609 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.5373    1.1454    0.7000 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7890    0.8942    0.3267 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.2189    2.3445    0.5522 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.5430    2.4000    0.9868 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.1650    1.2841    1.5535 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.4761    0.0817    1.6998 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.1707   -0.4235    0.6146 C   0  0  0  0  0  0  0  0  0  9  0  0
  9  4  4  0
  1  9  4  0
  8  7  4  0
  2  8  4  0
  6  7  4  0
  5  6  4  0
  3  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzo b thiophene

> <CAS>
000095-15-8

> <Log BCF>
0

> <Log_inv_Tox>
4.42

> <GHLI>
0.701

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.04

> <nBM>
10

> <nX>
0

> <MAXDP>
0.139

> <nHDon>
0

> <PBT Index>
1.04

> <PBT Index Pred>
0.7

> <AD Eq_1>
0.031

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,2-dimethyl-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    0.4125    0.6415    0.6838 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.1067    1.9750    0.9388 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.7299    2.6727    0.0747 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2611    2.0397   -1.0433 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9556    0.7076   -1.2981 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.6768    2.6675    2.1457 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.1192    0.0092   -0.4347 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.3163   -0.1215    1.6123 C   0  0  0  0  0  0  0  0  0  8  0  0
  1  8  1  0
  7  5  4  0
  1  7  4  0
  2  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,2-dimethyl-

> <CAS>
000095-47-6

> <Log BCF>
0

> <Log_inv_Tox>
3.81

> <GHLI>
0.222

> <PC1 Scores PCA_A>
-0.25

> <PC1 Scores PCA_B>
-0.01

> <nBM>
6

> <nX>
0

> <MAXDP>
0.12

> <nHDon>
0

> <PBT Index>
-0.01

> <PBT Index Pred>
-0.16

> <AD Eq_1>
0.025

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
phenol, 2-methyl-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.2371   -0.0588    1.5806 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.4129    0.6363    0.7022 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1103    1.9718    0.9427 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7137    2.6671    0.0649 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.2350    2.0265   -1.0537 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.9324    0.6909   -1.2943 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.6732    2.6627    2.1501 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.1084   -0.0043   -0.4163 C   0  0  0  0  0  0  0  0  0  8  0  0
  8  6  4  0
  2  8  4  0
  3  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
phenol, 2-methyl-

> <CAS>
000095-48-7

> <Log BCF>
0

> <Log_inv_Tox>
3.89

> <GHLI>
-3.134

> <PC1 Scores PCA_A>
-1.38

> <PC1 Scores PCA_B>
-1.22

> <nBM>
6

> <nX>
0

> <MAXDP>
2.919

> <nHDon>
1

> <PBT Index>
-1.22

> <PBT Index Pred>
-0.76

> <AD Eq_1>
0.013

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,2-dichloro-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    0.3850    0.6372    0.6281 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.0647    1.9583    0.9196 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.7654    2.6771    0.0667 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2752    2.0742   -1.0778 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9549    0.7529   -1.3693 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.6988    2.7062    2.3419 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -0.1248    0.0342   -0.5163 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.4166   -0.2548    1.6887 Cl  0  0  0  0  0  0  0  0  0  8  0  0
  1  8  1  0
  7  5  4  0
  1  7  4  0
  2  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,2-dichloro-

> <CAS>
000095-50-1

> <Log BCF>
0

> <Log_inv_Tox>
4.19

> <GHLI>
1.969

> <PC1 Scores PCA_A>
1.39

> <PC1 Scores PCA_B>
1.39

> <nBM>
6

> <nX>
2

> <MAXDP>
1.466

> <nHDon>
0

> <PBT Index>
1.39

> <PBT Index Pred>
1.04

> <AD Eq_1>
0.011

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzenamine, 2-chloro-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.1694   -0.0924    1.6005 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.3849    0.6178    0.6907 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.0713    1.9499    0.9357 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7102    2.6584    0.0300 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1780    2.0342   -1.1210 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.8644    0.7019   -1.3660 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.6532    2.7244    2.3662 Cl  0  0  0  0  0  0  0  0  0  7  0  0
   -0.0829   -0.0064   -0.4602 C   0  0  0  0  0  0  0  0  0  8  0  0
  8  6  4  0
  2  8  4  0
  3  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzenamine, 2-chloro-

> <CAS>
000095-51-2

> <Log BCF>
0

> <Log_inv_Tox>
4.35

> <GHLI>
-0.573

> <PC1 Scores PCA_A>
-0.37

> <PC1 Scores PCA_B>
-0.19

> <nBM>
6

> <nX>
1

> <MAXDP>
1.473

> <nHDon>
2

> <PBT Index>
-0.19

> <PBT Index Pred>
-0.39

> <AD Eq_1>
0.05

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzenamine, 2-methyl-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.2409   -0.0607    1.5828 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.4128    0.6362    0.7017 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1108    1.9721    0.9413 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7142    2.6667    0.0638 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.2371    2.0251   -1.0534 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.9351    0.6892   -1.2931 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.6754    2.6641    2.1473 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.1101   -0.0053   -0.4155 C   0  0  0  0  0  0  0  0  0  8  0  0
  8  6  4  0
  2  8  4  0
  3  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzenamine, 2-methyl-

> <CAS>
000095-53-4

> <Log BCF>
0

> <Log_inv_Tox>
3.25

> <GHLI>
-2.794

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.94

> <nBM>
6

> <nX>
0

> <MAXDP>
1.52

> <nHDon>
2

> <PBT Index>
-0.94

> <PBT Index Pred>
-1.04

> <AD Eq_1>
0.048

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,2,4-trimethyl-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    1.3638    0.4163    0.1254 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.4580    1.4844    1.0103 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.3236    2.2196    1.3344 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.9053    1.8881    0.7746 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9992    0.8188   -0.1112 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.3233    0.4525   -0.7218 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.1270    2.6887    1.1308 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.1358    0.0840   -0.4349 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.5875   -0.3778   -0.2251 C   0  0  0  0  0  0  0  0  0  9  0  0
  1  9  1  0
  8  5  4  0
  1  8  4  0
  4  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,2,4-trimethyl-

> <CAS>
000095-63-6

> <Log BCF>
0

> <Log_inv_Tox>
4.19

> <GHLI>
0.222

> <PC1 Scores PCA_A>
0.57

> <PC1 Scores PCA_B>
0.6

> <nBM>
6

> <nX>
0

> <MAXDP>
0.204

> <nHDon>
0

> <PBT Index>
0.6

> <PBT Index Pred>
-0.17

> <AD Eq_1>
0.024

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzene, 1,2,4,5-tetramethyl-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    1.1524    0.7381    0.4507 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.7643    1.8567    1.1818 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.5111    2.3847    1.0169 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.3996    1.7976    0.1233 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.0115    0.6790   -0.6077 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.9646    0.0366   -1.5765 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.7764    2.3764   -0.0475 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.7174    2.4991    2.1506 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.2639    0.1510   -0.4428 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.5292    0.1593    0.6215 C   0  0  0  0  0  0  0  0  0 10  0  0
  1 10  1  0
  9  5  4  0
  1  9  4  0
  2  8  1  0
  4  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,2,4,5-tetramethyl-

> <CAS>
000095-93-2

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
6

> <nX>
0

> <MAXDP>
0.241

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-0.17

> <AD Eq_1>
0.023

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzene, 1,2,4,5-tetrachloro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    1.1688    1.0254    0.2896 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.6946    2.0635    1.0835 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.6692    2.3271    1.1421 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.5584    1.5519    0.4064 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.0842    0.5138   -0.3874 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.1904   -0.4484   -1.3010 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -3.2534    1.8782    0.4783 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    1.8008    3.0258    1.9970 Cl  0  0  0  0  0  0  0  0  0  8  0  0
    0.2796    0.2502   -0.4461 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.8637    0.6992    0.2177 Cl  0  0  0  0  0  0  0  0  0 10  0  0
  1 10  1  0
  9  5  4  0
  1  9  4  0
  2  8  1  0
  4  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,2,4,5-tetrachloro-

> <CAS>
000095-94-3

> <Log BCF>
0

> <Log_inv_Tox>
5.8

> <GHLI>
2.544

> <PC1 Scores PCA_A>
3.44

> <PC1 Scores PCA_B>
2.97

> <nBM>
6

> <nX>
4

> <MAXDP>
1.5

> <nHDon>
0

> <PBT Index>
2.97

> <PBT Index Pred>
2.33

> <AD Eq_1>
0.028

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
phenol, 2,4,5-trichloro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    2.5792    0.8614    0.2035 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.2068    1.0732    0.2766 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.7024    2.0845    1.0863 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.6695    2.2972    1.1602 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.5366    1.4980    0.4238 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.0322    0.4868   -0.3860 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.1110   -0.5054   -1.3004 Cl  0  0  0  0  0  0  0  0  0  7  0  0
   -3.2416    1.7611    0.5144 Cl  0  0  0  0  0  0  0  0  0  8  0  0
    1.7811    3.0767    2.0007 Cl  0  0  0  0  0  0  0  0  0  9  0  0
    0.3397    0.2740   -0.4598 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  6  4  0
  2 10  4  0
  3  9  1  0
  5  8  1  0
  6  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
phenol, 2,4,5-trichloro-

> <CAS>
000095-95-4

> <Log BCF>
0

> <Log_inv_Tox>
5

> <GHLI>
-0.36

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.1

> <nBM>
6

> <nX>
3

> <MAXDP>
2.95

> <nHDon>
1

> <PBT Index>
1.1

> <PBT Index Pred>
1.19

> <AD Eq_1>
0.026

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
oxirane, phenyl-
  SciTegic01131010503D

  9 10  0  0  0  0            999 V2000
    0.9874   -2.0031    0.7578 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.6799   -0.7817    0.3718 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.6763    0.3364    0.2992 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.0771    1.6425    0.5568 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.1531    2.6794    0.4924 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.1726    2.4105    0.1708 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.5743    1.1046   -0.0863 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.6502    0.0679   -0.0219 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.3092   -1.8578   -0.6286 C   0  0  0  0  0  0  0  0  0  9  0  0
  9  2  1  0
  1  9  1  0
  8  7  4  0
  3  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
oxirane, phenyl-

> <CAS>
000096-09-3

> <Log BCF>
0

> <Log_inv_Tox>
3.56

> <GHLI>
-0.817

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.17

> <nBM>
6

> <nX>
0

> <MAXDP>
1.595

> <nHDon>
0

> <PBT Index>
-0.17

> <PBT Index Pred>
-0.27

> <AD Eq_1>
0.012

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
propane, 1,2,3-trichloro-
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
   -0.4569    0.7401   -0.3341 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    0.9339   -0.3497   -0.3997 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6914   -0.4103    0.9560 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5999   -0.9520    2.2351 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    2.3394    0.9466    1.3486 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.1275    2.2015    1.6368 Cl  0  0  0  0  0  0  0  0  0  6  0  0
  5  6  1  0
  3  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
propane, 1,2,3-trichloro-

> <CAS>
000096-18-4

> <Log BCF>
0

> <Log_inv_Tox>
3.41

> <GHLI>
1.969

> <PC1 Scores PCA_A>
-0.05

> <PC1 Scores PCA_B>
0.33

> <nBM>
0

> <nX>
3

> <MAXDP>
1.275

> <nHDon>
0

> <PBT Index>
0.33

> <PBT Index Pred>
0.41

> <AD Eq_1>
0.026

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
3-pentanone
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
    0.1641    0.8777   -0.0006 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.2558    0.2972   -0.0012 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.9196   -0.0552    1.2982 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.0379    0.4140    2.4699 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.9182   -0.0554   -1.3012 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.0351    0.4136   -2.4720 C   0  0  0  0  0  0  0  0  0  6  0  0
  5  6  1  0
  2  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
3-pentanone

> <CAS>
000096-22-0

> <Log BCF>
0

> <Log_inv_Tox>
1.75

> <GHLI>
-1.271

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.78

> <nBM>
1

> <nX>
0

> <MAXDP>
3.181

> <nHDon>
0

> <PBT Index>
-1.78

> <PBT Index Pred>
-1.47

> <AD Eq_1>
0.022

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, (1-methylethyl)-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    0.6895    0.3626    0.1924 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9607    1.6036    0.7586 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.0044    2.6042    0.7389 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2420    2.3649    0.1524 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.5140    1.1250   -0.4145 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.5487    0.1246   -0.3946 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.7360   -0.7214    0.2130 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.1290   -2.1353    0.1253 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.7481   -0.5489    1.3623 C   0  0  0  0  0  0  0  0  0  9  0  0
  7  9  1  0
  7  8  1  0
  1  7  1  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, (1-methylethyl)-

> <CAS>
000098-82-8

> <Log BCF>
0

> <Log_inv_Tox>
4.13

> <GHLI>
0.222

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.29

> <nBM>
6

> <nX>
0

> <MAXDP>
0.204

> <nHDon>
0

> <PBT Index>
0.29

> <PBT Index Pred>
-0.17

> <AD Eq_1>
0.024

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
ethanone, 1-phenyl-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    1.3098   -1.9503    0.0640 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.6617   -0.7861    0.2839 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.6798    0.2962    0.2193 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.0690    1.6083    0.4656 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.1329    2.6344    0.4033 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.1923    2.3483    0.0949 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.5814    1.0363   -0.1513 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.6453    0.0103   -0.0891 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.0955   -0.4858    0.6164 C   0  0  0  0  0  0  0  0  0  9  0  0
  2  9  1  0
  8  7  4  0
  3  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
ethanone, 1-phenyl-

> <CAS>
000098-86-2

> <Log BCF>
0

> <Log_inv_Tox>
2.87

> <GHLI>
-0.793

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.19

> <nBM>
7

> <nX>
0

> <MAXDP>
3.645

> <nHDon>
0

> <PBT Index>
-0.19

> <PBT Index Pred>
-0.21

> <AD Eq_1>
0.021

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzene, nitro-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    1.9180   -0.5683    0.3407 N   0  0  0  0  0  0  0  0  0  1  0  0
    2.6425   -0.1423    1.1628 O   0  0  0  0  0  0  0  0  0  2  0  0
    1.6638   -1.4058   -0.4444 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.8674    0.3509    0.2578 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.8645    1.4795    1.0703 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.1799    2.3933    0.9879 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.2221    2.1790    0.0929 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.2197    1.0508   -0.7197 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.1752    0.1370   -0.6372 C   0  0  0  0  0  0  0  0  0  9  0  0
  9  8  4  0
  4  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  1  4  1  0
  1  3  2  0
  1  2  2  0
M  END
> <Name>
benzene, nitro-

> <CAS>
000098-95-3

> <Log BCF>
0

> <Log_inv_Tox>
3.02

> <GHLI>
0.296

> <PC1 Scores PCA_A>
-1.11

> <PC1 Scores PCA_B>
-0.63

> <nBM>
8

> <nX>
0

> <MAXDP>
3.006

> <nHDon>
0

> <PBT Index>
-0.63

> <PBT Index Pred>
0.06

> <AD Eq_1>
0.016

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, 1-methyl-4-nitro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    2.1779   -0.6230   -0.0515 N   0  0  0  0  0  0  0  0  0  1  0  0
    3.0536   -0.2316    0.6284 O   0  0  0  0  0  0  0  0  0  2  0  0
    1.7887   -1.3885   -0.8546 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.0909    0.2127    0.2236 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.2221    1.2430    1.1483 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.1416    2.0739    1.4219 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.0705    1.8746    0.7707 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.2023    0.8447   -0.1539 C   0  0  0  0  0  0  0  0  0  8  0  0
   -2.2369    2.7714    1.0660 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.1217    0.0140   -0.4273 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  8  4  0
  4 10  4  0
  7  9  1  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  1  4  1  0
  1  3  2  0
  1  2  2  0
M  END
> <Name>
benzene, 1-methyl-4-nitro-

> <CAS>
000099-99-0

> <Log BCF>
0

> <Log_inv_Tox>
3.61

> <GHLI>
-0.445

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.5

> <nBM>
8

> <nX>
0

> <MAXDP>
3.118

> <nHDon>
0

> <PBT Index>
-0.5

> <PBT Index Pred>
0.05

> <AD Eq_1>
0.017

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
phenol, 4-nitro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    2.1921   -0.8712   -0.0071 N   0  0  0  0  0  0  0  0  0  1  0  0
    2.9870   -0.7431    0.8497 O   0  0  0  0  0  0  0  0  0  2  0  0
    1.8410   -1.4241   -0.9834 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.2006    0.0780    0.2602 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.3161    0.9120    1.3669 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.3305    1.8556    1.6327 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.7711    1.9656    0.7917 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.7572    2.9096    1.0575 O   0  0  0  0  0  0  0  0  0  8  0  0
   -0.8872    1.1321   -0.3150 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.0985    0.1885   -0.5806 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  9  4  0
  4 10  4  0
  7  9  4  0
  7  8  1  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  1  4  1  0
  1  3  2  0
  1  2  2  0
M  END
> <Name>
phenol, 4-nitro-

> <CAS>
000100-02-7

> <Log BCF>
0

> <Log_inv_Tox>
3.49

> <GHLI>
-0.9

> <PC1 Scores PCA_A>
-1.16

> <PC1 Scores PCA_B>
-0.81

> <nBM>
8

> <nX>
0

> <MAXDP>
3.036

> <nHDon>
1

> <PBT Index>
-0.81

> <PBT Index Pred>
-0.33

> <AD Eq_1>
0.015

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, ethyl-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    0.7748    0.4367    0.3881 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9840    1.7689    0.7269 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.0255    2.7045    0.5308 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2461    2.3088   -0.0045 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.4568    0.9771   -0.3438 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.4469    0.0418   -0.1476 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.8758   -0.5703    0.6044 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.4173   -1.9740    0.1582 C   0  0  0  0  0  0  0  0  0  8  0  0
  7  8  1  0
  1  7  1  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, ethyl-

> <CAS>
000100-41-4

> <Log BCF>
0

> <Log_inv_Tox>
4.01

> <GHLI>
0.222

> <PC1 Scores PCA_A>
-0.17

> <PC1 Scores PCA_B>
0.05

> <nBM>
6

> <nX>
0

> <MAXDP>
0.162

> <nHDon>
0

> <PBT Index>
0.05

> <PBT Index Pred>
-0.16

> <AD Eq_1>
0.024

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzene, ethenyl-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.4573    0.0054    0.3702 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.4903   -0.8538    0.7276 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.8126   -0.4653    0.5441 C   0  0  0  0  0  0  0  0  0  3  0  0
    4.1020    0.7825    0.0032 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.0691    1.6419   -0.3542 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.7469    1.2534   -0.1707 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.0664   -0.4055    0.5642 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.9264    0.4137    0.2236 C   0  0  0  0  0  0  0  0  0  8  0  0
  7  8  2  0
  1  7  1  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, ethenyl-

> <CAS>
000100-42-5

> <Log BCF>
0

> <Log_inv_Tox>
4.41

> <GHLI>
-1.07

> <PC1 Scores PCA_A>
-0.36

> <PC1 Scores PCA_B>
-0.24

> <nBM>
7

> <nX>
0

> <MAXDP>
0.631

> <nHDon>
0

> <PBT Index>
-0.24

> <PBT Index Pred>
0.02

> <AD Eq_1>
0.019

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzenemethanol
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    3.0598   -0.1899    0.6379 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.7970   -0.7893    0.3391 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.7484    0.2790    0.2439 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.0947    1.6112    0.4399 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.1232    2.6019    0.3518 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.1944    2.2602    0.0677 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.5404    0.9278   -0.1283 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.5689   -0.0630   -0.0402 C   0  0  0  0  0  0  0  0  0  8  0  0
  8  7  4  0
  3  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
benzenemethanol

> <CAS>
000100-51-6

> <Log BCF>
0

> <Log_inv_Tox>
3.14

> <GHLI>
-2.297

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.77

> <nBM>
6

> <nX>
0

> <MAXDP>
2.538

> <nHDon>
1

> <PBT Index>
-0.77

> <PBT Index Pred>
-0.73

> <AD Eq_1>
0.012

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, methoxy-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.8112   -0.5334    0.5909 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7838    0.4036    0.3859 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9963    1.7345    0.7284 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.0084    2.6755    0.5327 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.2295    2.2873   -0.0066 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.4452    0.9577   -0.3501 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.4399    0.0173   -0.1541 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.4092   -1.8488    0.1796 C   0  0  0  0  0  0  0  0  0  8  0  0
  1  8  1  0
  7  6  4  0
  2  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzene, methoxy-

> <CAS>
000100-66-3

> <Log BCF>
0

> <Log_inv_Tox>
3.35

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.23

> <nBM>
6

> <nX>
0

> <MAXDP>
1.414

> <nHDon>
0

> <PBT Index>
-0.23

> <PBT Index Pred>
-0.26

> <AD Eq_1>
0.012

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,1'-oxybis-
  SciTegic01131010503D

 13 14  0  0  0  0            999 V2000
    1.7345   -0.5611    0.5584 O   0  0  0  0  0  0  0  0  0  1  0  0
    3.1424   -0.2160    0.3950 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.0583   -1.2472    0.5815 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.4247   -1.0268    0.4496 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.8970    0.2387    0.1266 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.9959    1.2784   -0.0627 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.6314    1.0488    0.0712 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.6234    0.3716    0.4064 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.7416    1.7229    0.0844 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.3816    2.5328   -0.0383 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.6480    1.9987    0.1609 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.7816    0.6542    0.4823 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.6527   -0.1483    0.6029 C   0  0  0  0  0  0  0  0  0 13  0  0
 13 12  4  0
  8 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  1  8  1  0
  7  6  4  0
  2  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzene, 1,1'-oxybis-

> <CAS>
000101-84-8

> <Log BCF>
0

> <Log_inv_Tox>
4.63

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
0.92

> <PC1 Scores PCA_B>
0.78

> <nBM>
12

> <nX>
0

> <MAXDP>
2.078

> <nHDon>
0

> <PBT Index>
0.78

> <PBT Index Pred>
0.99

> <AD Eq_1>
0.024

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzene, propyl-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    0.6166    0.5247    0.4830 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.0391    1.8488    0.4348 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1162    2.8741    0.2614 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2367    2.5791    0.1394 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.6650    1.2579    0.1933 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.7406    0.2342    0.3669 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.6546   -0.5733    0.6876 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.1132   -2.0092    0.4274 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.8982   -2.2641   -1.0895 C   0  0  0  0  0  0  0  0  0  9  0  0
  8  9  1  0
  7  8  1  0
  1  7  1  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, propyl-

> <CAS>
000103-65-1

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
6

> <nX>
0

> <MAXDP>
0.201

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-0.17

> <AD Eq_1>
0.023

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzeneacetic acid
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    3.8000   -1.4409    0.8457 O   0  0  0  0  0  0  0  0  0  1  0  0
    2.9876   -0.6049    0.4350 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.4590    0.4683   -0.3186 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.4972   -0.8364    0.7053 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.5363    0.3018    0.3487 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.9800    1.5723   -0.0050 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.0707    2.5778   -0.3129 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.2937    2.3184   -0.2667 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.7440    1.0528    0.0894 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.8310    0.0505    0.3970 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  9  4  0
  5 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
benzeneacetic acid

> <CAS>
000103-82-2

> <Log BCF>
0

> <Log_inv_Tox>
3.55

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.29

> <nBM>
7

> <nX>
0

> <MAXDP>
3.169

> <nHDon>
1

> <PBT Index>
-0.29

> <PBT Index Pred>
-0.56

> <AD Eq_1>
0.015

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
phenol, 2,4-dimethyl-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    2.3426    0.1721    0.9024 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.0757    0.6468    0.5809 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.6451    1.8710    1.0796 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.6213    2.3461    0.7585 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.4570    1.5965   -0.0615 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.0267    0.3721   -0.5605 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.8239    2.1091   -0.4081 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.5475    2.6796    1.9646 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.2399   -0.1028   -0.2392 C   0  0  0  0  0  0  0  0  0  9  0  0
  9  6  4  0
  2  9  4  0
  3  8  1  0
  5  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
phenol, 2,4-dimethyl-

> <CAS>
000105-67-9

> <Log BCF>
0

> <Log_inv_Tox>
3.87

> <GHLI>
-1.842

> <PC1 Scores PCA_A>
-0.19

> <PC1 Scores PCA_B>
-0.19

> <nBM>
6

> <nX>
0

> <MAXDP>
3.044

> <nHDon>
1

> <PBT Index>
-0.19

> <PBT Index Pred>
-0.77

> <AD Eq_1>
0.013

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,4-dimethyl-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.2293    0.3620    0.1020 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.3459    1.6510    0.6100 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.2057    2.3675    0.9556 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0509    1.7949    0.7931 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1675    0.5059    0.2851 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.2815    2.5684    1.1661 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.0273   -0.2106   -0.0605 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.4599   -0.4115   -0.2710 C   0  0  0  0  0  0  0  0  0  8  0  0
  1  8  1  0
  7  5  4  0
  1  7  4  0
  4  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,4-dimethyl-

> <CAS>
000106-42-3

> <Log BCF>
0

> <Log_inv_Tox>
4.08

> <GHLI>
0.222

> <PC1 Scores PCA_A>
-0.07

> <PC1 Scores PCA_B>
0.12

> <nBM>
6

> <nX>
0

> <MAXDP>
0.12

> <nHDon>
0

> <PBT Index>
0.12

> <PBT Index Pred>
-0.16

> <AD Eq_1>
0.025

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,4-dichloro-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.2232    0.3683    0.0697 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.3479    1.6527    0.5872 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.2139    2.3632    0.9644 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0446    1.7889    0.8240 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1694    0.5044    0.3065 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.4539    2.6718    1.2928 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -0.0353   -0.2060   -0.0707 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.6325   -0.5146   -0.3991 Cl  0  0  0  0  0  0  0  0  0  8  0  0
  1  8  1  0
  7  5  4  0
  1  7  4  0
  4  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,4-dichloro-

> <CAS>
000106-46-7

> <Log BCF>
0

> <Log_inv_Tox>
4.56

> <GHLI>
1.969

> <PC1 Scores PCA_A>
1.71

> <PC1 Scores PCA_B>
1.63

> <nBM>
6

> <nX>
2

> <MAXDP>
1.442

> <nHDon>
0

> <PBT Index>
1.63

> <PBT Index Pred>
1.04

> <AD Eq_1>
0.011

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
benzenamine, 4-chloro-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    2.4006   -0.3156   -0.3928 N   0  0  0  0  0  0  0  0  0  1  0  0
    1.2593    0.3724    0.0220 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.3738    1.6530    0.5512 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.2369    2.3384    0.9644 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.0142    1.7430    0.8482 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.1287    0.4623    0.3189 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.4271    2.5947    1.3616 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    0.0082   -0.2230   -0.0942 C   0  0  0  0  0  0  0  0  0  8  0  0
  8  6  4  0
  2  8  4  0
  5  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzenamine, 4-chloro-

> <CAS>
000106-47-8

> <Log BCF>
0

> <Log_inv_Tox>
3.61

> <GHLI>
-1.768

> <PC1 Scores PCA_A>
-1.26

> <PC1 Scores PCA_B>
-0.98

> <nBM>
6

> <nX>
1

> <MAXDP>
1.445

> <nHDon>
2

> <PBT Index>
-0.98

> <PBT Index Pred>
-0.38

> <AD Eq_1>
0.051

> <PBT Index cat>
1

> <US EPA PBT Profiler>
2

$$$$
1,3-butadiene
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.1623    0.0285   -0.4102 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.1651   -0.4097    0.0299 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7711    0.2026    1.0455 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7715    1.0419    0.2027 C   0  0  0  0  0  0  0  0  0  4  0  0
  1  4  2  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
1,3-butadiene

> <CAS>
000106-99-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
2

> <nX>
0

> <MAXDP>
0.361

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.04

> <AD Eq_1>
0.024

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2-propenal
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
    1.7312    0.2066   -0.9940 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.1786   -0.4017   -0.0707 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.1476    0.0124    0.3863 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7581    1.0441   -0.1926 C   0  0  0  0  0  0  0  0  0  4  0  0
  3  4  2  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
2-propenal

> <CAS>
000107-02-8

> <Log BCF>
0

> <Log_inv_Tox>
6.52

> <GHLI>
-2.794

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.39

> <nBM>
2

> <nX>
0

> <MAXDP>
2.056

> <nHDon>
0

> <PBT Index>
-0.39

> <PBT Index Pred>
-1.17

> <AD Eq_1>
0.015

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
ethane, 1,2-dichloro-
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.4833   -0.2028   -0.6260 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    1.1689    0.3150   -0.2744 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6322   -0.3146    1.0520 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5584    0.2036    2.3558 Cl  0  0  0  0  0  0  0  0  0  4  0  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethane, 1,2-dichloro-

> <CAS>
000107-06-2

> <Log BCF>
0

> <Log_inv_Tox>
2.86

> <GHLI>
2.204

> <PC1 Scores PCA_A>
-0.87

> <PC1 Scores PCA_B>
-0.25

> <nBM>
0

> <nX>
2

> <MAXDP>
0.943

> <nHDon>
0

> <PBT Index>
-0.25

> <PBT Index Pred>
-0.22

> <AD Eq_1>
0.021

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
propanenitrile
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
    0.2461   -0.1154   -0.0005 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.3969   -0.0942   -0.0001 N   0  0  0  0  0  0  0  0  0  2  0  0
   -1.2163   -0.1423   -0.0009 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.7560    1.2998   -0.0013 C   0  0  0  0  0  0  0  0  0  4  0  0
  3  4  1  0
  1  3  1  0
  1  2  3  0
M  END
> <Name>
propanenitrile

> <CAS>
000107-12-0

> <Log BCF>
0

> <Log_inv_Tox>
1.56

> <GHLI>
0.48

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.56

> <nBM>
1

> <nX>
0

> <MAXDP>
1.625

> <nHDon>
0

> <PBT Index>
-1.56

> <PBT Index Pred>
-1.35

> <AD Eq_1>
0.017

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2-propenenitrile
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
    1.2149   -0.0724   -0.0007 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.3659   -0.0728   -0.0016 N   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2093   -0.0718    0.0005 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.8741    1.0816    0.0020 C   0  0  0  0  0  0  0  0  0  4  0  0
  3  4  2  0
  1  3  1  0
  1  2  3  0
M  END
> <Name>
2-propenenitrile

> <CAS>
000107-13-1

> <Log BCF>
0

> <Log_inv_Tox>
2.48

> <GHLI>
-1.271

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.87

> <nBM>
2

> <nX>
0

> <MAXDP>
1.507

> <nHDon>
0

> <PBT Index>
-0.87

> <PBT Index Pred>
-1.13

> <AD Eq_1>
0.015

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2-propen-1-ol
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
    1.7378    1.1682    0.0028 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.2521   -0.1768   -0.0004 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2494   -0.1676   -0.0017 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.9081    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  4  0  0
  3  4  2  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
2-propen-1-ol

> <CAS>
000107-18-6

> <Log BCF>
0

> <Log_inv_Tox>
5.26

> <GHLI>
-2.297

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.89

> <nBM>
1

> <nX>
0

> <MAXDP>
1.757

> <nHDon>
1

> <PBT Index>
-0.89

> <PBT Index Pred>
-1.75

> <AD Eq_1>
0.018

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1,2-ethanediol
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.2962   -0.1896   -0.5033 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.0319    0.2724   -0.2442 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5087   -0.2730    1.1144 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.6323    0.1867    2.1463 O   0  0  0  0  0  0  0  0  0  4  0  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1,2-ethanediol

> <CAS>
000107-21-1

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
1.625

> <nHDon>
2

> <PBT Index>
 --

> <PBT Index Pred>
-2.34

> <AD Eq_1>
0.054

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
methane, chloromethoxy-
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.2568   -0.0945   -0.3067 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.1642   -0.2430   -0.2389 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7118    0.0558    1.4146 Cl  0  0  0  0  0  0  0  0  0  3  0  0
   -0.6178    1.2352    0.0767 C   0  0  0  0  0  0  0  0  0  4  0  0
  1  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
methane, chloromethoxy-

> <CAS>
000107-30-2

> <Log BCF>
0

> <Log_inv_Tox>
2.31

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.05

> <nBM>
0

> <nX>
1

> <MAXDP>
0.853

> <nHDon>
0

> <PBT Index>
-2.05

> <PBT Index Pred>
-0.86

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
formic acid, methyl ester
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.1673    0.2476   -0.1314 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.8557   -0.4422   -0.0489 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.9057   -0.0446    0.7774 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.5727    1.1869    1.4260 C   0  0  0  0  0  0  0  0  0  4  0  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
formic acid, methyl ester

> <CAS>
000107-31-3

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
1.951

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.37

> <AD Eq_1>
0.017

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2-pentanone
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
   -0.3333   -0.9613   -0.3708 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.6912   -0.2957   -0.1840 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.0799    0.0775    1.2452 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.2123    1.1418    1.3401 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.6903    2.5531    0.9530 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.5992   -0.0046   -1.3593 C   0  0  0  0  0  0  0  0  0  6  0  0
  2  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
2-pentanone

> <CAS>
000107-87-9

> <Log BCF>
0

> <Log_inv_Tox>
2.51

> <GHLI>
-1.271

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.44

> <nBM>
1

> <nX>
0

> <MAXDP>
3.044

> <nHDon>
0

> <PBT Index>
-1.44

> <PBT Index Pred>
-1.46

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
butanoic acid
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
   -0.2659   -1.0218    0.3738 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.6969   -0.2779    0.1559 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.4657    0.1818    1.2246 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.0652    0.0663   -1.2710 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.2180    1.0986   -1.3356 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.7559    2.4648   -0.7789 C   0  0  0  0  0  0  0  0  0  6  0  0
  5  6  1  0
  4  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
butanoic acid

> <CAS>
000107-92-6

> <Log BCF>
0

> <Log_inv_Tox>
2.59

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.69

> <nBM>
1

> <nX>
0

> <MAXDP>
2.599

> <nHDon>
1

> <PBT Index>
-1.69

> <PBT Index Pred>
-1.81

> <AD Eq_1>
0.017

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetic acid ethenyl ester
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
    0.9024    2.1394    0.1333 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.5738    1.1123   -0.0178 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9980   -0.1958   -0.1117 O   0  0  0  0  0  0  0  0  0  3  0  0
   -0.4275   -0.3329   -0.0276 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.2911    0.6702    0.1343 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.0664    1.2424   -0.1073 C   0  0  0  0  0  0  0  0  0  6  0  0
  2  6  1  0
  4  5  2  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid ethenyl ester

> <CAS>
000108-05-4

> <Log BCF>
0

> <Log_inv_Tox>
2.43

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.44

> <nBM>
2

> <nX>
0

> <MAXDP>
2.75

> <nHDon>
0

> <PBT Index>
-1.44

> <PBT Index Pred>
-1.22

> <AD Eq_1>
0.017

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2-pentanone, 4-methyl-
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
   -0.1226   -1.2517   -0.4905 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.6856   -0.3440   -0.2652 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.8577    0.1200    1.2110 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.8760    1.2775    1.5679 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.4954    2.6576    0.9717 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.3603    0.9150    1.3020 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.4396    0.2387   -1.4479 C   0  0  0  0  0  0  0  0  0  7  0  0
  2  7  1  0
  4  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
2-pentanone, 4-methyl-

> <CAS>
000108-10-1

> <Log BCF>
0

> <Log_inv_Tox>
2.28

> <GHLI>
-1.271

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.39

> <nBM>
1

> <nX>
0

> <MAXDP>
3.254

> <nHDon>
0

> <PBT Index>
-1.39

> <PBT Index Pred>
-1.47

> <AD Eq_1>
0.023

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,3-dimethyl-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.0378    0.4662    0.4788 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.1107    1.7293    1.0554 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.0705    2.6349    0.8792 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0425    2.2773    0.1265 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1151    1.0141   -0.4499 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.3162    0.6280   -1.2623 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.0751    0.1084   -0.2739 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.1603   -0.5112    0.6688 C   0  0  0  0  0  0  0  0  0  8  0  0
  1  8  1  0
  7  5  4  0
  1  7  4  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,3-dimethyl-

> <CAS>
000108-38-3

> <Log BCF>
0

> <Log_inv_Tox>
3.82

> <GHLI>
0.222

> <PC1 Scores PCA_A>
-0.22

> <PC1 Scores PCA_B>
0.01

> <nBM>
6

> <nX>
0

> <MAXDP>
0.167

> <nHDon>
0

> <PBT Index>
0.01

> <PBT Index Pred>
-0.16

> <AD Eq_1>
0.024

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
dichloro-di-isopropyl ether
  SciTegic01131010503D

  9  8  0  0  0  0            999 V2000
   -0.5887    0.0380    0.1206 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.6147   -0.7110   -0.2698 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7307   -0.7908    0.7977 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.0639   -1.4475    2.2955 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    1.1464   -0.2516   -1.6457 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.6336    1.5302    0.0336 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.2637    2.3800    1.0141 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.9986    2.3023    0.6693 Cl  0  0  0  0  0  0  0  0  0  8  0  0
   -2.0912    1.9198    0.3383 C   0  0  0  0  0  0  0  0  0  9  0  0
  6  9  1  0
  7  8  1  0
  6  7  1  0
  1  6  1  0
  2  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
dichloro-di-isopropyl ether

> <CAS>
000108-60-1

> <Log BCF>
0

> <Log_inv_Tox>
3.27

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.57

> <nBM>
0

> <nX>
2

> <MAXDP>
1.785

> <nHDon>
0

> <PBT Index>
-0.57

> <PBT Index Pred>
-0.28

> <AD Eq_1>
0.018

> <PBT Index cat>
1

> <US EPA PBT Profiler>
2

$$$$
benzene, 1,3,5-trimethyl-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    0.9843    0.2870    0.5431 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.2516    1.6450    0.6751 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.3213    2.5817    0.2392 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.8760    2.1609   -0.3285 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1429    0.8028   -0.4603 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.4348    0.3484   -1.0729 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.6095    4.0471    0.3814 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.2129   -0.1343   -0.0245 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.9880   -0.7240    1.0134 C   0  0  0  0  0  0  0  0  0  9  0  0
  1  9  1  0
  8  5  4  0
  1  8  4  0
  3  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,3,5-trimethyl-

> <CAS>
000108-67-8

> <Log BCF>
0

> <Log_inv_Tox>
4.61

> <GHLI>
0.222

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.88

> <nBM>
6

> <nX>
0

> <MAXDP>
0.188

> <nHDon>
0

> <PBT Index>
0.88

> <PBT Index Pred>
-0.17

> <AD Eq_1>
0.024

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzene, 1,3,5-trichloro-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    0.9694    0.2762    0.5506 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.2533    1.6311    0.6799 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.3371    2.5785    0.2371 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.8629    2.1711   -0.3349 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1466    0.8162   -0.4642 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.6376    0.3099   -1.1750 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    0.6897    4.2621    0.3978 Cl  0  0  0  0  0  0  0  0  0  7  0  0
   -0.2305   -0.1314   -0.0214 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.1078   -0.9012    1.1007 Cl  0  0  0  0  0  0  0  0  0  9  0  0
  1  9  1  0
  8  5  4  0
  1  8  4  0
  3  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,3,5-trichloro-

> <CAS>
000108-70-3

> <Log BCF>
0

> <Log_inv_Tox>
5.07

> <GHLI>
1.969

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.25

> <nBM>
6

> <nX>
3

> <MAXDP>
1.47

> <nHDon>
0

> <PBT Index>
2.25

> <PBT Index Pred>
1.69

> <AD Eq_1>
0.017

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
benzene, bromo-
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    0.8474    0.4683    0.4300 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9685    1.8146    0.7556 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.0897    2.6849    0.5188 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2689    2.2087   -0.0434 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.3900    0.8623   -0.3690 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.3318   -0.0080   -0.1322 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.2941   -0.7215    0.7537 Br  0  0  0  0  0  0  0  0  0  7  0  0
  1  7  1  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, bromo-

> <CAS>
000108-86-1

> <Log BCF>
0

> <Log_inv_Tox>
4.01

> <GHLI>
1.725

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.82

> <nBM>
6

> <nX>
1

> <MAXDP>
0.561

> <nHDon>
0

> <PBT Index>
0.82

> <PBT Index Pred>
0.46

> <AD Eq_1>
0.016

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
cyclohexane, methyl-
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    0.1095    0.7170    0.7242 C   0  0  0  0  0  0  0  0  0  1  0  0
   -0.0682    2.1535    1.2302 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9367    3.0845    0.4815 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.5333    2.3799   -0.7771 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.3893    1.7742   -1.5990 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.3084    0.6548   -0.7746 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.7614   -0.2651    1.5298 C   0  0  0  0  0  0  0  0  0  7  0  0
  1  7  1  0
  6  5  1  0
  1  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
cyclohexane, methyl-

> <CAS>
000108-87-2

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0.36

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.47

> <AD Eq_1>
0.029

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, methyl-
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    0.8986    0.4451    0.4453 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.0036    1.7956    0.7588 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.0647    2.6511    0.5135 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2378    2.1561   -0.0453 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.3426    0.8055   -0.3587 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.2744   -0.0501   -0.1134 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.0516   -0.4784    0.7101 C   0  0  0  0  0  0  0  0  0  7  0  0
  1  7  1  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, methyl-

> <CAS>
000108-88-3

> <Log BCF>
0

> <Log_inv_Tox>
3.41

> <GHLI>
0.222

> <PC1 Scores PCA_A>
-0.58

> <PC1 Scores PCA_B>
-0.25

> <nBM>
6

> <nX>
0

> <MAXDP>
0.083

> <nHDon>
0

> <PBT Index>
-0.25

> <PBT Index Pred>
-0.16

> <AD Eq_1>
0.025

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
pyridine, 4-methyl-
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    1.5461    0.8801    0.1372 N   0  0  0  0  0  0  0  0  0  1  0  0
    1.3095    2.1095    0.5852 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.0152    2.5162    0.8888 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0305    1.6197    0.7177 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7527    0.3432    0.2486 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.4400    2.0242    1.0353 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.5641    0.0004   -0.0362 C   0  0  0  0  0  0  0  0  0  7  0  0
  7  5  4  0
  1  7  4  0
  4  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
pyridine, 4-methyl-

> <CAS>
000108-89-4

> <Log BCF>
0

> <Log_inv_Tox>
2.36

> <GHLI>
0.944

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.31

> <nBM>
6

> <nX>
0

> <MAXDP>
0.846

> <nHDon>
0

> <PBT Index>
-0.31

> <PBT Index Pred>
-0.21

> <AD Eq_1>
0.016

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzene, chloro-
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    0.8713    0.4594    0.4356 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9840    1.8074    0.7573 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.0794    2.6705    0.5175 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2553    2.1854   -0.0440 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.3680    0.8374   -0.3656 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.3046   -0.0257   -0.1258 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.1928   -0.6132    0.7336 Cl  0  0  0  0  0  0  0  0  0  7  0  0
  1  7  1  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, chloro-

> <CAS>
000108-90-7

> <Log BCF>
0

> <Log_inv_Tox>
3.82

> <GHLI>
1.725

> <PC1 Scores PCA_A>
0.65

> <PC1 Scores PCA_B>
0.82

> <nBM>
6

> <nX>
1

> <MAXDP>
1.429

> <nHDon>
0

> <PBT Index>
0.82

> <PBT Index Pred>
0.39

> <AD Eq_1>
0.009

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
cyclohexanamine
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
   -0.3524   -0.6961   -0.0428 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.5668    0.3138    0.5339 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2405    1.5319    1.0002 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0930    2.0997   -0.1963 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.4345    1.8142   -1.5900 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.0750    1.9431   -1.4517 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.6337    0.8290   -0.4971 C   0  0  0  0  0  0  0  0  0  7  0  0
  7  6  1  0
  2  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
cyclohexanamine

> <CAS>
000108-91-8

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
1.635

> <nHDon>
2

> <PBT Index>
 --

> <PBT Index Pred>
-2.34

> <AD Eq_1>
0.054

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
cyclohexanol
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
   -0.2779   -0.6881   -0.2165 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.5400    0.2631    0.4914 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.3433    1.4085    1.0010 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.1347    2.0459   -0.2007 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.3876    1.8714   -1.5671 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.1060    2.0477   -1.3333 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.6517    0.8981   -0.4167 C   0  0  0  0  0  0  0  0  0  7  0  0
  7  6  1  0
  2  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
cyclohexanol

> <CAS>
000108-93-0

> <Log BCF>
0

> <Log_inv_Tox>
2.15

> <GHLI>
-2.297

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.77

> <nBM>
0

> <nX>
0

> <MAXDP>
2.909

> <nHDon>
1

> <PBT Index>
-1.77

> <PBT Index Pred>
-2.05

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
cyclohexanone
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    0.5341    0.8111    0.5150 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.4240    0.2019   -0.0883 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.7913    0.0778    0.5630 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.8724   -0.4741   -0.3879 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.3412   -1.6684   -1.1831 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.2651   -1.1100   -2.1164 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.0458   -0.6128   -1.3141 C   0  0  0  0  0  0  0  0  0  7  0  0
  7  6  1  0
  2  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
cyclohexanone

> <CAS>
000108-94-1

> <Log BCF>
0

> <Log_inv_Tox>
2.2

> <GHLI>
-1.271

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.31

> <nBM>
1

> <nX>
0

> <MAXDP>
3.463

> <nHDon>
0

> <PBT Index>
-1.31

> <PBT Index Pred>
-1.49

> <AD Eq_1>
0.025

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
phenol
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    1.9838   -0.4155    0.6936 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.9126    0.4370    0.4483 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.0146    1.7884    0.7588 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.0563    2.6407    0.5135 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.2290    2.1413   -0.0422 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.3309    0.7898   -0.3526 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.2600   -0.0625   -0.1074 C   0  0  0  0  0  0  0  0  0  7  0  0
  7  6  4  0
  2  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
phenol

> <CAS>
000108-95-2

> <Log BCF>
0

> <Log_inv_Tox>
3.46

> <GHLI>
-1.842

> <PC1 Scores PCA_A>
-1.1

> <PC1 Scores PCA_B>
-0.86

> <nBM>
6

> <nX>
0

> <MAXDP>
2.632

> <nHDon>
1

> <PBT Index>
-0.86

> <PBT Index Pred>
-0.73

> <AD Eq_1>
0.012

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
pyridine, 3-methyl-
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    0.6703    0.7436    1.3550 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.8222    2.0644    1.3751 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1546    2.8696    0.4588 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.6769    2.2790   -0.4830 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.8132    0.8976   -0.4764 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.7024    0.2196   -1.4777 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.1186    0.1480    0.4660 C   0  0  0  0  0  0  0  0  0  7  0  0
  7  5  4  0
  1  7  4  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
pyridine, 3-methyl-

> <CAS>
000108-99-6

> <Log BCF>
0

> <Log_inv_Tox>
2.81

> <GHLI>
0.944

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.13

> <nBM>
6

> <nX>
0

> <MAXDP>
0.884

> <nHDon>
0

> <PBT Index>
-0.13

> <PBT Index Pred>
-0.22

> <AD Eq_1>
0.016

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
acetic acid, propyl ester
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
    0.3269   -1.4414    0.7541 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.2155   -1.0174    0.0060 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5544    0.3333    0.0181 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.7438    1.0260    0.9708 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.1232    2.5170    0.9763 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.8930    3.1096   -0.4261 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.9303   -1.9598   -0.9174 C   0  0  0  0  0  0  0  0  0  7  0  0
  2  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid, propyl ester

> <CAS>
000109-60-4

> <Log BCF>
0

> <Log_inv_Tox>
3.23

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.24

> <nBM>
1

> <nX>
0

> <MAXDP>
2.98

> <nHDon>
0

> <PBT Index>
-1.24

> <PBT Index Pred>
-1.45

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
pentane
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.3695   -0.0676   -0.3986 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.1445   -0.2876   -0.1629 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5829    0.3007    1.2002 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.8746   -0.4432    2.3559 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6830    1.4441   -0.4835 C   0  0  0  0  0  0  0  0  0  5  0  0
  1  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
pentane

> <CAS>
000109-66-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0.212

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.46

> <AD Eq_1>
0.031

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1-pentene
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.2076   -0.4255   -0.3536 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.7405   -0.9577    0.4200 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.6997    1.0010   -0.1580 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.3517    1.9215    0.5244 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.5424    2.2077   -0.4282 C   0  0  0  0  0  0  0  0  0  5  0  0
  4  5  1  0
  3  4  1  0
  1  3  1  0
  1  2  2  0
M  END
> <Name>
1-pentene

> <CAS>
000109-67-1

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
0.55

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.27

> <AD Eq_1>
0.024

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1-butanamine
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
    0.1476   -0.0831   -1.0305 N   0  0  0  0  0  0  0  0  0  1  0  0
    1.4111    0.2592   -0.3563 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5091   -0.3460    1.0803 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.4882    0.2709    2.0894 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9756   -0.0982    1.7627 C   0  0  0  0  0  0  0  0  0  5  0  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1-butanamine

> <CAS>
000109-73-9

> <Log BCF>
0

> <Log_inv_Tox>
2.44

> <GHLI>
-2.541

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.26

> <nBM>
0

> <nX>
0

> <MAXDP>
1.139

> <nHDon>
2

> <PBT Index>
-2.26

> <PBT Index Pred>
-2.3

> <AD Eq_1>
0.059

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
formic acid, ethyl ester
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.2647   -0.0447   -0.1194 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.8312   -0.6173   -0.0723 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.8721   -0.1502    0.7517 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.5146    1.0599    1.4498 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.4866    2.2676    0.4801 C   0  0  0  0  0  0  0  0  0  5  0  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
formic acid, ethyl ester

> <CAS>
000109-94-4

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
2.183

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.39

> <AD Eq_1>
0.017

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
furan, tetrahydro-
  SciTegic01131010503D

  5  5  0  0  0  0            999 V2000
   -0.1556    1.1237    0.9935 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7836    2.2417    0.9723 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5243    2.0941   -0.3568 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.3496    1.7474   -1.2298 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.2441    0.6263   -0.3766 C   0  0  0  0  0  0  0  0  0  5  0  0
  5  4  1  0
  1  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
furan, tetrahydro-

> <CAS>
000109-99-9

> <Log BCF>
0

> <Log_inv_Tox>
1.52

> <GHLI>
-0.817

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.95

> <nBM>
0

> <nX>
0

> <MAXDP>
1.444

> <nHDon>
0

> <PBT Index>
-1.95

> <PBT Index Pred>
-1.55

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
furan
  SciTegic01131010503D

  5  5  0  0  0  0            999 V2000
    0.2879    1.8306   -0.0001 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.4768    1.1525   -0.0008 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.2152   -0.1517   -0.0013 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.2281   -0.2961   -0.0008 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7430    0.9303   -0.0001 C   0  0  0  0  0  0  0  0  0  5  0  0
  5  1  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
furan

> <CAS>
000110-00-9

> <Log BCF>
0

> <Log_inv_Tox>
3.05

> <GHLI>
-0.817

> <PC1 Scores PCA_A>
-1.41

> <PC1 Scores PCA_B>
-0.98

> <nBM>
5

> <nX>
0

> <MAXDP>
1.083

> <nHDon>
0

> <PBT Index>
-0.98

> <PBT Index Pred>
-0.45

> <AD Eq_1>
0.014

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
thiophene
  SciTegic01131010503D

  5  5  0  0  0  0            999 V2000
    0.2551    2.0286   -0.0012 S   0  0  0  0  0  0  0  0  0  1  0  0
    1.6497    1.1103    0.0004 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.2616   -0.1719    0.0019 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.2570   -0.3364    0.0016 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9107    0.8330   -0.0001 C   0  0  0  0  0  0  0  0  0  5  0  0
  5  1  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
thiophene

> <CAS>
000110-02-1

> <Log BCF>
0

> <Log_inv_Tox>
3.18

> <GHLI>
-0.201

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.58

> <nBM>
5

> <nX>
0

> <MAXDP>
0.042

> <nHDon>
0

> <PBT Index>
-0.58

> <PBT Index Pred>
-0.37

> <AD Eq_1>
0.026

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2-heptanone
  SciTegic01131010503D

  8  7  0  0  0  0            999 V2000
    1.3356   -1.4907    1.2192 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.7284   -0.3604    0.9101 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.0244    0.8583    1.4889 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.4868    2.2015    0.8368 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.5953    2.7759   -0.3554 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.4924    1.9369   -1.6799 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.5117    0.7599   -1.5892 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.9681   -0.2142    0.0619 C   0  0  0  0  0  0  0  0  0  8  0  0
  2  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
2-heptanone

> <CAS>
000110-43-0

> <Log BCF>
0

> <Log_inv_Tox>
2.94

> <GHLI>
-1.271

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.95

> <nBM>
1

> <nX>
0

> <MAXDP>
3.319

> <nHDon>
0

> <PBT Index>
-0.95

> <PBT Index Pred>
-1.48

> <AD Eq_1>
0.024

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
hexane
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
    0.3358    0.0607   -1.2028 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.6038    0.0574   -0.2803 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.4950   -0.5869    1.1753 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5277    0.0674    2.2218 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9306   -0.4377    2.0869 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.5961    1.2691   -0.9352 C   0  0  0  0  0  0  0  0  0  6  0  0
  1  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
hexane

> <CAS>
000110-54-3

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0.232

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.46

> <AD Eq_1>
0.031

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
ethene, (2-chloroethoxy)-
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
    1.3157   -0.4765   -0.1440 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.4341    0.1101   -1.0826 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.1657    1.2809   -0.8585 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.4377    0.2979    1.0685 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.6471   -0.3659    2.2320 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.0753   -0.4836    1.8471 Cl  0  0  0  0  0  0  0  0  0  6  0  0
  5  6  1  0
  4  5  1  0
  1  4  1  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
ethene, (2-chloroethoxy)-

> <CAS>
000110-75-8

> <Log BCF>
0

> <Log_inv_Tox>
2.99

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.03

> <nBM>
1

> <nX>
1

> <MAXDP>
1.115

> <nHDon>
0

> <PBT Index>
-1.03

> <PBT Index Pred>
-0.66

> <AD Eq_1>
0.016

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
cyclohexane
  SciTegic01131010503D

  6  6  0  0  0  0            999 V2000
   -0.2737    1.2758    1.1620 C   0  0  0  0  0  0  0  0  0  1  0  0
   -0.2054    2.7800    0.9116 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.1551    3.1009    0.2147 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.5885    1.9371   -0.7324 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.3321    1.3194   -1.3405 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.4343    0.5553   -0.2144 C   0  0  0  0  0  0  0  0  0  6  0  0
  6  5  1  0
  1  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
cyclohexane

> <CAS>
000110-82-7

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.44

> <AD Eq_1>
0.034

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
cyclohexene
  SciTegic01131010503D

  6  6  0  0  0  0            999 V2000
   -0.2260    0.0831    0.3696 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.7388    0.6148    1.1290 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.3577    1.9656    0.8354 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.4868    2.7810   -0.1379 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.1727    1.8971   -1.3366 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.7696    0.7754   -0.8629 C   0  0  0  0  0  0  0  0  0  6  0  0
  6  5  1  0
  1  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
cyclohexene

> <CAS>
000110-83-8

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
0.267

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.25

> <AD Eq_1>
0.028

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
pyridine
  SciTegic01131010503D

  6  6  0  0  0  0            999 V2000
    0.8797    0.8000    1.0913 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.7408    2.1222    1.0907 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2335    2.7321    0.3085 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0644    1.9438   -0.4760 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.8938    0.5662   -0.4531 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.0995    0.0185    0.3510 C   0  0  0  0  0  0  0  0  0  6  0  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
pyridine

> <CAS>
000110-86-1

> <Log BCF>
0

> <Log_inv_Tox>
2.9

> <GHLI>
0.944

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.3

> <nBM>
6

> <nX>
0

> <MAXDP>
0.785

> <nHDon>
0

> <PBT Index>
-0.3

> <PBT Index Pred>
-0.21

> <AD Eq_1>
0.017

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
1-hexanol
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
    0.9588    1.8437   -0.1193 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.9408    1.6331    0.8991 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.9009    0.1753    1.4432 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5567   -0.1536    2.1767 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7484   -0.1954    1.2900 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.9001   -1.4642    0.3686 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.0691   -1.5072   -0.8376 C   0  0  0  0  0  0  0  0  0  7  0  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1-hexanol

> <CAS>
000111-27-3

> <Log BCF>
0

> <Log_inv_Tox>
3.02

> <GHLI>
-2.297

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.49

> <nBM>
0

> <nX>
0

> <MAXDP>
2.293

> <nHDon>
1

> <PBT Index>
-1.49

> <PBT Index Pred>
-2

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
ethanol, 2,2'-iminobis-
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
    1.7827   -1.7638    0.1600 O   0  0  0  0  0  0  0  0  0  1  0  0
    2.5296   -0.8147    0.9303 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6616   -0.1257    2.0299 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5795    0.7293    1.4681 N   0  0  0  0  0  0  0  0  0  4  0  0
   -0.5185   -0.0669    0.8910 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.5897    0.8786    0.3212 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.0059    1.7001   -0.6926 O   0  0  0  0  0  0  0  0  0  7  0  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethanol, 2,2'-iminobis-

> <CAS>
000111-42-2

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
2.149

> <nHDon>
3

> <PBT Index>
 --

> <PBT Index Pred>
-2.76

> <AD Eq_1>
0.111**

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
propane, 1,1'-oxybis-
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
    0.5103    0.4111    0.2443 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.3191   -1.0048    0.2000 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9593   -1.6461    1.4442 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.3000   -1.0754    2.7136 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.0782    1.0094   -0.9129 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.1243    2.5343   -0.8586 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.6308    2.8520   -0.8225 C   0  0  0  0  0  0  0  0  0  7  0  0
  6  7  1  0
  5  6  1  0
  1  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
propane, 1,1'-oxybis-

> <CAS>
000111-43-3

> <Log BCF>
0

> <Log_inv_Tox>
3.21

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.95

> <nBM>
0

> <nX>
0

> <MAXDP>
1.632

> <nHDon>
0

> <PBT Index>
-0.95

> <PBT Index Pred>
-1.57

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
ethane, 1,1'-oxybis 2-chloro-
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
   -0.4091    0.1176    0.1097 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.8546   -0.5573    0.0963 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9042   -1.5702    1.2528 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.7006   -0.7172    2.7862 Cl  0  0  0  0  0  0  0  0  0  4  0  0
   -0.5262    1.1054   -0.9475 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.2424    2.4383   -0.6530 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.0082    2.2588   -0.6475 Cl  0  0  0  0  0  0  0  0  0  7  0  0
  6  7  1  0
  5  6  1  0
  1  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethane, 1,1'-oxybis 2-chloro-

> <CAS>
000111-44-4

> <Log BCF>
0

> <Log_inv_Tox>
3.31

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.57

> <nBM>
0

> <nX>
2

> <MAXDP>
1.368

> <nHDon>
0

> <PBT Index>
-0.57

> <PBT Index Pred>
-0.25

> <AD Eq_1>
0.019

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
octane
  SciTegic01131010503D

  8  7  0  0  0  0            999 V2000
   -0.8308   -1.2578   -0.5548 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.5206   -1.8590   -0.0898 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5084   -0.8362    0.5864 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.0900   -0.4019    2.0495 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.0847    0.6377    2.2069 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.3404    2.1391    2.0053 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.7758    2.4987    0.5682 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.5924   -0.2377   -1.6864 C   0  0  0  0  0  0  0  0  0  8  0  0
  1  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
octane

> <CAS>
000111-65-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0.256

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.46

> <AD Eq_1>
0.031

> <PBT Index cat>
1

> <US EPA PBT Profiler>
3

$$$$
1-octene
  SciTegic01131010503D

  8  7  0  0  0  0            999 V2000
    1.2783    1.0077   -2.0105 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.0133    0.2914   -3.1006 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1530    1.5699   -1.1910 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.7286    2.3413    0.0232 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.5969    1.4363    0.9664 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.8672    0.5657    2.0868 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.1200   -0.5678    1.6402 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.5530   -0.0435    1.3743 C   0  0  0  0  0  0  0  0  0  8  0  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  1  3  1  0
  1  2  2  0
M  END
> <Name>
1-octene

> <CAS>
000111-66-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
0.658

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.28

> <AD Eq_1>
0.023

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1-octanol
  SciTegic01131010503D

  9  8  0  0  0  0            999 V2000
   -1.1540    1.5540   -0.4567 O   0  0  0  0  0  0  0  0  0  1  0  0
   -1.7111    1.7717    0.8427 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.1016    0.8039    1.8983 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.4549   -0.6950    1.6117 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.8370   -1.3393    0.3098 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.7001   -1.6716    0.3846 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.6271   -0.4339    0.3586 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.0937   -0.8885    0.4414 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.0129    0.3456    0.4172 C   0  0  0  0  0  0  0  0  0  9  0  0
  8  9  1  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1-octanol

> <CAS>
000111-87-5

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
2.423

> <nHDon>
1

> <PBT Index>
 --

> <PBT Index Pred>
-2.01

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
ethane, 1,1'- methylenebis(oxy) bis 2-chloro-
  SciTegic01131010503D

  9  8  0  0  0  0            999 V2000
   -0.9095    1.9098   -0.1951 O   0  0  0  0  0  0  0  0  0  1  0  0
   -1.2281    0.8990    0.7757 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.6501    1.2811    2.1561 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0487    0.0227    3.3299 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    0.5115    2.0056   -0.3677 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.0233    0.7519   -0.8259 O   0  0  0  0  0  0  0  0  0  6  0  0
    2.4396    0.8464   -0.9956 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.9842   -0.5107   -1.4717 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.6025   -1.7475   -0.2695 Cl  0  0  0  0  0  0  0  0  0  9  0  0
  8  9  1  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  1  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethane, 1,1'- methylenebis(oxy) bis 2-chloro-

> <CAS>
000111-91-1

> <Log BCF>
0

> <Log_inv_Tox>
3.85

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.55

> <nBM>
0

> <nX>
2

> <MAXDP>
1.372

> <nHDon>
0

> <PBT Index>
-0.55

> <PBT Index Pred>
-0.25

> <AD Eq_1>
0.019

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
dodecane
  SciTegic01131010503D

 12 11  0  0  0  0            999 V2000
   -1.7741   -1.2058   -2.2384 C   0  0  0  0  0  0  0  0  0  1  0  0
   -2.1116   -2.2104   -1.0825 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.2838   -2.1231    0.2792 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.3984   -0.8249    1.1541 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.4308    0.2982    0.7012 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.0234   -0.1945    0.8110 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.9790    0.9252    0.3549 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.4473    0.4375    0.4678 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.9140    0.0722    1.9287 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.2266    1.2982    2.8720 C   0  0  0  0  0  0  0  0  0 10  0  0
    2.9843    2.0924    3.3461 C   0  0  0  0  0  0  0  0  0 11  0  0
   -2.5081    0.1498   -2.0878 C   0  0  0  0  0  0  0  0  0 12  0  0
  1 12  1  0
 10 11  1  0
  9 10  1  0
  8  9  1  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
dodecane

> <CAS>
000112-40-3

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0.279

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.46

> <AD Eq_1>
0.03

> <PBT Index cat>
1

> <US EPA PBT Profiler>
2

$$$$
propoxur
  SciTegic01131010503D

 15 15  0  0  0  0            999 V2000
    0.7139    5.1247    1.2763 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.6838    3.7636    0.8219 N   0  0  0  0  0  0  0  0  0  2  0  0
   -0.4687    2.9881    1.0080 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.4349    3.5175    1.5680 O   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6066    1.6142    0.5915 O   0  0  0  0  0  0  0  0  0  5  0  0
    0.4622    0.9185   -0.0656 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.6705    1.5642   -0.3181 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.7288    0.9285   -0.9506 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.5868   -0.3905   -1.3466 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.3896   -1.0475   -1.1023 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.3179   -0.4232   -0.4685 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.8563   -1.3002   -0.3085 O   0  0  0  0  0  0  0  0  0 12  0  0
   -2.1239   -0.9100    0.3219 C   0  0  0  0  0  0  0  0  0 13  0  0
   -2.9432    0.1486   -0.4610 C   0  0  0  0  0  0  0  0  0 14  0  0
   -2.0385   -0.6417    1.8470 C   0  0  0  0  0  0  0  0  0 15  0  0
 13 15  1  0
 13 14  1  0
 12 13  1  0
 11 12  1  0
 11  6  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  1  0
  3  5  1  0
  3  4  2  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
propoxur

> <CAS>
000114-26-1

> <Log BCF>
0

> <Log_inv_Tox>
4.38

> <GHLI>
-0.73

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.04

> <nBM>
7

> <nX>
0

> <MAXDP>
4.03

> <nHDon>
1

> <PBT Index>
0.04

> <PBT Index Pred>
-0.62

> <AD Eq_1>
0.022

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
methane, oxybis-
  SciTegic01131010503D

  3  2  0  0  0  0            999 V2000
   -0.0950   -0.1325    0.0002 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.3350   -0.1352    0.0004 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.5697    1.2164    0.0001 C   0  0  0  0  0  0  0  0  0  3  0  0
  1  3  1  0
  1  2  1  0
M  END
> <Name>
methane, oxybis-

> <CAS>
000115-10-6

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0.75

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.5

> <AD Eq_1>
0.025

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
aldicarb
  SciTegic01131010503D

 12 11  0  0  0  0            999 V2000
    1.7778   -1.2996   -0.7258 O   0  0  0  0  0  0  0  0  0  1  0  0
    2.1137   -0.1110   -0.7703 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.2107    0.8780   -0.4066 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.0641    0.3162   -0.0511 N   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9342    1.0115    0.3312 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.8901    2.5236    0.4110 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.6186    3.0695    1.2551 S   0  0  0  0  0  0  0  0  0  7  0  0
    0.6491    2.3920    2.9327 C   0  0  0  0  0  0  0  0  0  8  0  0
   -2.1292    3.0308    1.1705 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.8969    3.1150   -1.0149 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.3998    0.2369   -1.1849 N   0  0  0  0  0  0  0  0  0 11  0  0
    4.3330   -0.7859   -1.5599 C   0  0  0  0  0  0  0  0  0 12  0  0
 11 12  1  0
  2 11  1  0
  6 10  1  0
  6  9  1  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  2  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
aldicarb

> <CAS>
000116-06-3

> <Log BCF>
0

> <Log_inv_Tox>
2.83

> <GHLI>
0.322

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.86

> <nBM>
2

> <nX>
0

> <MAXDP>
3.532

> <nHDon>
1

> <PBT Index>
-0.86

> <PBT Index Pred>
-1.66

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, hexachloro-
  SciTegic01131010503D

 12 12  0  0  0  0            999 V2000
    0.9918    0.5528    0.7020 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.8655    1.9112    0.9691 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2542    2.6055    0.5259 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2477    1.9415   -0.1845 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1214    0.5832   -0.4516 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.3557   -0.2418   -1.3342 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -2.6389    2.8043   -0.7352 Cl  0  0  0  0  0  0  0  0  0  7  0  0
   -0.4112    4.2933    0.8577 Cl  0  0  0  0  0  0  0  0  0  8  0  0
    2.0998    2.7362    1.8517 Cl  0  0  0  0  0  0  0  0  0  9  0  0
   -0.0016   -0.1111   -0.0083 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.1553   -1.7989   -0.3402 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    2.3831   -0.3099    1.2528 Cl  0  0  0  0  0  0  0  0  0 12  0  0
  1 12  1  0
 10 11  1  0
 10  5  4  0
  1 10  4  0
  2  9  1  0
  3  8  1  0
  4  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, hexachloro-

> <CAS>
000118-74-1

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
6

> <nX>
6

> <MAXDP>
1.558

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.63

> <AD Eq_1>
0.065

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
benzoic acid, 2-methyl-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    1.2851   -1.7009    0.2179 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.3724   -0.5612    0.6879 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.3802   -0.3025    1.6156 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.3881    0.4728    0.2306 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.3699    1.8000    0.6784 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.5903    2.6790    0.1871 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.5320    2.2572   -0.7425 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.5166    0.9429   -1.1880 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.3536    2.3384    1.6836 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.5602    0.0609   -0.7010 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  8  4  0
  4 10  4  0
  5  9  1  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
benzoic acid, 2-methyl-

> <CAS>
000118-90-1

> <Log BCF>
0

> <Log_inv_Tox>
3.7

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.22

> <nBM>
7

> <nX>
0

> <MAXDP>
3.422

> <nHDon>
1

> <PBT Index>
-0.22

> <PBT Index Pred>
-0.58

> <AD Eq_1>
0.016

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzoic acid, 2-chloro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    1.3038   -1.6956    0.2382 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.3315   -0.5481    0.6965 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.2713   -0.2268    1.6679 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.3641    0.4497    0.1983 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.3417    1.7613    0.6733 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.5906    2.6625    0.1703 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.4999    2.2646   -0.8023 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.4784    0.9588   -1.2759 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.4532    2.3043    1.8837 Cl  0  0  0  0  0  0  0  0  0  9  0  0
   -0.5480    0.0561   -0.7753 C   0  0  0  0  0  0  0  0  0 10  0  0
 10  8  4  0
  4 10  4  0
  5  9  1  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
benzoic acid, 2-chloro-

> <CAS>
000118-91-2

> <Log BCF>
0

> <Log_inv_Tox>
3.93

> <GHLI>
0.701

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.08

> <nBM>
7

> <nX>
1

> <MAXDP>
3.337

> <nHDon>
1

> <PBT Index>
0.08

> <PBT Index Pred>
0.08

> <AD Eq_1>
0.015

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzophenone
  SciTegic01131010503D

 14 15  0  0  0  0            999 V2000
    1.2314   -1.9358    0.5632 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.6347   -0.7790    0.4012 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.1292   -0.5833    0.3248 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.9295   -1.7152    0.4422 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.3149   -1.6162    0.3818 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.9162   -0.3767    0.2025 C   0  0  0  0  0  0  0  0  0  6  0  0
    5.1267    0.7603    0.0840 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.7420    0.6545    0.1452 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.5847    0.3002    0.2992 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.8741    1.6503    0.1165 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.1458    2.5911    0.0311 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.4719    2.1886    0.1282 C   0  0  0  0  0  0  0  0  0 12  0  0
   -1.7714    0.8443    0.3106 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.7468   -0.0915    0.3951 C   0  0  0  0  0  0  0  0  0 14  0  0
 14 13  4  0
  9 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  2  9  1  0
  8  7  4  0
  3  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
benzophenone

> <CAS>
000119-61-9

> <Log BCF>
0

> <Log_inv_Tox>
4.09

> <GHLI>
-0.793

> <PC1 Scores PCA_A>
-0.5

> <PC1 Scores PCA_B>
-0.31

> <nBM>
13

> <nX>
0

> <MAXDP>
4.846

> <nHDon>
0

> <PBT Index>
-0.31

> <PBT Index Pred>
0.99

> <AD Eq_1>
0.056

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
anthracene
  SciTegic01131010503D

 14 16  0  0  0  0            999 V2000
    0.4679    0.5102   -0.2128 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.2845    0.0226   -1.5025 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.3514   -0.5448   -2.1895 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.6018   -0.6246   -1.5871 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.7852   -0.1372   -0.2979 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.9655    0.1023   -2.1050 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.0320    0.6697   -1.4177 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.8485    1.1573   -0.1280 C   0  0  0  0  0  0  0  0  0  8  0  0
   -2.9154    1.7247    0.5590 C   0  0  0  0  0  0  0  0  0  9  0  0
   -4.1659    1.8045   -0.0434 C   0  0  0  0  0  0  0  0  0 10  0  0
   -4.3492    1.3171   -1.3326 C   0  0  0  0  0  0  0  0  0 11  0  0
   -3.2822    0.7496   -2.0199 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.7182    0.4303    0.3894 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.5986    1.0776    0.4745 C   0  0  0  0  0  0  0  0  0 14  0  0
 14  8  4  0
  1 14  4  0
 13  5  4  0
  1 13  4  0
 12 11  4  0
  7 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  2  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
anthracene

> <CAS>
000120-12-7

> <Log BCF>
0

> <Log_inv_Tox>
5.49

> <GHLI>
1.164

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.1

> <nBM>
16

> <nX>
0

> <MAXDP>
0.241

> <nHDon>
0

> <PBT Index>
2.1

> <PBT Index Pred>
1.99

> <AD Eq_1>
0.058

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
1,2-benzenediol
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.2458   -0.0849    1.5585 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.4128    0.6292    0.7041 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1503    1.9718    0.9518 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.7208    2.5994    2.0538 O   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6824    2.6866    0.0982 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.2525    2.0583   -1.0034 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.9899    0.7155   -1.2511 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.1572    0.0008   -0.3974 C   0  0  0  0  0  0  0  0  0  8  0  0
  8  7  4  0
  2  8  4  0
  6  7  4  0
  5  6  4  0
  3  5  4  0
  3  4  1  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
1,2-benzenediol

> <CAS>
000120-80-9

> <Log BCF>
0

> <Log_inv_Tox>
4.08

> <GHLI>
-1.842

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.54

> <nBM>
6

> <nX>
0

> <MAXDP>
2.669

> <nHDon>
2

> <PBT Index>
-0.54

> <PBT Index Pred>
-1.12

> <AD Eq_1>
0.042

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,2,4-trichloro-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    1.3884    0.4297    0.1227 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.4759    1.4721    1.0387 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.3385    2.1956    1.3793 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.8861    1.8762    0.8037 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9735    0.8338   -0.1121 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.4959    0.4381   -0.8264 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -2.3001    2.7743    1.2262 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    0.1637    0.1103   -0.4528 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.8020   -0.4692   -0.3004 Cl  0  0  0  0  0  0  0  0  0  9  0  0
  1  9  1  0
  8  5  4  0
  1  8  4  0
  4  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,2,4-trichloro-

> <CAS>
000120-82-1

> <Log BCF>
0

> <Log_inv_Tox>
4.78

> <GHLI>
1.969

> <PC1 Scores PCA_A>
2.33

> <PC1 Scores PCA_B>
2.1

> <nBM>
6

> <nX>
3

> <MAXDP>
1.486

> <nHDon>
0

> <PBT Index>
2.1

> <PBT Index Pred>
1.69

> <AD Eq_1>
0.017

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
phenol, 2,4-dichloro-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    2.5192    0.6089    0.6490 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.1691    0.8761    0.4507 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.5933    2.0050    1.0224 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7565    2.2730    0.8248 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.5302    1.4116    0.0552 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.9545    0.2825   -0.5166 C   0  0  0  0  0  0  0  0  0  6  0  0
   -3.2077    1.7443   -0.1907 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    1.5558    3.0745    1.9784 Cl  0  0  0  0  0  0  0  0  0  8  0  0
    0.3953    0.0146   -0.3189 C   0  0  0  0  0  0  0  0  0  9  0  0
  9  6  4  0
  2  9  4  0
  3  8  1  0
  5  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
phenol, 2,4-dichloro-

> <CAS>
000120-83-2

> <Log BCF>
0

> <Log_inv_Tox>
4.32

> <GHLI>
-0.9

> <PC1 Scores PCA_A>
-0.08

> <PC1 Scores PCA_B>
-0.01

> <nBM>
6

> <nX>
2

> <MAXDP>
2.853

> <nHDon>
1

> <PBT Index>
-0.01

> <PBT Index Pred>
0.55

> <AD Eq_1>
0.016

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzene, 1-methyl-2,4-dinitro-
  SciTegic01131010503D

 13 13  0  0  0  0            999 V2000
    2.2016   -0.8053    0.0627 N   0  0  0  0  0  0  0  0  0  1  0  0
    3.0974   -0.5964    0.7949 O   0  0  0  0  0  0  0  0  0  2  0  0
    1.7305   -1.4557   -0.7960 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.2521    0.1811    0.3453 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.5009    1.1275    1.3272 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.5473    2.0997    1.5946 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.6563    2.1453    0.8969 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.9136    1.1858   -0.1017 C   0  0  0  0  0  0  0  0  0  8  0  0
   -2.1158    1.0860   -0.9260 N   0  0  0  0  0  0  0  0  0  9  0  0
   -2.8769    1.9311   -0.6519 O   0  0  0  0  0  0  0  0  0 10  0  0
   -1.9113    0.1560   -1.6157 O   0  0  0  0  0  0  0  0  0 11  0  0
   -1.6072    3.2628    1.2934 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.0547    0.2179   -0.3564 C   0  0  0  0  0  0  0  0  0 13  0  0
 13  8  4  0
  4 13  4  0
  7 12  1  0
  9 11  2  0
  9 10  2  0
  8  9  1  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  1  4  1  0
  1  3  2  0
  1  2  2  0
M  END
> <Name>
benzene, 1-methyl-2,4-dinitro-

> <CAS>
000121-14-2

> <Log BCF>
0

> <Log_inv_Tox>
3.88

> <GHLI>
-0.445

> <PC1 Scores PCA_A>
-0.61

> <PC1 Scores PCA_B>
-0.35

> <nBM>
10

> <nX>
0

> <MAXDP>
3.38

> <nHDon>
0

> <PBT Index>
-0.35

> <PBT Index Pred>
0.46

> <AD Eq_1>
0.023

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzenamine, n,n-dimethyl-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    1.5497   -0.7479    0.4940 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.6345    0.3058    0.3375 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9509    1.5787    0.8007 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.0451    2.6220    0.6459 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1789    2.3938    0.0274 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.4967    1.1223   -0.4362 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.5905    0.0793   -0.2811 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.2244   -2.0633    0.0160 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.8156   -0.5156    1.1327 C   0  0  0  0  0  0  0  0  0  9  0  0
  1  9  1  0
  1  8  1  0
  7  6  4  0
  2  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzenamine, n,n-dimethyl-

> <CAS>
000121-69-7

> <Log BCF>
0

> <Log_inv_Tox>
3.19

> <GHLI>
-1.07

> <PC1 Scores PCA_A>
-1.26

> <PC1 Scores PCA_B>
-0.9

> <nBM>
6

> <nX>
0

> <MAXDP>
0.083

> <nHDon>
0

> <PBT Index>
-0.9

> <PBT Index Pred>
-0.16

> <AD Eq_1>
0.025

> <PBT Index cat>
1

> <US EPA PBT Profiler>
2

$$$$
malathion
  SciTegic01131010503D

 19 18  0  0  0  0            999 V2000
    5.7810   -0.6015    1.3805 C   0  0  0  0  0  0  0  0  0  1  0  0
    5.3516   -1.0434   -0.0407 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.9656   -0.7263   -0.2754 O   0  0  0  0  0  0  0  0  0  3  0  0
    3.0960   -1.5815    0.4266 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.5362   -2.5107    1.1145 O   0  0  0  0  0  0  0  0  0  5  0  0
    1.6095   -1.3891    0.3157 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.2958   -0.1468   -0.5414 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.0382    1.4296    0.0153 S   0  0  0  0  0  0  0  0  0  8  0  0
    1.2179    2.3084    1.5715 P   0  0  0  0  0  0  0  0  0  9  0  0
    2.0005    3.8196    1.7255 S   0  0  0  0  0  0  0  0  0 10  0  0
    1.4167    1.5487    2.9448 O   0  0  0  0  0  0  0  0  0 11  0  0
    0.6208    0.3628    3.0795 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.2923    2.5802    1.2856 O   0  0  0  0  0  0  0  0  0 13  0  0
   -0.8433    3.4739    2.2699 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.1733    0.0141   -0.7802 C   0  0  0  0  0  0  0  0  0 15  0  0
   -0.6236    1.1315   -1.0612 O   0  0  0  0  0  0  0  0  0 16  0  0
   -1.0152   -1.1082   -0.6943 O   0  0  0  0  0  0  0  0  0 17  0  0
   -2.3972   -0.7695   -0.9226 C   0  0  0  0  0  0  0  0  0 18  0  0
   -2.9839   -0.0097    0.2940 C   0  0  0  0  0  0  0  0  0 19  0  0
 18 19  1  0
 17 18  1  0
 15 17  1  0
 15 16  2  0
  7 15  1  0
 13 14  1  0
  9 13  1  0
 11 12  1  0
  9 11  1  0
  9 10  2  0
  8  9  1  0
  7  8  1  0
  6  7  1  0
  4  6  1  0
  4  5  2  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
malathion

> <CAS>
000121-75-5

> <Log BCF>
0

> <Log_inv_Tox>
4.37

> <GHLI>
-2.173

> <PC1 Scores PCA_A>
-0.45

> <PC1 Scores PCA_B>
-0.42

> <nBM>
3

> <nX>
0

> <MAXDP>
4.802

> <nHDon>
0

> <PBT Index>
-0.42

> <PBT Index Pred>
-1.16

> <AD Eq_1>
0.042

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
1,3,5-triazine-2,4-diamine, 6-chloro-n,n'-diethyl-
  SciTegic01131010503D

 13 13  0  0  0  0            999 V2000
    0.8690    1.6335   -0.5525 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.0764    2.5739   -0.0563 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.9014    2.2457    0.7775 N   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0875    0.9766    1.1169 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.2951    0.0362    0.6198 N   0  0  0  0  0  0  0  0  0  5  0  0
   -2.1190    0.6248    1.9952 N   0  0  0  0  0  0  0  0  0  6  0  0
   -2.9666    1.6338    2.5707 C   0  0  0  0  0  0  0  0  0  7  0  0
   -2.2222    2.3559    3.7130 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.2699    3.9079   -0.4104 N   0  0  0  0  0  0  0  0  0  9  0  0
   -0.5884    4.9222    0.1287 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.1644    6.2962   -0.4195 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.6828    0.3645   -0.2143 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.7144   -0.8616   -0.8605 Cl  0  0  0  0  0  0  0  0  0 13  0  0
 12 13  1  0
 12  5  4  0
  1 12  4  0
 10 11  1  0
  9 10  1  0
  2  9  1  0
  7  8  1  0
  6  7  1  0
  4  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
1,3,5-triazine-2,4-diamine, 6-chloro-n,n'-diethyl-

> <CAS>
000122-34-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
6

> <nX>
1

> <MAXDP>
1.568

> <nHDon>
2

> <PBT Index>
 --

> <PBT Index Pred>
-0.39

> <AD Eq_1>
0.049

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzenamine, n-phenyl-
  SciTegic01131010503D

 13 14  0  0  0  0            999 V2000
    1.7470   -0.5022    0.5397 N   0  0  0  0  0  0  0  0  0  1  0  0
    3.1517   -0.2138    0.3731 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.0583   -1.2114    0.7169 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.4265   -1.0081    0.5754 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.9028    0.2003    0.0822 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0063    1.2018   -0.2689 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.6397    0.9929   -0.1242 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.6178    0.3892    0.4202 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.7342    1.7716    0.2897 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.3962    2.5741    0.1891 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.6607    1.9995    0.2201 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.7880    0.6225    0.3538 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.6534   -0.1749    0.4550 C   0  0  0  0  0  0  0  0  0 13  0  0
 13 12  4  0
  8 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  1  8  1  0
  7  6  4  0
  2  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzenamine, n-phenyl-

> <CAS>
000122-39-4

> <Log BCF>
0

> <Log_inv_Tox>
4.65

> <GHLI>
-1.07

> <PC1 Scores PCA_A>
0.52

> <PC1 Scores PCA_B>
0.42

> <nBM>
12

> <nX>
0

> <MAXDP>
0.804

> <nHDon>
1

> <PBT Index>
0.42

> <PBT Index Pred>
0.7

> <AD Eq_1>
0.036

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
propanal
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.1943    0.2505   -0.1849 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7998   -0.4785   -0.0914 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.9386   -0.0857    0.8056 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.6179    1.2573    1.4880 C   0  0  0  0  0  0  0  0  0  4  0  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
propanal

> <CAS>
000123-38-6

> <Log BCF>
0

> <Log_inv_Tox>
2.1

> <GHLI>
-2.794

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-2.52

> <nBM>
1

> <nX>
0

> <MAXDP>
2.174

> <nHDon>
0

> <PBT Index>
-2.52

> <PBT Index Pred>
-1.39

> <AD Eq_1>
0.017

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
butanal
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.3027   -0.0559   -0.1477 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7913   -0.6331   -0.1467 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.8953   -0.2100    0.7956 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.5565    1.1238    1.5059 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.4997    2.2833    0.4851 C   0  0  0  0  0  0  0  0  0  5  0  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
butanal

> <CAS>
000123-72-8

> <Log BCF>
0

> <Log_inv_Tox>
3.69

> <GHLI>
-2.794

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.63

> <nBM>
1

> <nX>
0

> <MAXDP>
2.405

> <nHDon>
0

> <PBT Index>
-1.63

> <PBT Index Pred>
-1.41

> <AD Eq_1>
0.018

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetic acid, butyl ester
  SciTegic01131010503D

  8  7  0  0  0  0            999 V2000
    1.8237   -0.8642    1.8770 O   0  0  0  0  0  0  0  0  0  1  0  0
    2.1371   -0.5898    0.7128 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6409    0.5617    0.1081 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.7952    1.2633    1.0252 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.2023    2.5627    0.4020 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.7882    2.2843   -0.7710 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.0874    1.6825   -2.0086 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.0533   -1.5001   -0.0510 C   0  0  0  0  0  0  0  0  0  8  0  0
  2  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid, butyl ester

> <CAS>
000123-86-4

> <Log BCF>
0

> <Log_inv_Tox>
3.81

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.9

> <nBM>
1

> <nX>
0

> <MAXDP>
3.096

> <nHDon>
0

> <PBT Index>
-0.9

> <PBT Index Pred>
-1.46

> <AD Eq_1>
0.022

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1,4-dioxane
  SciTegic01131010503D

  6  6  0  0  0  0            999 V2000
    0.1015    1.0664    1.1360 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.1660    2.4888    1.1718 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.2697    2.9372    0.1653 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.1930    2.1614   -1.0653 O   0  0  0  0  0  0  0  0  0  4  0  0
   -0.1377    1.6910   -1.2555 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.4264    0.6298   -0.1496 C   0  0  0  0  0  0  0  0  0  6  0  0
  6  5  1  0
  1  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1,4-dioxane

> <CAS>
000123-91-1

> <Log BCF>
0

> <Log_inv_Tox>
0.93

> <GHLI>
-0.573

> <PC1 Scores PCA_A>
-3.32

> <PC1 Scores PCA_B>
-2.36

> <nBM>
0

> <nX>
0

> <MAXDP>
1.444

> <nHDon>
0

> <PBT Index>
-2.36

> <PBT Index Pred>
-1.55

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
decane
  SciTegic01131010503D

 10  9  0  0  0  0            999 V2000
    2.2019   -0.5238    2.7479 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.2366   -1.7236    2.5621 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2423   -1.2774    2.7091 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.6431   -0.3025    1.5727 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.5470   -1.0138    0.2029 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.9354   -0.0342   -0.9219 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.0325    1.1649   -0.9253 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.3615    2.1389   -2.0497 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.6053    3.3366   -2.0517 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.0726    0.0470    4.1778 C   0  0  0  0  0  0  0  0  0 10  0  0
  1 10  1  0
  8  9  1  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
decane

> <CAS>
000124-18-5

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0.27

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.46

> <AD Eq_1>
0.03

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
methanamine, n-methyl-
  SciTegic01131010503D

  3  2  0  0  0  0            999 V2000
   -0.1055   -0.1478   -0.0025 N   0  0  0  0  0  0  0  0  0  1  0  0
    1.3644   -0.1494    0.0025 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.5948    1.2384   -0.0018 C   0  0  0  0  0  0  0  0  0  3  0  0
  1  3  1  0
  1  2  1  0
M  END
> <Name>
methanamine, n-methyl-

> <CAS>
000124-40-3

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0.25

> <nHDon>
1

> <PBT Index>
 --

> <PBT Index Pred>
-1.85

> <AD Eq_1>
0.036

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1,3-butadiene, 2-chloro-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.1265    0.2121   -0.0063 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.2642    0.4810    0.3569 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.0332   -0.5033    0.8171 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.8964    1.1956   -0.4667 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7702   -1.3830    0.1623 Cl  0  0  0  0  0  0  0  0  0  5  0  0
  1  5  1  0
  1  4  2  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
1,3-butadiene, 2-chloro-

> <CAS>
000126-99-8

> <Log BCF>
0

> <Log_inv_Tox>
2.96

> <GHLI>
0.466

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.36

> <nBM>
2

> <nX>
1

> <MAXDP>
1.039

> <nHDon>
0

> <PBT Index>
-0.36

> <PBT Index Pred>
-0.44

> <AD Eq_1>
0.014

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
pyrene
  SciTegic01131010503D

 16 19  0  0  0  0            999 V2000
    0.0913    0.1440    0.0818 C   0  0  0  0  0  0  0  0  0  1  0  0
   -0.1666    1.4689   -0.2505 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.3157    1.9925   -1.4449 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.0556    1.1912   -2.3067 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.3135   -0.1337   -1.9745 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.0578    3.3173   -1.7771 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.6823    4.1184   -0.9149 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.1646    3.5951    0.2795 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.9067    2.2703    0.6117 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.3887    1.7467    1.8058 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.1308    0.4217    2.1380 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.8314   -0.6573   -0.7804 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.0893   -1.9821   -0.4482 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.6071   -2.5055    0.7462 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.1330   -1.7044    1.6084 C   0  0  0  0  0  0  0  0  0 15  0  0
   -0.3909   -0.3795    1.2762 C   0  0  0  0  0  0  0  0  0 16  0  0
 16 15  4  0
 16 11  4  0
  1 16  4  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
 12  5  4  0
  1 12  4  0
 10 11  4  0
  9 10  4  0
  9  8  4  0
  2  9  4  0
  7  8  4  0
  6  7  4  0
  3  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
pyrene

> <CAS>
000129-00-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
19

> <nX>
0

> <MAXDP>
0.212

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
2.63

> <AD Eq_1>
0.08

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
1,2-benzenedicarboxylic acid, dimethyl ester
  SciTegic01131010503D

 14 14  0  0  0  0            999 V2000
    1.3360   -1.3356    0.0141 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7991   -0.3328    0.4985 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9001   -0.1324    1.8579 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.6519   -1.1952    2.4524 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.0777    0.5907   -0.4330 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.5964    1.7780   -0.0907 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.2144    2.5130   -1.0990 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.1818    2.1056   -2.4252 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.5183    0.9369   -2.7621 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.7353    2.3692    1.2776 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.3672    3.4263    1.3868 O   0  0  0  0  0  0  0  0  0 11  0  0
   -0.2032    1.8077    2.4177 O   0  0  0  0  0  0  0  0  0 12  0  0
   -0.5168    2.6206    3.5530 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.1022    0.1942   -1.7675 C   0  0  0  0  0  0  0  0  0 14  0  0
 14  9  4  0
  5 14  4  0
 12 13  1  0
 10 12  1  0
 10 11  2  0
  6 10  1  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  2  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
1,2-benzenedicarboxylic acid, dimethyl ester

> <CAS>
000131-11-3

> <Log BCF>
0

> <Log_inv_Tox>
3.97

> <GHLI>
-0.339

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.14

> <nBM>
8

> <nX>
0

> <MAXDP>
4.225

> <nHDon>
0

> <PBT Index>
0.14

> <PBT Index Pred>
-0.04

> <AD Eq_1>
0.03

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
dibenzofuran
  SciTegic01131010503D

 13 15  0  0  0  0            999 V2000
    0.5059   -0.6897    2.0699 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.2796    0.3530    1.9621 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.3622    0.7710    0.6531 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5724   -0.0997   -0.0566 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.2756   -0.1709   -1.4067 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.5786   -1.2018   -1.7966 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.0960   -2.1035   -0.8593 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.7784   -2.0063    0.4965 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.1165    1.8585    0.2473 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.8113    2.5352    1.2492 C   0  0  0  0  0  0  0  0  0 10  0  0
    2.7367    2.1217    2.5844 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.9672    1.0204    2.9634 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.0711   -0.9792    0.8763 C   0  0  0  0  0  0  0  0  0 13  0  0
 13  8  4  0
 13  4  4  0
  1 13  4  0
 12 11  4  0
  2 12  4  0
 10 11  4  0
  9 10  4  0
  3  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
dibenzofuran

> <CAS>
000132-64-9

> <Log BCF>
0

> <Log_inv_Tox>
4.9

> <GHLI>
0.126

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.54

> <nBM>
15

> <nX>
0

> <MAXDP>
2.152

> <nHDon>
0

> <PBT Index>
1.54

> <PBT Index Pred>
1.63

> <AD Eq_1>
0.038

> <PBT Index cat>
3

> <US EPA PBT Profiler>
1

$$$$
1-naphthalenamine
  SciTegic01131010503D

 11 12  0  0  0  0            999 V2000
    1.2079    0.3157   -0.1113 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.5381    1.4909    0.5551 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.5459    2.2400    1.1764 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.8784    3.4188    1.8446 N   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7769    1.8146    1.1317 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.1071    0.6398    0.4654 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.8604    1.9171    0.6004 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.8529    1.1677   -0.0210 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.5230   -0.0072   -0.6873 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.2004   -0.4335   -0.7326 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.1148   -0.1098   -0.1561 C   0  0  0  0  0  0  0  0  0 11  0  0
 11  6  4  0
  1 11  4  0
 10  9  4  0
  1 10  4  0
  8  9  4  0
  7  8  4  0
  2  7  4  0
  5  6  4  0
  3  5  4  0
  3  4  1  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
1-naphthalenamine

> <CAS>
000134-32-7

> <Log BCF>
0

> <Log_inv_Tox>
3.94

> <GHLI>
-1.415

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.42

> <nBM>
11

> <nX>
0

> <MAXDP>
1.756

> <nHDon>
2

> <PBT Index>
-0.42

> <PBT Index Pred>
0.02

> <AD Eq_1>
0.057

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
thioperoxydicarbonic diamide, tetramethyl-
  SciTegic01131010503D

 12 11  0  0  0  0            999 V2000
    1.5682    3.6984   -0.5782 N   0  0  0  0  0  0  0  0  0  1  0  0
    1.2072    2.3551   -0.6900 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.0252    1.9379   -1.6264 S   0  0  0  0  0  0  0  0  0  3  0  0
    2.0864    1.1250    0.2330 S   0  0  0  0  0  0  0  0  0  4  0  0
    1.2370   -0.7494   -0.1134 S   0  0  0  0  0  0  0  0  0  5  0  0
   -0.4848   -0.8199    0.3642 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.9571   -0.2573    1.5699 N   0  0  0  0  0  0  0  0  0  7  0  0
   -0.0619    0.3353    2.5203 C   0  0  0  0  0  0  0  0  0  8  0  0
   -2.3566   -0.3288    1.8765 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.4966   -1.5624   -0.5701 S   0  0  0  0  0  0  0  0  0 10  0  0
    2.6498    4.0802    0.2833 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.8562    4.6975   -1.3220 C   0  0  0  0  0  0  0  0  0 12  0  0
  1 12  1  0
  1 11  1  0
  6 10  2  0
  7  9  1  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  2  4  1  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
thioperoxydicarbonic diamide, tetramethyl-

> <CAS>
000137-26-8

> <Log BCF>
0

> <Log_inv_Tox>
3.63

> <GHLI>
-0.339

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.65

> <nBM>
2

> <nX>
0

> <MAXDP>
1.406

> <nHDon>
0

> <PBT Index>
-0.65

> <PBT Index Pred>
-1.12

> <AD Eq_1>
0.016

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
ethanol, 2-amino-
  SciTegic01131010503D

  4  3  0  0  0  0            999 V2000
   -0.2895    0.1915   -0.5098 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.0357   -0.2785   -0.2503 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5191    0.2724    1.1037 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.6167   -0.1863    2.1692 N   0  0  0  0  0  0  0  0  0  4  0  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
ethanol, 2-amino-

> <CAS>
000141-43-5

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
1.75

> <nHDon>
3

> <PBT Index>
 --

> <PBT Index Pred>
-2.74

> <AD Eq_1>
0.115**

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetic acid ethyl ester
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
   -0.2820   -1.0095   -0.3041 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.7071   -0.2865   -0.1403 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9853    0.2067    1.1674 O   0  0  0  0  0  0  0  0  0  3  0  0
    2.1506    1.0617    1.2551 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.7727    2.5456    0.9758 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.6098   -0.0074   -1.3264 C   0  0  0  0  0  0  0  0  0  6  0  0
  2  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid ethyl ester

> <CAS>
000141-78-6

> <Log BCF>
0

> <Log_inv_Tox>
2.58

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
-1.38

> <PC1 Scores PCA_B>
-1.04

> <nBM>
1

> <nX>
0

> <MAXDP>
2.822

> <nHDon>
0

> <PBT Index>
-1.04

> <PBT Index Pred>
-1.44

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
cyclopentene
  SciTegic01131010503D

  5  5  0  0  0  0            999 V2000
    0.0986   -0.2075    0.0904 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.3085    0.3445    0.1133 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.2199    1.8418    0.1410 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.1916    2.0534   -0.4448 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9747    0.8406    0.0993 C   0  0  0  0  0  0  0  0  0  5  0  0
  5  4  1  0
  1  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
cyclopentene

> <CAS>
000142-29-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
0.236

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.25

> <AD Eq_1>
0.028

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
hexanoic acid
  SciTegic01131010503D

  8  7  0  0  0  0            999 V2000
    0.7602   -1.4297   -1.3830 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.3135   -0.3908   -1.0060 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.3951   -0.4604   -0.1326 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.8452    0.9446   -1.5359 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.5928    2.1483   -0.8734 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.0286    2.7164    0.5057 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.0326    1.7798    1.7643 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.1843    0.8219    1.8117 C   0  0  0  0  0  0  0  0  0  8  0  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
hexanoic acid

> <CAS>
000142-62-1

> <Log BCF>
0

> <Log_inv_Tox>
3.46

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.03

> <nBM>
1

> <nX>
0

> <MAXDP>
2.874

> <nHDon>
1

> <PBT Index>
-1.03

> <PBT Index Pred>
-1.83

> <AD Eq_1>
0.018

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
perylene
  SciTegic01131010503D

 20 24  0  0  0  0            999 V2000
   -1.3352    1.3279    0.8726 C   0  0  0  0  0  0  0  0  0  1  0  0
   -1.5778    2.6886    0.7195 C   0  0  0  0  0  0  0  0  0  2  0  0
   -2.7530    3.2452    1.2106 C   0  0  0  0  0  0  0  0  0  3  0  0
   -3.6862    2.4413    1.8550 C   0  0  0  0  0  0  0  0  0  4  0  0
   -3.4441    1.0810    2.0081 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.6452    3.4933    0.0754 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.5304    2.9375   -0.4161 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.7732    1.5773   -0.2633 C   0  0  0  0  0  0  0  0  0  8  0  0
   -2.2688    0.5239    1.5171 C   0  0  0  0  0  0  0  0  0  9  0  0
   -2.0263   -0.8361    1.6701 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.8504   -1.3918    1.1785 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.6078   -2.7525    1.3315 C   0  0  0  0  0  0  0  0  0 12  0  0
   -1.5404   -3.5572    1.9757 C   0  0  0  0  0  0  0  0  0 13  0  0
   -2.7160   -3.0014    2.4671 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.5674   -3.3091    0.8404 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.5006   -2.5052    0.1961 C   0  0  0  0  0  0  0  0  0 16  0  0
    1.2584   -1.1449    0.0429 C   0  0  0  0  0  0  0  0  0 17  0  0
    0.0831   -0.5878    0.5339 C   0  0  0  0  0  0  0  0  0 18  0  0
   -2.9588   -1.6412    2.3143 C   0  0  0  0  0  0  0  0  0 19  0  0
   -0.1593    0.7722    0.3810 C   0  0  0  0  0  0  0  0  0 20  0  0
 20 18  4  0
 20  8  4  0
  1 20  4  0
 19 14  4  0
 10 19  4  0
 18 17  4  0
 11 18  4  0
 16 17  4  0
 15 16  4  0
 12 15  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  9  5  4  0
  1  9  4  0
  7  8  4  0
  6  7  4  0
  2  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
perylene

> <CAS>
000198-55-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
24

> <nX>
0

> <MAXDP>
0.247

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.71

> <AD Eq_1>
0.128**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
fluoranthene
  SciTegic01131010503D

 16 19  0  0  0  0            999 V2000
   -2.0353    0.2923    1.2074 C   0  0  0  0  0  0  0  0  0  1  0  0
   -2.1601    1.3122    2.1055 C   0  0  0  0  0  0  0  0  0  2  0  0
   -3.4109    1.4788    2.6972 C   0  0  0  0  0  0  0  0  0  3  0  0
   -4.4620    0.6111    2.3518 C   0  0  0  0  0  0  0  0  0  4  0  0
   -4.3024   -0.4292    1.4241 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.0243    2.0848    2.3407 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.1695    1.7871    1.6601 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.2664    0.7310    0.7417 C   0  0  0  0  0  0  0  0  0  8  0  0
   -3.0441   -0.5617    0.8582 C   0  0  0  0  0  0  0  0  0  9  0  0
   -2.5093   -1.4453   -0.0742 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.1773   -1.1071   -0.2731 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.3669   -1.8067   -1.1513 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.9553   -2.8740   -1.8310 C   0  0  0  0  0  0  0  0  0 13  0  0
   -2.2984   -3.2150   -1.6304 C   0  0  0  0  0  0  0  0  0 14  0  0
   -3.1047   -2.5019   -0.7424 C   0  0  0  0  0  0  0  0  0 15  0  0
   -0.8846   -0.0133    0.5356 C   0  0  0  0  0  0  0  0  0 16  0  0
 16 11  4  0
 16  8  4  0
  1 16  4  0
 15 14  4  0
 10 15  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  9  5  4  0
  1  9  4  0
  7  8  4  0
  6  7  4  0
  2  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
fluoranthene

> <CAS>
000206-44-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
19

> <nX>
0

> <MAXDP>
0.22

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
2.63

> <AD Eq_1>
0.08

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
benzo(k)fluoranthene
  SciTegic01131010503D

 20 24  0  0  0  0            999 V2000
   -1.3820    5.8545    1.5120 C   0  0  0  0  0  0  0  0  0  1  0  0
   -0.0597    6.0448    1.8953 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.8573    5.0081    1.7679 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.4579    3.7780    1.2577 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.3996    2.7549    1.1408 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.9536    1.5496    0.6276 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.3667    1.3596    0.2450 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.3115    2.3648    0.3550 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.8762    3.5860    0.8710 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.7882    4.6274    1.0011 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.4967    0.0565   -0.2248 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.5672   -0.6670   -0.7267 C   0  0  0  0  0  0  0  0  0 12  0  0
   -1.3006   -1.9907   -1.1076 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.0219   -2.5638   -0.9917 C   0  0  0  0  0  0  0  0  0 14  0  0
    1.0284   -1.8027   -0.4820 C   0  0  0  0  0  0  0  0  0 15  0  0
    2.3454   -2.2231   -0.3055 C   0  0  0  0  0  0  0  0  0 16  0  0
    3.2932   -1.3296    0.2239 C   0  0  0  0  0  0  0  0  0 17  0  0
    2.9644   -0.0149    0.5868 C   0  0  0  0  0  0  0  0  0 18  0  0
    1.6450    0.3647    0.3960 C   0  0  0  0  0  0  0  0  0 19  0  0
    0.7388   -0.5191   -0.1201 C   0  0  0  0  0  0  0  0  0 20  0  0
 20 15  4  0
 20 11  4  0
 19 20  4  0
 19  6  4  0
 18 19  4  0
 17 18  4  0
 16 17  4  0
 15 16  4  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
  7 11  4  0
 10  1  4  0
  9 10  4  0
  9  4  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzo(k)fluoranthene

> <CAS>
000207-08-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
24

> <nX>
0

> <MAXDP>
0.333

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.7

> <AD Eq_1>
0.127**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
chrysene
  SciTegic01131010503D

 18 21  0  0  0  0            999 V2000
   -1.4737    1.5437    0.0002 C   0  0  0  0  0  0  0  0  0  1  0  0
   -0.7774    2.7471   -0.0001 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.6128    2.7460   -0.0004 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.3067    1.5415   -0.0004 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.6966    1.5416   -0.0008 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.3911    0.3377   -0.0008 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.6961   -0.8663   -0.0004 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.3909   -2.0704   -0.0004 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.7813   -2.0721   -0.0008 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.4752   -3.2767   -0.0008 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.7789   -4.4801   -0.0005 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.3887   -4.4790   -0.0001 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.6948   -3.2745   -0.0001 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.3049   -3.2746    0.0002 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.6104   -2.0707    0.0002 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.3054   -0.8667   -0.0001 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.6106    0.3374   -0.0001 C   0  0  0  0  0  0  0  0  0 17  0  0
   -0.7798    0.3391    0.0002 C   0  0  0  0  0  0  0  0  0 18  0  0
 18  1  4  0
 17 18  4  0
 17  4  4  0
 16 17  4  0
 16  7  4  0
 15 16  4  0
 14 15  4  0
 13 14  4  0
 13  8  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
chrysene

> <CAS>
000218-01-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
21

> <nX>
0

> <MAXDP>
0.236

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.06

> <AD Eq_1>
0.097**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
cyclopentane
  SciTegic01131010503D

  5  5  0  0  0  0            999 V2000
    0.4195    0.7533   -0.9641 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.0286    2.1515   -0.9528 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.3736    2.2474    0.5298 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.0410    1.8408    1.1979 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6036    0.8408    0.1897 C   0  0  0  0  0  0  0  0  0  5  0  0
  5  4  1  0
  1  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
cyclopentane

> <CAS>
000287-92-3

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.44

> <AD Eq_1>
0.034

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
cyclo-octane
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    0.4916    0.9326    1.5902 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9437   -0.5842    1.3713 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9911   -1.1284   -0.1303 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.3227   -0.9680   -1.0253 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9554    0.4941   -1.1481 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.0001    1.6846   -1.6206 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.3598    1.9024   -0.8104 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.2663    2.0684    0.7760 C   0  0  0  0  0  0  0  0  0  8  0  0
  8  1  1  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
cyclo-octane

> <CAS>
000292-64-8

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
0

> <MAXDP>
0

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.44

> <AD Eq_1>
0.034

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
parathion methyl
  SciTegic01131010503D

 16 16  0  0  0  0            999 V2000
    4.3159   -3.0068    2.9173 C   0  0  0  0  0  0  0  0  0  1  0  0
    3.7674   -1.7163    2.5993 O   0  0  0  0  0  0  0  0  0  2  0  0
    4.5896   -1.0492    1.4514 P   0  0  0  0  0  0  0  0  0  3  0  0
    4.6801   -2.1051    0.1076 S   0  0  0  0  0  0  0  0  0  4  0  0
    6.0377   -0.7701    1.9470 O   0  0  0  0  0  0  0  0  0  5  0  0
    6.0192    0.2040    3.0033 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.9539    0.3278    1.0372 O   0  0  0  0  0  0  0  0  0  7  0  0
    2.6083    0.2675    0.5926 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.8984   -0.9284    0.5365 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.5802   -0.9452    0.0964 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.0379    0.2378   -0.2909 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.6657    1.4352   -0.2364 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.9840    1.4480    0.2044 C   0  0  0  0  0  0  0  0  0 13  0  0
   -1.3641    0.2234   -0.7341 N   0  0  0  0  0  0  0  0  0 14  0  0
   -1.6207    1.3418   -0.9901 O   0  0  0  0  0  0  0  0  0 15  0  0
   -1.7012   -0.9015   -0.6764 O   0  0  0  0  0  0  0  0  0 16  0  0
 14 16  2  0
 14 15  2  0
 11 14  1  0
 13  8  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  1  0
  3  7  1  0
  5  6  1  0
  3  5  1  0
  3  4  2  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
parathion methyl

> <CAS>
000298-00-0

> <Log BCF>
0

> <Log_inv_Tox>
4.49

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.41

> <nBM>
9

> <nX>
0

> <MAXDP>
3.412

> <nHDon>
0

> <PBT Index>
0.41

> <PBT Index Pred>
0.24

> <AD Eq_1>
0.021

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
aldrin
  SciTegic01131010503D

 18 21  0  0  0  0            999 V2000
    4.5284    0.4168    0.5658 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    3.1072   -0.5590    0.6523 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.4195   -0.8181    1.7444 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.7888   -0.2380    3.3276 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    1.2817   -1.7204    1.3911 C   0  0  1  0  0  0  0  0  0  5  0  0
    0.5449   -2.5021    2.7913 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    0.2255   -1.0554    0.4193 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.5446    0.2758    0.7415 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.5363    1.3244    0.2729 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.6675    0.7321   -1.1829 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.7958    0.7191   -1.5101 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.4899    0.4579   -0.4082 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.0114   -0.7595   -0.8284 C   0  0  0  0  0  0  0  0  0 13  0  0
    2.4700   -1.2730   -0.4956 C   0  0  1  0  0  0  0  0  0 14  0  0
    3.5103   -1.3857   -1.9167 Cl  0  0  0  0  0  0  0  0  0 15  0  0
    2.0383   -2.5711    0.2953 C   0  0  0  0  0  0  0  0  0 16  0  0
    3.4328   -3.4153    0.9735 Cl  0  0  0  0  0  0  0  0  0 17  0  0
    1.0228   -3.6962   -0.6112 Cl  0  0  0  0  0  0  0  0  0 18  0  0
 16 18  1  0
 16 17  1  0
 16  5  1  0
 14 16  1  0
 14 15  1  0
 14  2  1  0
 13 14  1  0
 13  7  1  0
 10 13  1  0
 12  8  1  0
 11 12  2  0
 10 11  1  0
  9 10  1  0
  8  9  1  0
  7  8  1  0
  5  7  1  0
  5  6  1  0
  3  5  1  0
  3  4  1  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
aldrin

> <CAS>
000309-00-2

> <Log BCF>
0

> <Log_inv_Tox>
4.79

> <GHLI>
2.359

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.45

> <nBM>
2

> <nX>
6

> <MAXDP>
2.651

> <nHDon>
0

> <PBT Index>
2.45

> <PBT Index Pred>
2.68

> <AD Eq_1>
0.07

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
delta-hexachlorocyclohexane
  SciTegic01131010503D

 12 12  0  0  0  0            999 V2000
    0.3027    1.0405   -1.0365 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9429    2.3688   -1.0948 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.5424    2.6564    0.4023 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.6847    2.0858    1.6824 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7534    2.1814    1.2965 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.0810    3.8948    0.9734 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    0.9895    0.3873    2.0947 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    1.8037    4.4062    0.4509 Cl  0  0  0  0  0  0  0  0  0  8  0  0
   -0.3120    3.4963   -1.6443 Cl  0  0  0  0  0  0  0  0  0  9  0  0
   -0.9507    1.1798    0.0091 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.3413   -0.4856    0.4632 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    1.5752   -0.0984   -0.5556 Cl  0  0  0  0  0  0  0  0  0 12  0  0
  1 12  1  0
 10 11  1  0
 10  5  1  0
  1 10  1  0
  2  9  1  0
  3  8  1  0
  4  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
delta-hexachlorocyclohexane

> <CAS>
000319-86-8

> <Log BCF>
0

> <Log_inv_Tox>
4.33

> <GHLI>
3.091

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.88

> <nBM>
0

> <nX>
6

> <MAXDP>
1.77

> <nHDon>
0

> <PBT Index>
1.88

> <PBT Index Pred>
2.32

> <AD Eq_1>
0.072

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
diuron
  SciTegic01131010503D

 14 14  0  0  0  0            999 V2000
    3.5734    0.4457    0.5292 O   0  0  0  0  0  0  0  0  0  1  0  0
    3.1232   -0.3072   -0.3418 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.9985   -1.1513   -1.0249 N   0  0  0  0  0  0  0  0  0  3  0  0
    5.3985   -1.1370   -0.7127 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.4982   -2.0334   -2.0396 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.7418   -0.3395   -0.6687 N   0  0  0  0  0  0  0  0  0  6  0  0
    0.7451    0.4644   -0.0527 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.0500    1.3768    0.9532 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.0479    2.1464    1.5327 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.2677    2.0065    1.1076 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.5781    1.0971    0.1038 C   0  0  0  0  0  0  0  0  0 11  0  0
   -3.2129    0.9216   -0.4263 Cl  0  0  0  0  0  0  0  0  0 12  0  0
   -2.5159    2.9612    1.8255 Cl  0  0  0  0  0  0  0  0  0 13  0  0
   -0.5735    0.3291   -0.4736 C   0  0  0  0  0  0  0  0  0 14  0  0
 14 11  4  0
  7 14  4  0
 10 13  1  0
 11 12  1  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  1  0
  2  6  1  0
  3  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
diuron

> <CAS>
000330-54-1

> <Log BCF>
0

> <Log_inv_Tox>
4.22

> <GHLI>
0.222

> <PC1 Scores PCA_A>
-0.07

> <PC1 Scores PCA_B>
0.12

> <nBM>
7

> <nX>
2

> <MAXDP>
4.247

> <nHDon>
1

> <PBT Index>
0.12

> <PBT Index Pred>
0.66

> <AD Eq_1>
0.029

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
linuron
  SciTegic01131010503D

 15 15  0  0  0  0            999 V2000
    3.4094    0.7413    0.4307 O   0  0  0  0  0  0  0  0  0  1  0  0
    3.0132   -0.1012   -0.3836 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.9087   -0.9718   -1.1203 N   0  0  0  0  0  0  0  0  0  3  0  0
    5.2892   -1.0003   -1.0380 O   0  0  0  0  0  0  0  0  0  4  0  0
    5.9342   -0.0837   -0.1398 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.2998   -1.8999   -2.0290 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.6215   -0.2487   -0.6379 N   0  0  0  0  0  0  0  0  0  7  0  0
    0.5895    0.5101   -0.0165 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.8573    1.4796    0.9455 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.1794    2.1992    1.5286 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.4935    1.9520    1.1509 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.7676    0.9853    0.1909 C   0  0  0  0  0  0  0  0  0 12  0  0
   -3.4006    0.6764   -0.2809 Cl  0  0  0  0  0  0  0  0  0 13  0  0
   -2.7848    2.8442    1.8727 Cl  0  0  0  0  0  0  0  0  0 14  0  0
   -0.7284    0.2675   -0.3896 C   0  0  0  0  0  0  0  0  0 15  0  0
 15 12  4  0
  8 15  4  0
 11 14  1  0
 12 13  1  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  1  0
  2  7  1  0
  3  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
linuron

> <CAS>
000330-55-2

> <Log BCF>
0

> <Log_inv_Tox>
4.15

> <GHLI>
0.222

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.15

> <nBM>
7

> <nX>
2

> <MAXDP>
4.353

> <nHDon>
1

> <PBT Index>
0.15

> <PBT Index Pred>
0.65

> <AD Eq_1>
0.031

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
diazinon
  SciTegic01131010503D

 19 19  0  0  0  0            999 V2000
    1.3517   -0.8789    1.2364 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.0669   -0.1325    0.7172 P   0  0  0  0  0  0  0  0  0  2  0  0
    0.0122   -0.2974   -0.8451 O   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2968    0.0052   -1.4075 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.6612    1.5038   -1.3381 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.0878    1.3856    1.1094 O   0  0  0  0  0  0  0  0  0  6  0  0
    1.2424    2.0083    0.6056 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.1421    1.3028   -0.0652 N   0  0  0  0  0  0  0  0  0  8  0  0
    3.2443    1.8737   -0.5402 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.4754    3.1692   -0.3602 N   0  0  0  0  0  0  0  0  0 10  0  0
    2.6113    3.9298    0.3013 C   0  0  0  0  0  0  0  0  0 11  0  0
    2.8872    5.3912    0.4952 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.2403    1.0380   -1.2834 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.6012   -0.2145   -1.9094 C   0  0  0  0  0  0  0  0  0 14  0  0
    5.0892    1.8685   -2.2625 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.4533    3.3637    0.8137 C   0  0  0  0  0  0  0  0  0 16  0  0
   -1.3092   -0.8946    1.3865 S   0  0  0  0  0  0  0  0  0 17  0  0
    1.3327   -1.1369    2.6676 C   0  0  0  0  0  0  0  0  0 18  0  0
    1.4889    0.1400    3.5185 C   0  0  0  0  0  0  0  0  0 19  0  0
 18 19  1  0
  1 18  1  0
  2 17  2  0
 16 11  4  0
  7 16  4  0
 13 15  1  0
 13 14  1  0
  9 13  1  0
 11 12  1  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  1  0
  2  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
diazinon

> <CAS>
000333-41-5

> <Log BCF>
0

> <Log_inv_Tox>
4.51

> <GHLI>
1.271

> <PC1 Scores PCA_A>
0.93

> <PC1 Scores PCA_B>
0.97

> <nBM>
7

> <nX>
0

> <MAXDP>
2.185

> <nHDon>
0

> <PBT Index>
0.97

> <PBT Index Pred>
-0.1

> <AD Eq_1>
0.012

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzene, fluoro-
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    1.9503   -0.3874    0.6906 F   0  0  0  0  0  0  0  0  0  1  0  0
    0.9175    0.4333    0.4518 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.0179    1.7851    0.7614 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.0532    2.6363    0.5137 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.2246    2.1355   -0.0435 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.3250    0.7837   -0.3531 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.2538   -0.0675   -0.1054 C   0  0  0  0  0  0  0  0  0  7  0  0
  7  6  4  0
  2  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzene, fluoro-

> <CAS>
000462-06-6

> <Log BCF>
0

> <Log_inv_Tox>
2.87

> <GHLI>
-0.817

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.57

> <nBM>
6

> <nX>
1

> <MAXDP>
3.907

> <nHDon>
0

> <PBT Index>
-0.57

> <PBT Index Pred>
0.21

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1h-indene, 2,3-dihydro-
  SciTegic01131010503D

  9 10  0  0  0  0            999 V2000
    0.9644   -0.0378    0.4998 C   0  0  0  0  0  0  0  0  0  1  0  0
   -0.0680    0.2762   -0.3541 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.8907    1.3686   -0.1204 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.6472    2.1387    1.0149 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.4003    1.8202    1.8812 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.1511   -0.6517   -1.5092 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.6938   -1.8559   -0.9504 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.2242    0.7253    1.6289 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.7326   -1.2247    0.0488 C   0  0  0  0  0  0  0  0  0  9  0  0
  9  7  1  0
  1  9  1  0
  8  5  4  0
  1  8  4  0
  6  7  1  0
  2  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
1h-indene, 2,3-dihydro-

> <CAS>
000496-11-7

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
6

> <nX>
0

> <MAXDP>
0.238

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-0.17

> <AD Eq_1>
0.023

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,2,3-trimethyl-
  SciTegic01131010503D

  9  9  0  0  0  0            999 V2000
    0.2340    0.4701    0.9018 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.3874    1.8495    0.7974 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.1603    2.5279   -0.2874 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.8592    1.8280   -1.2646 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.0119    0.4504   -1.1595 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.0004    4.0178   -0.4096 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.1449    2.6070    1.8569 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.4652   -0.2279   -0.0764 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.8217   -0.2722    2.0697 C   0  0  0  0  0  0  0  0  0  9  0  0
  1  9  1  0
  8  5  4  0
  1  8  4  0
  2  7  1  0
  3  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,2,3-trimethyl-

> <CAS>
000526-73-8

> <Log BCF>
0

> <Log_inv_Tox>
4.57

> <GHLI>
0.222

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.88

> <nBM>
6

> <nX>
0

> <MAXDP>
0.157

> <nHDon>
0

> <PBT Index>
0.88

> <PBT Index Pred>
-0.16

> <AD Eq_1>
0.024

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
phenol, 2-methyl-4,6-dinitro-
  SciTegic01131010503D

 14 14  0  0  0  0            999 V2000
    2.1300   -1.3123   -0.1734 N   0  0  0  0  0  0  0  0  0  1  0  0
    3.0919   -1.0869    0.4640 O   0  0  0  0  0  0  0  0  0  2  0  0
    1.5626   -2.0074   -0.9330 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.2487   -0.2623    0.0996 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.6210    0.7489    0.9768 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.7533    1.7994    1.2571 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.1899    2.8044    2.1623 N   0  0  0  0  0  0  0  0  0  7  0  0
    2.2722    2.4739    2.4811 O   0  0  0  0  0  0  0  0  0  8  0  0
    0.3233    3.5881    2.2611 O   0  0  0  0  0  0  0  0  0  9  0  0
   -0.5033    1.8317    0.6472 C   0  0  0  0  0  0  0  0  0 10  0  0
   -1.4120    2.8612    0.8926 O   0  0  0  0  0  0  0  0  0 11  0  0
   -0.8732    0.8181   -0.2304 C   0  0  0  0  0  0  0  0  0 12  0  0
   -2.2227    0.8543   -0.8843 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.0010   -0.2276   -0.5051 C   0  0  0  0  0  0  0  0  0 14  0  0
 14 12  4  0
  4 14  4  0
 12 13  1  0
 10 12  4  0
 10 11  1  0
  6 10  4  0
  7  9  2  0
  7  8  2  0
  6  7  1  0
  5  6  4  0
  4  5  4  0
  1  4  1  0
  1  3  2  0
  1  2  2  0
M  END
> <Name>
phenol, 2-methyl-4,6-dinitro-

> <CAS>
000534-52-1

> <Log BCF>
0

> <Log_inv_Tox>
5.06

> <GHLI>
0.36

> <PC1 Scores PCA_A>
0

> <PC1 Scores PCA_B>
0.18

> <nBM>
10

> <nX>
0

> <MAXDP>
3.372

> <nHDon>
1

> <PBT Index>
0.18

> <PBT Index Pred>
0.07

> <AD Eq_1>
0.022

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzene, 1,3-dichloro-
  SciTegic01131010503D

  8  8  0  0  0  0            999 V2000
    1.0339    0.4819    0.4863 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.1021    1.7290    1.0974 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.0652    2.6408    0.9340 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0397    2.3054    0.1595 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1077    1.0583   -0.4515 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.4807    0.6416   -1.4139 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -0.0709    0.1464   -0.2882 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.3225   -0.6510    0.6893 Cl  0  0  0  0  0  0  0  0  0  8  0  0
  1  8  1  0
  7  5  4  0
  1  7  4  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,3-dichloro-

> <CAS>
000541-73-1

> <Log BCF>
0

> <Log_inv_Tox>
4.26

> <GHLI>
1.969

> <PC1 Scores PCA_A>
1.55

> <PC1 Scores PCA_B>
1.52

> <nBM>
6

> <nX>
2

> <MAXDP>
1.449

> <nHDon>
0

> <PBT Index>
1.52

> <PBT Index Pred>
1.04

> <AD Eq_1>
0.011

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
methane, oxybis chloro-
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
   -0.1723   -0.1619   -0.3226 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.2367   -0.3572   -0.1714 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.6407   -0.4400    1.5469 Cl  0  0  0  0  0  0  0  0  0  3  0  0
   -0.5578    1.0592    0.3151 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.3047    2.4113   -0.4269 Cl  0  0  0  0  0  0  0  0  0  5  0  0
  4  5  1  0
  1  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
methane, oxybis chloro-

> <CAS>
000542-88-1

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
0

> <nX>
2

> <MAXDP>
0.884

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-0.21

> <AD Eq_1>
0.022

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
2,3-dimethylnaphthalene
  SciTegic01131010503D

 12 13  0  0  0  0            999 V2000
   -2.3846    0.9600    0.6344 C   0  0  0  0  0  0  0  0  0  1  0  0
   -0.9052    0.9056    0.3736 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.1737    2.0858    0.3060 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.1945    2.0436    0.0653 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.9248    3.2245   -0.0021 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.2934    3.1817   -0.2429 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.9313    1.9585   -0.4163 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.2009    0.7774   -0.3489 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.8325    0.8202   -0.1081 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.1019   -0.3602   -0.0407 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.2666   -0.3188    0.2001 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.0495   -1.6002    0.2715 C   0  0  0  0  0  0  0  0  0 12  0  0
 11 12  1  0
 11  2  4  0
 10 11  4  0
  9 10  4  0
  9  4  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
2,3-dimethylnaphthalene

> <CAS>
000581-40-8

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
11

> <nX>
0

> <MAXDP>
0.241

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
0.91

> <AD Eq_1>
0.033

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
benzene, iodo-
  SciTegic01131010503D

  7  7  0  0  0  0            999 V2000
    0.8256    0.4775    0.4248 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9582    1.8225    0.7513 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.0928    2.7018    0.5160 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2764    2.2359   -0.0458 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.4089    0.8909   -0.3723 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.3579    0.0116   -0.1370 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.3835   -0.8258    0.7736 I   0  0  0  0  0  0  0  0  0  7  0  0
  1  7  1  0
  6  5  4  0
  1  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, iodo-

> <CAS>
000591-50-4

> <Log BCF>
0

> <Log_inv_Tox>
4.27

> <GHLI>
1.725

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.17

> <nBM>
6

> <nX>
1

> <MAXDP>
0.16

> <nHDon>
0

> <PBT Index>
1.17

> <PBT Index Pred>
0.49

> <AD Eq_1>
0.021

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
2-hexanone
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
   -0.0377   -0.6630   -0.0600 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.1866   -0.8254   -0.1109 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.1075   -0.0125    0.7749 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.3945    1.1536    1.5444 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.1867    2.4669    0.7005 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.1899    2.3328   -0.4722 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.7591   -1.8931   -0.9967 C   0  0  0  0  0  0  0  0  0  7  0  0
  2  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
2-hexanone

> <CAS>
000591-78-6

> <Log BCF>
0

> <Log_inv_Tox>
2.37

> <GHLI>
-1.271

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.34

> <nBM>
1

> <nX>
0

> <MAXDP>
3.203

> <nHDon>
0

> <PBT Index>
-1.34

> <PBT Index Pred>
-1.47

> <AD Eq_1>
0.022

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetic acid, 2-propenyl ester
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
    0.4169    2.1816    1.1854 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.9054    2.1694    0.0493 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.3319    0.9598   -0.5310 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.1016   -0.1610    0.3503 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.3498   -0.6138    0.3498 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.1942   -0.2514   -0.6168 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.0549    3.4543   -0.7118 C   0  0  0  0  0  0  0  0  0  7  0  0
  2  7  1  0
  5  6  2  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid, 2-propenyl ester

> <CAS>
000591-87-7

> <Log BCF>
0

> <Log_inv_Tox>
2.65

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.34

> <nBM>
2

> <nX>
0

> <MAXDP>
2.933

> <nHDon>
0

> <PBT Index>
-1.34

> <PBT Index Pred>
-1.23

> <AD Eq_1>
0.018

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1,4-pentadiene
  SciTegic01131010503D

  5  4  0  0  0  0            999 V2000
    1.9475    1.0852    0.0403 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.5633    2.2588   -0.4592 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9351    0.0063    0.3232 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.4443    0.4832   -0.0376 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.4922   -0.3196    0.1349 C   0  0  0  0  0  0  0  0  0  5  0  0
  4  5  2  0
  3  4  1  0
  1  3  1  0
  1  2  2  0
M  END
> <Name>
1,4-pentadiene

> <CAS>
000591-93-5

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
2

> <nX>
0

> <MAXDP>
0.479

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.05

> <AD Eq_1>
0.023

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
formic acid, butyl ester
  SciTegic01131010503D

  7  6  0  0  0  0            999 V2000
    0.6394   -0.2754    2.8812 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.1813   -0.7825    1.8922 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.4409   -0.0097    0.7626 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.9942    1.3331    0.9824 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.2546    2.2507   -0.2504 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.4099    1.8542   -1.5009 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.8237    0.4863   -2.0860 C   0  0  0  0  0  0  0  0  0  7  0  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
formic acid, butyl ester

> <CAS>
000592-84-7

> <Log BCF>
0

> <Log_inv_Tox>
3.1

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.32

> <nBM>
1

> <nX>
0

> <MAXDP>
2.457

> <nHDon>
0

> <PBT Index>
-1.32

> <PBT Index Pred>
-1.41

> <AD Eq_1>
0.018

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, pentachloro-
  SciTegic01131010503D

 11 11  0  0  0  0            999 V2000
    1.1690    0.5786    0.6393 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.9073    1.9181    0.9034 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2842    2.4914    0.4743 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2139    1.7251   -0.2190 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9523    0.3856   -0.4832 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.1084   -0.5657   -1.3449 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -2.6943    2.4375   -0.7522 Cl  0  0  0  0  0  0  0  0  0  7  0  0
   -0.6093    4.1557    0.8026 Cl  0  0  0  0  0  0  0  0  0  8  0  0
    2.0626    2.8702    1.7650 Cl  0  0  0  0  0  0  0  0  0  9  0  0
    0.2393   -0.1880   -0.0542 C   0  0  0  0  0  0  0  0  0 10  0  0
    2.6499   -0.1328    1.1730 Cl  0  0  0  0  0  0  0  0  0 11  0  0
  1 11  1  0
 10  5  4  0
  1 10  4  0
  2  9  1  0
  3  8  1  0
  4  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, pentachloro-

> <CAS>
000608-93-5

> <Log BCF>
0

> <Log_inv_Tox>
6

> <GHLI>
3.446

> <PC1 Scores PCA_A>
3.9

> <PC1 Scores PCA_B>
3.41

> <nBM>
6

> <nX>
5

> <MAXDP>
1.544

> <nHDon>
0

> <PBT Index>
3.41

> <PBT Index Pred>
2.98

> <AD Eq_1>
0.044

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
1-propanamine, n-nitroso-n-propyl-
  SciTegic01131010503D

  9  8  0  0  0  0            999 V2000
   -0.5368   -0.7173   -0.0847 O   0  0  0  0  0  0  0  0  0  1  0  0
    0.6153   -0.9318    0.0148 N   0  0  0  0  0  0  0  0  0  2  0  0
    1.4508   -0.1848    0.7844 N   0  0  0  0  0  0  0  0  0  3  0  0
    1.0203    1.0677    1.4527 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.0370    1.9437    0.6247 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.7023    2.3937   -0.6913 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.7463   -0.7730    1.1163 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.8333    0.2690    1.5103 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.3073    1.0749    0.2711 C   0  0  0  0  0  0  0  0  0  9  0  0
  8  9  1  0
  7  8  1  0
  3  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
1-propanamine, n-nitroso-n-propyl-

> <CAS>
000621-64-7

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
2.961

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.45

> <AD Eq_1>
0.02

> <PBT Index cat>
1

> <US EPA PBT Profiler>
2

$$$$
3-butenoic acid
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
    3.0182    1.2870   -0.0088 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.6343    1.1455    0.0020 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.9325    2.1628    0.0142 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.0377   -0.2653    0.0027 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.4923   -0.3699    0.0063 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.3118    0.6804   -0.0160 C   0  0  0  0  0  0  0  0  0  6  0  0
  5  6  2  0
  4  5  1  0
  2  4  1  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
3-butenoic acid

> <CAS>
000625-38-7

> <Log BCF>
0

> <Log_inv_Tox>
2.48

> <GHLI>
-1.842

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-1.6

> <nBM>
2

> <nX>
0

> <MAXDP>
2.528

> <nHDon>
1

> <PBT Index>
-1.6

> <PBT Index Pred>
-1.59

> <AD Eq_1>
0.015

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
1,4-cyclohexadiene
  SciTegic01131010503D

  6  6  0  0  0  0            999 V2000
   -0.1054    2.7665   -0.0392 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.7847    2.3163    0.8438 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.0243    0.8546    1.1040 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.1593   -0.0484    0.2685 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7308    0.4019   -0.6145 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.9704    1.8636   -0.8747 C   0  0  0  0  0  0  0  0  0  6  0  0
  6  5  1  0
  1  6  1  0
  4  5  2  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
1,4-cyclohexadiene

> <CAS>
000628-41-1

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
2

> <nX>
0

> <MAXDP>
0.181

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.03

> <AD Eq_1>
0.027

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
acetic acid, pentyl ester
  SciTegic01131010503D

  9  8  0  0  0  0            999 V2000
    1.9885   -0.6290    2.7264 O   0  0  0  0  0  0  0  0  0  1  0  0
    2.1821    0.3351    1.9775 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.1668    0.7317    1.0870 O   0  0  0  0  0  0  0  0  0  3  0  0
    1.5653    1.8647    0.2974 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.4525    2.3072   -0.7007 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.1697    1.2484   -1.8104 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.4616   -0.0432   -1.2477 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.7065   -1.0376   -2.3965 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.5032    1.0643    2.0342 C   0  0  0  0  0  0  0  0  0  9  0  0
  2  9  1  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
acetic acid, pentyl ester

> <CAS>
000628-63-7

> <Log BCF>
0

> <Log_inv_Tox>
3.57

> <GHLI>
-1.598

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.9

> <nBM>
1

> <nX>
0

> <MAXDP>
3.185

> <nHDon>
0

> <PBT Index>
-0.9

> <PBT Index Pred>
-1.47

> <AD Eq_1>
0.022

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
benzene, 1,2,3,4-tetrachloro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    1.0851    0.4616    0.8055 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.8058    1.8234    0.8023 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.3726    2.2898    0.2312 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.2718    1.3944   -0.3367 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.9926    0.0324   -0.3335 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.7359    1.9751   -1.0462 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -0.7197    3.9819    0.2271 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    1.9229    2.9360    1.5078 Cl  0  0  0  0  0  0  0  0  0  8  0  0
    0.1861   -0.4341    0.2377 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.5499   -0.1169    1.5155 Cl  0  0  0  0  0  0  0  0  0 10  0  0
  1 10  1  0
  9  5  4  0
  1  9  4  0
  2  8  1  0
  3  7  1  0
  4  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,2,3,4-tetrachloro-

> <CAS>
000634-66-2

> <Log BCF>
0

> <Log_inv_Tox>
5.29

> <GHLI>
2.544

> <PC1 Scores PCA_A>
3.13

> <PC1 Scores PCA_B>
2.75

> <nBM>
6

> <nX>
4

> <MAXDP>
1.523

> <nHDon>
0

> <PBT Index>
2.75

> <PBT Index Pred>
2.33

> <AD Eq_1>
0.028

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
benzene, 1,2,3,5-tetrachloro-
  SciTegic01131010503D

 10 10  0  0  0  0            999 V2000
    1.3466    0.1725    0.2180 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.5393    1.5162    0.5187 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.4527    2.3827    0.5556 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.8261    1.9055    0.2918 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.0187    0.5620   -0.0089 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.6082   -0.0297   -0.3366 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -2.1760    2.9822    0.3377 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    0.6907    4.0524    0.9292 Cl  0  0  0  0  0  0  0  0  0  8  0  0
    0.0677   -0.3048   -0.0459 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.6968   -0.9044    0.1721 Cl  0  0  0  0  0  0  0  0  0 10  0  0
  1 10  1  0
  9  5  4  0
  1  9  4  0
  3  8  1  0
  4  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benzene, 1,2,3,5-tetrachloro-

> <CAS>
000634-90-2

> <Log BCF>
0

> <Log_inv_Tox>
5.75

> <GHLI>
2.544

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.86

> <nBM>
6

> <nX>
4

> <MAXDP>
1.516

> <nHDon>
0

> <PBT Index>
2.86

> <PBT Index Pred>
2.33

> <AD Eq_1>
0.028

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
1-hexyne
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
    0.1559   -0.8079   -0.3698 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.2735   -1.2485   -0.2633 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.2042   -0.2720   -0.4999 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.5008    0.9619    0.4229 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6753    2.2495    0.0801 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.8005    2.1709    0.5385 C   0  0  0  0  0  0  0  0  0  6  0  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  1  3  1  0
  1  2  3  0
M  END
> <Name>
1-hexyne

> <CAS>
000693-02-7

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
0

> <MAXDP>
0.965

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
-1.3

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
carbamothioic acid, dipropyl-, s-ethyl ester
  SciTegic01131010503D

 12 11  0  0  0  0            999 V2000
    0.3137    0.4741   -1.2697 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.3277    0.2157   -0.6129 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.1814    0.0509    0.8062 N   0  0  0  0  0  0  0  0  0  3  0  0
   -0.1802    0.1276    1.3272 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.2765    0.7331    2.7533 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.0055    2.2585    2.7163 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.2947   -0.2943    1.7332 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.6671    0.3954    1.4626 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.5708    1.9269    1.6282 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.8646   -0.0413   -1.4864 S   0  0  0  0  0  0  0  0  0 10  0  0
    2.6742    0.3787   -3.2399 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.6460   -0.5576   -3.9030 C   0  0  0  0  0  0  0  0  0 12  0  0
 11 12  1  0
 10 11  1  0
  2 10  1  0
  8  9  1  0
  7  8  1  0
  3  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
carbamothioic acid, dipropyl-, s-ethyl ester

> <CAS>
000759-94-4

> <Log BCF>
0

> <Log_inv_Tox>
3.2

> <GHLI>
-1.162

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
-0.74

> <nBM>
1

> <nX>
0

> <MAXDP>
4.412

> <nHDon>
0

> <PBT Index>
-0.74

> <PBT Index Pred>
-1.56

> <AD Eq_1>
0.039

> <PBT Index cat>
1

> <US EPA PBT Profiler>
2

$$$$
1-ethylnaphthalene
  SciTegic01131010503D

 12 13  0  0  0  0            999 V2000
   -0.0846    0.2540    3.8049 C   0  0  0  0  0  0  0  0  0  1  0  0
    0.3832    1.0114    2.5454 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1203    0.1888    1.3073 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.4688   -1.0671    1.4115 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7096   -1.8223    0.2694 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.3616   -1.3225   -0.9799 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.2270   -0.0679   -1.0863 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.5744    0.4305   -2.3366 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.1633    1.6850   -2.4460 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.4047    2.4412   -1.3046 C   0  0  0  0  0  0  0  0  0 10  0  0
    1.0573    1.9429   -0.0542 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.4682    0.6880    0.0564 C   0  0  0  0  0  0  0  0  0 12  0  0
 12  7  4  0
 12  3  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
1-ethylnaphthalene

> <CAS>
001127-76-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
11

> <nX>
0

> <MAXDP>
0.197

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
0.91

> <AD Eq_1>
0.033

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
carbofuran
  SciTegic01131010503D

 16 17  0  0  0  0            999 V2000
    3.3371   -0.1905   -1.8935 O   0  0  0  0  0  0  0  0  0  1  0  0
    2.7249   -0.2882   -0.8243 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7173    0.7855   -0.6187 O   0  0  0  0  0  0  0  0  0  3  0  0
    0.7396    1.0005    0.4300 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.0165    2.1610    0.3531 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.0621    3.1216   -0.5941 O   0  0  0  0  0  0  0  0  0  6  0  0
   -1.1375    3.8880   -0.5231 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.5729    3.7942    0.9891 C   0  0  0  0  0  0  0  0  0  8  0  0
   -2.1675    3.1081   -1.3662 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.0343    5.3327   -1.0425 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.9805    2.4721    1.2841 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.2501    1.6441    2.3608 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.5136    0.4661    2.4520 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.4631    0.1568    1.5020 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.1434   -1.4365   -0.0145 N   0  0  0  0  0  0  0  0  0 15  0  0
    2.7362   -1.8766    1.2843 C   0  0  0  0  0  0  0  0  0 16  0  0
 15 16  1  0
  2 15  1  0
 14 13  4  0
  4 14  4  0
 12 13  4  0
 11 12  4  0
 11  8  1  0
  5 11  4  0
  7 10  1  0
  7  9  1  0
  7  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
carbofuran

> <CAS>
001563-66-2

> <Log BCF>
0

> <Log_inv_Tox>
5.42

> <GHLI>
-1.07

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.47

> <nBM>
7

> <nX>
0

> <MAXDP>
4.154

> <nHDon>
1

> <PBT Index>
0.47

> <PBT Index Pred>
-0.63

> <AD Eq_1>
0.024

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
trifluralin
  SciTegic01131010503D

 23 23  0  0  0  0            999 V2000
    0.8232    0.9699    4.6736 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.0695    0.6561    3.1887 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.3483   -0.6608    2.8154 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5365   -1.0518    1.3861 N   0  0  0  0  0  0  0  0  0  4  0  0
   -0.0551   -2.3120    0.8673 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.2239   -2.8877    1.7268 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.5307   -2.0648    1.5531 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.4306   -0.3164    0.5158 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.9334    0.7147   -0.3028 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.7921    1.4114   -1.1441 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.1407    1.1047   -1.1930 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.6378    0.0895   -0.3947 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.8030   -0.6255    0.4564 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.4450   -1.6534    1.2290 N   0  0  0  0  0  0  0  0  0 14  0  0
    2.6478   -2.1775    1.9005 O   0  0  0  0  0  0  0  0  0 15  0  0
    4.5741   -1.6029    0.9056 O   0  0  0  0  0  0  0  0  0 16  0  0
    4.0544    1.8634   -2.1025 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.4520    1.0189   -3.1175 F   0  0  0  0  0  0  0  0  0 18  0  0
    5.1948    2.2164   -1.4119 F   0  0  0  0  0  0  0  0  0 19  0  0
    3.4152    2.9656   -2.6314 F   0  0  0  0  0  0  0  0  0 20  0  0
   -0.4385    1.1217   -0.3379 N   0  0  0  0  0  0  0  0  0 21  0  0
   -0.4723    1.9816   -1.1389 O   0  0  0  0  0  0  0  0  0 22  0  0
   -1.0374    0.4750    0.4265 O   0  0  0  0  0  0  0  0  0 23  0  0
 21 23  2  0
 21 22  2  0
  9 21  1  0
 17 20  1  0
 17 19  1  0
 17 18  1  0
 11 17  1  0
 14 16  2  0
 14 15  2  0
 13 14  1  0
 13  8  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  4  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
trifluralin

> <CAS>
001582-09-8

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
10

> <nX>
3

> <MAXDP>
4.845

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
2.3

> <AD Eq_1>
0.052

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
propane, 2-methoxy-2-methyl-
  SciTegic01131010503D

  6  5  0  0  0  0            999 V2000
   -0.3480   -0.0075   -0.2178 O   0  0  0  0  0  0  0  0  0  1  0  0
    1.0864   -0.0496   -0.0639 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.4624    0.0282    1.4319 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.7363    1.1292   -0.8209 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.6149   -1.3732   -0.6465 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.8885    1.2141    0.3135 C   0  0  0  0  0  0  0  0  0  6  0  0
  1  6  1  0
  2  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
propane, 2-methoxy-2-methyl-

> <CAS>
001634-04-4

> <Log BCF>
0

> <Log_inv_Tox>
2.12

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
-2.23

> <PC1 Scores PCA_B>
-1.55

> <nBM>
0

> <nX>
0

> <MAXDP>
1.438

> <nHDon>
0

> <PBT Index>
-1.55

> <PBT Index Pred>
-1.55

> <AD Eq_1>
0.021

> <PBT Index cat>
1

> <US EPA PBT Profiler>
1

$$$$
2,3,7,8-TCDD
  SciTegic01131010503D

 18 20  0  0  0  0            999 V2000
   -2.7774    0.5741   -1.2412 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -1.1718    0.6438   -0.6076 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.3373    1.7037   -0.9434 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.9543    1.7583   -0.4326 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.7711    2.7937   -0.7598 O   0  0  0  0  0  0  0  0  0  5  0  0
    3.0336    2.8488   -0.2605 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.8677    3.9091   -0.5953 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.1591    3.9642   -0.0834 C   0  0  0  0  0  0  0  0  0  8  0  0
    6.1974    5.2811   -0.4981 Cl  0  0  0  0  0  0  0  0  0  9  0  0
    5.6158    2.9598    0.7625 C   0  0  0  0  0  0  0  0  0 10  0  0
    7.2209    3.0304    1.3974 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    4.7817    1.8993    1.0973 C   0  0  0  0  0  0  0  0  0 12  0  0
    3.4905    1.8441    0.5857 C   0  0  0  0  0  0  0  0  0 13  0  0
    2.6739    0.8083    0.9122 O   0  0  0  0  0  0  0  0  0 14  0  0
    1.4112    0.7536    0.4135 C   0  0  0  0  0  0  0  0  0 15  0  0
    0.5767   -0.3060    0.7492 C   0  0  0  0  0  0  0  0  0 16  0  0
   -0.7151   -0.3605    0.2383 C   0  0  0  0  0  0  0  0  0 17  0  0
   -1.7540   -1.6766    0.6543 Cl  0  0  0  0  0  0  0  0  0 18  0  0
 17 18  1  0
 17  2  4  0
 16 17  4  0
 15 16  4  0
 15  4  4  0
 14 15  1  0
 13 14  1  0
 13  6  4  0
 12 13  4  0
 10 12  4  0
 10 11  1  0
  8 10  4  0
  8  9  1  0
  7  8  4  0
  6  7  4  0
  5  6  1  0
  4  5  1  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
2,3,7,8-TCDD

> <CAS>
001746-01-6

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
4

> <MAXDP>
2.138

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.58

> <AD Eq_1>
0.041

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
atrazine
  SciTegic01131010503D

 14 14  0  0  0  0            999 V2000
    0.6358    1.4380   -0.8933 N   0  0  0  0  0  0  0  0  0  1  0  0
    0.1685    2.4431   -0.1665 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.5123    2.1979    0.9452 N   0  0  0  0  0  0  0  0  0  3  0  0
   -0.7303    0.9480    1.3358 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.2612   -0.0555    0.6051 N   0  0  0  0  0  0  0  0  0  5  0  0
   -1.4545    0.6562    2.5197 N   0  0  0  0  0  0  0  0  0  6  0  0
   -1.9939    1.6775    3.4035 C   0  0  0  0  0  0  0  0  0  7  0  0
   -3.0127    2.5732    2.6634 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.8615    2.5490    3.9904 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.3901    3.7585   -0.5696 N   0  0  0  0  0  0  0  0  0 10  0  0
   -0.1223    4.8426    0.2164 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.2284    6.1781   -0.4625 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.4205    0.1878   -0.5064 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.0285   -1.1249   -1.4509 Cl  0  0  0  0  0  0  0  0  0 14  0  0
 13 14  1  0
 13  5  4  0
  1 13  4  0
 11 12  1  0
 10 11  1  0
  2 10  1  0
  7  9  1  0
  7  8  1  0
  6  7  1  0
  4  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
atrazine

> <CAS>
001912-24-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
6

> <nX>
1

> <MAXDP>
1.616

> <nHDon>
2

> <PBT Index>
 --

> <PBT Index Pred>
-0.4

> <AD Eq_1>
0.049

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
dicamba
  SciTegic01131010503D

 13 13  0  0  0  0            999 V2000
    2.1460    2.2758   -0.9081 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.7486    1.0019   -0.9807 O   0  0  0  0  0  0  0  0  0  2  0  0
    2.1880   -0.2410   -0.4175 C   0  0  0  0  0  0  0  0  0  3  0  0
    3.0655   -1.2888   -0.6873 C   0  0  0  0  0  0  0  0  0  4  0  0
    4.5185   -0.9504   -1.5580 Cl  0  0  0  0  0  0  0  0  0  5  0  0
    2.8179   -2.5881   -0.2851 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.6586   -2.8604    0.4102 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.7608   -1.8436    0.6975 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.6564   -2.3232    1.5772 Cl  0  0  0  0  0  0  0  0  0  9  0  0
    0.9874   -0.5135    0.3005 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.1375    0.4890    0.7159 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.1373    1.8266    0.4403 O   0  0  0  0  0  0  0  0  0 12  0  0
   -1.1193    0.0846    1.3412 O   0  0  0  0  0  0  0  0  0 13  0  0
 11 13  2  0
 11 12  1  0
 10 11  1  0
 10  3  4  0
  8 10  4  0
  8  9  1  0
  7  8  4  0
  6  7  4  0
  4  6  4  0
  4  5  1  0
  3  4  4  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
dicamba

> <CAS>
001918-00-9

> <Log BCF>
0

> <Log_inv_Tox>
4.62

> <GHLI>
-0.233

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.72

> <nBM>
7

> <nX>
2

> <MAXDP>
3.731

> <nHDon>
1

> <PBT Index>
0.72

> <PBT Index Pred>
0.7

> <AD Eq_1>
0.023

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
decachlorobiphenyl  (PCB 209)
  SciTegic01131010503D

 22 23  0  0  0  0            999 V2000
   -3.3455    3.6315    3.2096 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -2.2330    2.6266    2.3518 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.9106    3.0185    2.2048 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.3790    4.5187    2.8753 Cl  0  0  0  0  0  0  0  0  0  4  0  0
   -0.0122    2.2120    1.5167 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.6190    2.7748    1.3409 Cl  0  0  0  0  0  0  0  0  0  6  0  0
   -0.4307    0.9984    0.9622 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.7662    0.6133    1.1147 C   0  0  0  0  0  0  0  0  0  8  0  0
   -2.3534   -0.8926    0.4857 Cl  0  0  0  0  0  0  0  0  0  9  0  0
   -2.6580    1.4239    1.8069 C   0  0  0  0  0  0  0  0  0 10  0  0
   -4.3018    0.9284    1.9939 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    0.5436    0.1182    0.2110 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.2728   -0.2864   -1.0997 C   0  0  0  0  0  0  0  0  0 13  0  0
   -1.1622    0.2255   -1.9287 Cl  0  0  0  0  0  0  0  0  0 14  0  0
    1.1710   -1.0937   -1.7872 C   0  0  0  0  0  0  0  0  0 15  0  0
    0.8251   -1.5764   -3.4088 Cl  0  0  0  0  0  0  0  0  0 16  0  0
    2.3460   -1.5099   -1.1786 C   0  0  0  0  0  0  0  0  0 17  0  0
    3.4585   -2.5149   -2.0363 Cl  0  0  0  0  0  0  0  0  0 18  0  0
    2.6234   -1.1154    0.1220 C   0  0  0  0  0  0  0  0  0 19  0  0
    4.0815   -1.6373    0.8861 Cl  0  0  0  0  0  0  0  0  0 20  0  0
    1.7315   -0.3056    0.8148 C   0  0  0  0  0  0  0  0  0 21  0  0
    2.1225    0.1258    2.4486 Cl  0  0  0  0  0  0  0  0  0 22  0  0
 21 22  1  0
 21 12  4  0
 19 21  4  0
 19 20  1  0
 17 19  4  0
 17 18  1  0
 15 17  4  0
 15 16  1  0
 13 15  4  0
 13 14  1  0
 12 13  4  0
  7 12  1  0
 10 11  1  0
 10  2  4  0
  8 10  4  0
  8  9  1  0
  7  8  4  0
  5  7  4  0
  5  6  1  0
  3  5  4  0
  3  4  1  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
decachlorobiphenyl  (PCB 209)

> <CAS>
002051-24-3

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
10

> <MAXDP>
2.092

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
7.48

> <AD Eq_1>
0.212**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
3 chlorobiphenyl  (PCB 3)
  SciTegic01131010503D

 13 14  0  0  0  0            999 V2000
   -1.8400    5.2362    1.7861 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -0.7620    3.8978    1.9634 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.0850    3.7044    3.1622 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.7825    2.6273    3.3047 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.9728    1.7438    2.2483 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.2956    1.9374    1.0496 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.5718    3.0144    0.9070 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.4954    1.0090   -0.0607 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.1820    1.2030   -1.2593 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.0080    0.3197   -2.3159 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.8755   -0.7576   -2.1738 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.5529   -0.9516   -0.9752 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.3628   -0.0683    0.0814 C   0  0  0  0  0  0  0  0  0 13  0  0
 13  8  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  6  8  1  0
  7  2  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
3 chlorobiphenyl  (PCB 3)

> <CAS>
002051-61-8

> <Log BCF>
0

> <Log_inv_Tox>
5.07

> <GHLI>
2.397

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.47

> <nBM>
12

> <nX>
1

> <MAXDP>
1.784

> <nHDon>
0

> <PBT Index>
2.47

> <PBT Index Pred>
1.66

> <AD Eq_1>
0.021

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
diallate
  SciTegic01131010503D

 15 14  0  0  0  0            999 V2000
    3.1104    2.6374    1.3459 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.4215    3.5325    0.2882 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.7804    5.0108    0.5747 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.9705    3.3103    0.2817 N   0  0  0  0  0  0  0  0  0  4  0  0
    0.0775    4.4050    0.6797 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.7622    3.9946    1.9146 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.8977    4.7606   -0.4713 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.4424    2.0347   -0.1287 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.7763    1.8221   -0.1379 O   0  0  0  0  0  0  0  0  0  9  0  0
    1.5222    0.7558   -0.7346 S   0  0  0  0  0  0  0  0  0 10  0  0
    0.5508   -0.6955   -1.2171 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.1054   -1.3238   -0.0155 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.2129   -0.7247    1.5758 Cl  0  0  0  0  0  0  0  0  0 13  0  0
   -0.9291   -2.3563   -0.1789 C   0  0  0  0  0  0  0  0  0 14  0  0
   -1.6805   -3.0863    1.1950 Cl  0  0  0  0  0  0  0  0  0 15  0  0
 14 15  1  0
 12 14  2  0
 12 13  1  0
 11 12  1  0
 10 11  1  0
  8 10  1  0
  8  9  2  0
  4  8  1  0
  5  7  1  0
  5  6  1  0
  4  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
diallate

> <CAS>
002303-16-4

> <Log BCF>
0

> <Log_inv_Tox>
3.49

> <GHLI>
0.549

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.39

> <nBM>
2

> <nX>
2

> <MAXDP>
4.806

> <nHDon>
0

> <PBT Index>
0.39

> <PBT Index Pred>
-0.07

> <AD Eq_1>
0.043

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
triallate
  SciTegic01131010503D

 16 15  0  0  0  0            999 V2000
    3.3564    3.1224    0.6709 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.2990    3.5933   -0.3576 C   0  0  0  0  0  0  0  0  0  2  0  0
    2.4693    5.1161   -0.5780 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.9421    3.2520    0.0931 N   0  0  0  0  0  0  0  0  0  4  0  0
   -0.0065    4.3349    0.3819 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.4724    4.2702    1.8587 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.2567    4.2193   -0.5250 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.5601    1.8698    0.2499 C   0  0  0  0  0  0  0  0  0  8  0  0
   -0.5712    1.5659    0.6495 O   0  0  0  0  0  0  0  0  0  9  0  0
    1.6699    0.5543   -0.2129 S   0  0  0  0  0  0  0  0  0 10  0  0
    1.5133   -0.8144    0.9710 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.1351   -1.4615    1.0348 C   0  0  0  0  0  0  0  0  0 12  0  0
   -0.4050   -2.0660    2.5600 Cl  0  0  0  0  0  0  0  0  0 13  0  0
   -0.6733   -1.6044   -0.0228 C   0  0  0  0  0  0  0  0  0 14  0  0
   -2.2062   -2.3673    0.2079 Cl  0  0  0  0  0  0  0  0  0 15  0  0
   -0.2309   -1.0854   -1.6138 Cl  0  0  0  0  0  0  0  0  0 16  0  0
 14 16  1  0
 14 15  1  0
 12 14  2  0
 12 13  1  0
 11 12  1  0
 10 11  1  0
  8 10  1  0
  8  9  2  0
  4  8  1  0
  5  7  1  0
  5  6  1  0
  4  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
triallate

> <CAS>
002303-17-5

> <Log BCF>
0

> <Log_inv_Tox>
3.75

> <GHLI>
-0.37

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.32

> <nBM>
2

> <nX>
3

> <MAXDP>
4.875

> <nHDon>
0

> <PBT Index>
0.32

> <PBT Index Pred>
0.57

> <AD Eq_1>
0.052

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
2-methoxytetrachlorophenol
  SciTegic01131010503D

 13 13  0  0  0  0            999 V2000
   -2.3658    1.6027   -0.0860 C   0  0  0  0  0  0  0  0  0  1  0  0
   -1.8986    0.3795    0.4801 O   0  0  0  0  0  0  0  0  0  2  0  0
   -0.5298   -0.0461    0.2410 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.1988   -1.2550    0.8477 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.1592   -1.9245    1.5972 O   0  0  0  0  0  0  0  0  0  5  0  0
    1.0688   -1.8057    0.7204 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.4424   -3.3074    1.4876 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    2.0332   -1.1468   -0.0242 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.6142   -1.8222   -0.1899 Cl  0  0  0  0  0  0  0  0  0  9  0  0
    1.7221    0.0587   -0.6360 C   0  0  0  0  0  0  0  0  0 10  0  0
    2.9281    0.8763   -1.5633 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    0.4543    0.6208   -0.5155 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.2340    2.1394   -1.3483 Cl  0  0  0  0  0  0  0  0  0 13  0  0
 12 13  1  0
 12  3  4  0
 10 12  4  0
 10 11  1  0
  8 10  4  0
  8  9  1  0
  6  8  4  0
  6  7  1  0
  4  6  4  0
  4  5  1  0
  3  4  4  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
2-methoxytetrachlorophenol

> <CAS>
002539-17-5

> <Log BCF>
0

> <Log_inv_Tox>
5.54

> <GHLI>
0.36

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.76

> <nBM>
6

> <nX>
4

> <MAXDP>
3.399

> <nHDon>
1

> <PBT Index>
1.76

> <PBT Index Pred>
1.81

> <AD Eq_1>
0.043

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
octachlorodibenzo-p-dioxin
  SciTegic01131010503D

 22 24  0  0  0  0            999 V2000
   -1.5758    3.0189    2.7417 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -0.5603    2.2152    1.5989 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2214    2.8449    0.4067 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.8160    4.4308    0.0685 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    0.5957    2.1982   -0.5133 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.0174    2.9790   -1.9946 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    1.0736    0.9221   -0.2409 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.8712    0.2902   -1.1394 O   0  0  0  0  0  0  0  0  0  8  0  0
    2.3360   -0.9574   -0.8748 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.1502   -1.6050   -1.7959 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.5702   -0.8217   -3.2764 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    3.6257   -2.8828   -1.5250 C   0  0  0  0  0  0  0  0  0 12  0  0
    4.6376   -3.6884   -2.6698 Cl  0  0  0  0  0  0  0  0  0 13  0  0
    3.2869   -3.5125   -0.3328 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.8777   -5.1003    0.0034 Cl  0  0  0  0  0  0  0  0  0 15  0  0
    2.4724   -2.8645    0.5886 C   0  0  0  0  0  0  0  0  0 16  0  0
    2.0506   -3.6454    2.0699 Cl  0  0  0  0  0  0  0  0  0 17  0  0
    1.9971   -1.5872    0.3176 C   0  0  0  0  0  0  0  0  0 18  0  0
    1.2014   -0.9544    1.2171 O   0  0  0  0  0  0  0  0  0 19  0  0
    0.7347    0.2923    0.9515 C   0  0  0  0  0  0  0  0  0 20  0  0
   -0.0821    0.9387    1.8713 C   0  0  0  0  0  0  0  0  0 21  0  0
   -0.5022    0.1552    3.3517 Cl  0  0  0  0  0  0  0  0  0 22  0  0
 21 22  1  0
 21  2  4  0
 20 21  4  0
 20  7  4  0
 19 20  1  0
 18 19  1  0
 18  9  4  0
 16 18  4  0
 16 17  1  0
 14 16  4  0
 14 15  1  0
 12 14  4  0
 12 13  1  0
 10 12  4  0
 10 11  1  0
  9 10  4  0
  8  9  1  0
  7  8  1  0
  5  7  4  0
  5  6  1  0
  3  5  4  0
  3  4  1  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
octachlorodibenzo-p-dioxin

> <CAS>
003268-87-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
8

> <MAXDP>
2.128

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
6.18

> <AD Eq_1>
0.136**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
o,p' - DDE
  SciTegic01131010503D

 18 19  0  0  0  0            999 V2000
   -1.5693    2.7605    3.1366 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -0.6385    1.5204    2.3532 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2253    1.6719    1.0619 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.6563    2.9243    0.2850 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.3112    3.6905   -0.3653 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.0288    4.8345   -1.0760 C   0  0  0  0  0  0  0  0  0  6  0  0
   -1.3564    5.2304   -1.1518 C   0  0  0  0  0  0  0  0  0  7  0  0
   -2.3333    4.4719   -0.5214 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.9939    3.3284    0.1943 C   0  0  0  0  0  0  0  0  0  9  0  0
   -3.2824    2.4092    0.9101 Cl  0  0  0  0  0  0  0  0  0 10  0  0
    0.6929    0.6395    0.3459 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.9707    0.7747   -1.0137 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.7775   -0.1361   -1.6856 C   0  0  0  0  0  0  0  0  0 13  0  0
    2.3238   -1.2131   -1.0016 C   0  0  0  0  0  0  0  0  0 14  0  0
    2.0564   -1.3701    0.3512 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.2478   -0.4512    1.0100 C   0  0  0  0  0  0  0  0  0 16  0  0
    3.3275   -2.3508   -1.8285 Cl  0  0  0  0  0  0  0  0  0 17  0  0
   -0.2403    0.1541    3.3538 Cl  0  0  0  0  0  0  0  0  0 18  0  0
  2 18  1  0
 14 17  1  0
 16 11  4  0
 15 16  4  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
  3 11  1  0
  9 10  1  0
  9  4  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  1  0
  2  3  2  0
  1  2  1  0
M  END
> <Name>
o,p' - DDE

> <CAS>
003424-82-6

> <Log BCF>
0

> <Log_inv_Tox>
6.25

> <GHLI>
3.776

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
3.87

> <nBM>
13

> <nX>
4

> <MAXDP>
2.056

> <nHDon>
0

> <PBT Index>
3.87

> <PBT Index Pred>
3.8

> <AD Eq_1>
0.046

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
2,8-dichlorodibenzofuran
  SciTegic01131010503D

 15 17  0  0  0  0            999 V2000
   -3.0294    2.8556    1.6257 C   0  0  0  0  0  0  0  0  0  1  0  0
   -1.7586    3.1202    1.9529 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.7429    2.2258    1.4450 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0479    1.1918    0.6914 C   0  0  0  0  0  0  0  0  0  4  0  0
   -2.4006    0.8664    0.3126 C   0  0  0  0  0  0  0  0  0  5  0  0
   -3.3678    1.6724    0.7645 C   0  0  0  0  0  0  0  0  0  6  0  0
   -5.0150    1.3506    0.3551 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    0.1624    0.5318    0.3685 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.1395    1.1993    0.9429 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.6311    2.2869    1.6423 O   0  0  0  0  0  0  0  0  0 10  0  0
    2.5189    0.7876    0.8119 C   0  0  0  0  0  0  0  0  0 11  0  0
    2.7669   -0.3051    0.0795 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.6444   -1.0607   -0.5725 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.3796   -0.6496   -0.4290 C   0  0  0  0  0  0  0  0  0 14  0  0
    1.9884   -2.4684   -1.5131 Cl  0  0  0  0  0  0  0  0  0 15  0  0
 13 15  1  0
 14  8  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
  9 11  4  0
 10  3  4  0
  9 10  4  0
  8  9  4  0
  4  8  4  0
  6  7  1  0
  6  1  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
2,8-dichlorodibenzofuran

> <CAS>
005409-83-6

> <Log BCF>
0

> <Log_inv_Tox>
6.09

> <GHLI>
1.399

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.52

> <nBM>
15

> <nX>
2

> <MAXDP>
2.145

> <nHDon>
0

> <PBT Index>
2.52

> <PBT Index Pred>
2.93

> <AD Eq_1>
0.038

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
benzene, 1-chloro-4-phenoxy-
  SciTegic01131010503D

 14 15  0  0  0  0            999 V2000
    1.5192   -0.6411    0.3109 O   0  0  0  0  0  0  0  0  0  1  0  0
    2.9123   -0.2355    0.4611 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.8500   -1.2610    0.5419 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.2050   -0.9852    0.6862 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.6422    0.3312    0.7520 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.7199    1.3663    0.6730 C   0  0  0  0  0  0  0  0  0  6  0  0
    7.3251    0.6794    0.9313 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    3.3672    1.0806    0.5288 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.3892    0.2757    0.2086 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.4727    1.6670    0.2390 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.6661    2.4572    0.1338 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.9136    1.8627   -0.0044 C   0  0  0  0  0  0  0  0  0 12  0  0
   -2.0126    0.4778   -0.0363 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.8682   -0.3047    0.0696 C   0  0  0  0  0  0  0  0  0 14  0  0
 14 13  4  0
  9 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  1  9  1  0
  8  6  4  0
  2  8  4  0
  5  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
benzene, 1-chloro-4-phenoxy-

> <CAS>
007005-72-3

> <Log BCF>
0

> <Log_inv_Tox>
5.37

> <GHLI>
-0.477

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.32

> <nBM>
12

> <nX>
1

> <MAXDP>
2.075

> <nHDon>
0

> <PBT Index>
1.32

> <PBT Index Pred>
1.64

> <AD Eq_1>
0.021

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
mecoprop
  SciTegic01131010503D

 14 14  0  0  0  0            999 V2000
    2.8975    1.2656   -1.0753 O   0  0  0  0  0  0  0  0  0  1  0  0
    3.3448    0.2050   -0.6237 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.4814   -0.3590   -1.1934 O   0  0  0  0  0  0  0  0  0  3  0  0
    2.6885   -0.4720    0.5745 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.9205    0.4397    1.4077 O   0  0  0  0  0  0  0  0  0  5  0  0
    0.6647    0.8497    0.8730 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.0945    1.7654    1.5934 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.3295    2.1866    1.1136 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.8140    1.6908   -0.0908 C   0  0  0  0  0  0  0  0  0  9  0  0
   -1.0633    0.7717   -0.8135 C   0  0  0  0  0  0  0  0  0 10  0  0
   -3.3485    2.2147   -0.6872 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    0.4228    2.3025    2.8954 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.1709    0.3520   -0.3312 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.7664   -1.2226    1.3761 C   0  0  0  0  0  0  0  0  0 14  0  0
  4 14  1  0
 13 10  4  0
  6 13  4  0
  7 12  1  0
  9 11  1  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  1  0
  4  5  1  0
  2  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
mecoprop

> <CAS>
007085-19-0

> <Log BCF>
0

> <Log_inv_Tox>
4.75

> <GHLI>
-1.162

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
0.28

> <nBM>
7

> <nX>
1

> <MAXDP>
3.531

> <nHDon>
1

> <PBT Index>
0.28

> <PBT Index Pred>
0.06

> <AD Eq_1>
0.017

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
toxaphene
  SciTegic01131010503D

 18 19  0  0  0  0            999 V2000
    1.6972    0.9845   -1.2734 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.9617    0.6035   -0.0257 C   0  0  0  0  0  0  0  0  0  2  0  0
    3.2059    0.9602    0.7132 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.8067    0.2539    2.1184 C   0  0  2  0  0  0  0  0  0  4  0  0
    2.6481   -1.2735    2.0380 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.5091   -1.5675    1.0479 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.9453   -0.1265    0.8927 C   0  0  1  0  0  0  0  0  0  7  0  0
    1.2428    0.5201    2.3126 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.5205   -0.3509    3.6701 Cl  0  0  0  0  0  0  0  0  0  9  0  0
    0.7271    2.1729    2.4701 Cl  0  0  0  0  0  0  0  0  0 10  0  0
   -0.6993   -0.1417    0.2523 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    0.4777   -2.7264    1.8968 Cl  0  0  0  0  0  0  0  0  0 12  0  0
    4.0152   -2.3937    1.9708 Cl  0  0  0  0  0  0  0  0  0 13  0  0
    3.8941    0.6875    3.4389 Cl  0  0  0  0  0  0  0  0  0 14  0  0
    3.4853    2.5367    0.6260 C   0  0  0  0  0  0  0  0  0 15  0  0
    2.2805    3.7449    1.0444 Cl  0  0  0  0  0  0  0  0  0 16  0  0
    4.5472    0.5172    0.0111 C   0  0  0  0  0  0  0  0  0 17  0  0
    4.6462   -1.1753   -0.4816 Cl  0  0  0  0  0  0  0  0  0 18  0  0
 17 18  1  0
  3 17  1  0
 15 16  1  0
  3 15  1  0
  4 14  1  0
  5 13  1  0
  6 12  1  0
  7 11  1  0
  8 10  1  0
  8  9  1  0
  8  4  1  0
  7  8  1  0
  7  2  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  2  0
M  END
> <Name>
toxaphene

> <CAS>
008001-35-2

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
1

> <nX>
8

> <MAXDP>
2.488

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.78

> <AD Eq_1>
0.127**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
benomyl
  SciTegic01131010503D

 21 22  0  0  0  0            999 V2000
   -2.1431    0.7445   -1.6635 C   0  0  0  0  0  0  0  0  0  1  0  0
   -2.6201    1.3264   -0.4839 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.8670    1.3017    0.6903 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.6313    0.6771    0.6320 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.3246    0.5083    1.6501 N   0  0  0  0  0  0  0  0  0  5  0  0
    1.3124   -0.1269    1.1196 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.4726   -0.5074    1.8026 N   0  0  0  0  0  0  0  0  0  7  0  0
    2.6172   -0.2357    3.1683 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.7194    0.3481    3.7864 O   0  0  0  0  0  0  0  0  0  9  0  0
    3.7730   -0.6354    3.8353 O   0  0  0  0  0  0  0  0  0 10  0  0
    3.6895   -0.2600    5.2140 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.0578   -0.4036   -0.2473 N   0  0  0  0  0  0  0  0  0 12  0  0
    1.9162   -1.0674   -1.1305 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.5836   -1.2648   -2.3042 O   0  0  0  0  0  0  0  0  0 14  0  0
    3.1901   -1.4365   -0.7089 N   0  0  0  0  0  0  0  0  0 15  0  0
    4.0915   -2.0568   -1.6349 C   0  0  0  0  0  0  0  0  0 16  0  0
    5.5483   -1.5275   -1.4780 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.7112   -0.0407   -1.9373 C   0  0  0  0  0  0  0  0  0 18  0  0
    4.9517    0.9561   -1.0336 C   0  0  0  0  0  0  0  0  0 19  0  0
   -0.1673    0.1076   -0.5262 C   0  0  0  0  0  0  0  0  0 20  0  0
   -0.8969    0.1202   -1.7044 C   0  0  0  0  0  0  0  0  0 21  0  0
 21  1  4  0
 20 21  4  0
 20  4  4  0
 12 20  4  0
 18 19  1  0
 17 18  1  0
 16 17  1  0
 15 16  1  0
 13 15  1  0
 13 14  2  0
 12 13  1  0
  6 12  4  0
 10 11  1  0
  8 10  1  0
  8  9  2  0
  7  8  1  0
  6  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
benomyl

> <CAS>
017804-35-2

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
0

> <MAXDP>
5.305

> <nHDon>
2

> <PBT Index>
 --

> <PBT Index Pred>
-0.03

> <AD Eq_1>
0.078

> <PBT Index cat>
2

> <US EPA PBT Profiler>
1

$$$$
2,3,4-trichlorobiphenyl  (PCB 21)
  SciTegic01131010503D

 15 16  0  0  0  0            999 V2000
    3.0414   -0.1338    2.2074 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    1.6432    0.2429    1.2652 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.7485    1.2087    1.7020 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.3719    1.5032    0.9365 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6167    0.8461   -0.2659 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.8599    1.2504   -1.0041 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.6622    2.2371   -0.4393 C   0  0  0  0  0  0  0  0  0  7  0  0
   -3.8262    2.6548   -1.0743 C   0  0  0  0  0  0  0  0  0  8  0  0
   -4.1992    2.0861   -2.2858 C   0  0  0  0  0  0  0  0  0  9  0  0
   -2.2417    0.6869   -2.2174 C   0  0  0  0  0  0  0  0  0 10  0  0
   -3.4044    1.1002   -2.8574 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.4117   -0.4207    0.0677 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.5288   -1.6224   -0.4718 Cl  0  0  0  0  0  0  0  0  0 13  0  0
    0.2906   -0.1294   -0.7032 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.1034   -1.0217   -2.1818 Cl  0  0  0  0  0  0  0  0  0 15  0  0
 14 15  1  0
 14  5  4  0
 12 14  4  0
 12 13  1  0
  2 12  4  0
 11  9  4  0
 10 11  4  0
  6 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  4  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
2,3,4-trichlorobiphenyl  (PCB 21)

> <CAS>
055702-46-0

> <Log BCF>
0

> <Log_inv_Tox>
6.07

> <GHLI>
3.68

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
3.72

> <nBM>
12

> <nX>
3

> <MAXDP>
2.006

> <nHDon>
0

> <PBT Index>
3.72

> <PBT Index Pred>
2.94

> <AD Eq_1>
0.03

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
2,3,3',4',5'-pentachlorobiphenyl  (PCB 122)
  SciTegic01131010503D

 17 18  0  0  0  0            999 V2000
   -0.5140    5.2548    3.5187 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -0.2763    3.9830    2.3741 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.4245    2.8402    2.7376 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.6140    1.8187    1.8144 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.1082    1.9259    0.5229 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.5923    3.0745    0.1682 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.7853    4.0996    1.0870 C   0  0  0  0  0  0  0  0  0  7  0  0
   -1.6579    5.5181    0.6288 Cl  0  0  0  0  0  0  0  0  0  8  0  0
    0.2804    0.8576   -0.5169 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.2812    1.1145   -1.7644 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.1821    0.1955   -2.8006 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.4871   -1.0022   -2.5954 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.0521   -1.2714   -1.3556 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.9559   -0.3540   -0.3137 C   0  0  0  0  0  0  0  0  0 14  0  0
    1.7003   -0.7981    1.1919 Cl  0  0  0  0  0  0  0  0  0 15  0  0
    1.8847   -2.7635   -1.1026 Cl  0  0  0  0  0  0  0  0  0 16  0  0
    1.0603    2.6889    4.3364 Cl  0  0  0  0  0  0  0  0  0 17  0  0
  3 17  1  0
 13 16  1  0
 14 15  1  0
 14  9  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  5  9  1  0
  7  8  1  0
  7  2  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
2,3,3',4',5'-pentachlorobiphenyl  (PCB 122)

> <CAS>
076842-07-4

> <Log BCF>
0

> <Log_inv_Tox>
7.12

> <GHLI>
4.255

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
5.02

> <nBM>
12

> <nX>
5

> <MAXDP>
2.01

> <nHDon>
0

> <PBT Index>
5.02

> <PBT Index Pred>
4.24

> <AD Eq_1>
0.058

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
2,2' dichlorobiphenyl
  SciTegic01131010503D

 14 15  0  0  0  0            999 V2000
   -3.0613    3.7613   -0.0932 C   0  0  0  0  0  0  0  0  0  1  0  0
   -2.5504    4.9858   -0.0481 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.1098    5.1691    0.0459 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.2848    4.1231    0.0881 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.8594    2.7140    0.0371 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.1840    2.5953   -0.0489 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.0128    1.4494    0.0801 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.3375    1.5682    0.1660 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.2147    0.4021    0.2103 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.7038   -0.8223    0.1652 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.2632   -1.0057    0.0712 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.5618    0.0403    0.0290 C   0  0  0  0  0  0  0  0  0 12  0  0
   -2.2624   -0.3034   -0.0833 Cl  0  0  0  0  0  0  0  0  0 13  0  0
    1.4158    4.4668    0.2004 Cl  0  0  0  0  0  0  0  0  0 14  0  0
  4 14  1  0
 12 13  1  0
 12  7  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  5  7  1  0
  6  1  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
2,2' dichlorobiphenyl

> <CAS>
013029-08-8

> <Log BCF>
0

> <Log_inv_Tox>
5.5

> <GHLI>
2.397

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.78

> <nBM>
12

> <nX>
2

> <MAXDP>
1.961

> <nHDon>
0

> <PBT Index>
2.78

> <PBT Index Pred>
2.29

> <AD Eq_1>
0.023

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
3,3',4,4',5,5'-hexachlorobiphenyl  (PCB 169)
  SciTegic01131010503D

 18 19  0  0  0  0            999 V2000
   -0.2708    5.3004    2.7483 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -0.8133    3.9655    1.7958 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.0532    2.9164    1.5116 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.3844    1.8423    0.7451 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.6881    1.8171    0.2628 C   0  0  0  0  0  0  0  0  0  5  0  0
   -2.5542    2.8665    0.5470 C   0  0  0  0  0  0  0  0  0  6  0  0
   -4.1740    2.8365   -0.0520 Cl  0  0  0  0  0  0  0  0  0  7  0  0
   -2.1168    3.9406    1.3135 C   0  0  0  0  0  0  0  0  0  8  0  0
   -3.1932    5.2444    1.6667 Cl  0  0  0  0  0  0  0  0  0  9  0  0
    0.5255    0.7401    0.4465 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.0869   -0.3357   -0.3171 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.9533   -1.3849   -0.6011 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.4094   -2.7221   -1.5495 Cl  0  0  0  0  0  0  0  0  0 13  0  0
    2.2579   -1.3582   -0.1219 C   0  0  0  0  0  0  0  0  0 14  0  0
    3.3344   -2.6621   -0.4750 Cl  0  0  0  0  0  0  0  0  0 15  0  0
    2.6964   -0.2824    0.6416 C   0  0  0  0  0  0  0  0  0 16  0  0
    4.3176   -0.2501    1.2365 Cl  0  0  0  0  0  0  0  0  0 17  0  0
    1.8302    0.7669    0.9260 C   0  0  0  0  0  0  0  0  0 18  0  0
 18 10  4  0
 16 18  4  0
 16 17  1  0
 14 16  4  0
 14 15  1  0
 12 14  4  0
 12 13  1  0
 11 12  4  0
 10 11  4  0
  4 10  1  0
  8  9  1  0
  8  2  4  0
  6  8  4  0
  6  7  1  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
3,3',4,4',5,5'-hexachlorobiphenyl  (PCB 169)

> <CAS>
32774-16-6

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
6

> <MAXDP>
1.86

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
4.9

> <AD Eq_1>
0.079

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
2,2',3,3',4,5,6-heptachlorobiphenyl  (PCB 173)
  SciTegic01131010503D

 19 20  0  0  0  0            999 V2000
    1.9128    0.4332    2.6303 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    0.6061    1.5660    2.4667 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.0054    1.8469    1.2319 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0394    2.7819    1.1985 C   0  0  0  0  0  0  0  0  0  4  0  0
   -1.4528    3.4210    2.3613 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.8402    3.1437    3.5727 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.1865    2.2147    3.6219 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.9518    1.8615    5.1293 Cl  0  0  0  0  0  0  0  0  0  8  0  0
   -1.3596    3.9430    5.0131 Cl  0  0  0  0  0  0  0  0  0  9  0  0
   -2.7481    4.5615    2.2973 Cl  0  0  0  0  0  0  0  0  0 10  0  0
   -1.9135    3.1581   -0.2503 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    0.4808    1.1190   -0.0274 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.7121    1.7615   -1.2510 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.1403    1.0310   -2.3548 C   0  0  0  0  0  0  0  0  0 14  0  0
    1.3450   -0.3390   -2.2636 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.1295   -0.9831   -1.0546 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.7058   -0.2537    0.0485 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.4328    1.8412   -3.8520 Cl  0  0  0  0  0  0  0  0  0 18  0  0
    0.5411    3.4747   -1.4568 Cl  0  0  0  0  0  0  0  0  0 19  0  0
 13 19  1  0
 14 18  1  0
 17 12  4  0
 16 17  4  0
 15 16  4  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
  3 12  1  0
  4 11  1  0
  5 10  1  0
  6  9  1  0
  7  8  1  0
  7  2  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
2,2',3,3',4,5,6-heptachlorobiphenyl  (PCB 173)

> <CAS>
68194-16-1

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
7

> <MAXDP>
2.062

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
5.53

> <AD Eq_1>
0.105**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
1,2,3,4-tetrachlorodibenzo-p-dioxin
  SciTegic01131010503D

 18 20  0  0  0  0            999 V2000
   -2.5768    1.8373   -0.6348 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -0.9138    1.5875   -0.2408 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2098    2.5644    0.4540 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.9983    4.0277    0.9231 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    1.1286    2.3636    0.7712 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.0039    3.5764    1.6342 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    1.7626    1.1861    0.3935 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.0702    0.9897    0.7033 O   0  0  0  0  0  0  0  0  0  8  0  0
    3.6908   -0.1611    0.3345 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0292   -0.3615    0.6519 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.6633   -1.5397    0.2740 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.9592   -2.5168   -0.4209 C   0  0  0  0  0  0  0  0  0 12  0  0
    3.6205   -2.3164   -0.7384 C   0  0  0  0  0  0  0  0  0 13  0  0
    2.9865   -1.1384   -0.3605 C   0  0  0  0  0  0  0  0  0 14  0  0
    1.6786   -0.9415   -0.6702 O   0  0  0  0  0  0  0  0  0 15  0  0
    1.0586    0.2091   -0.3013 C   0  0  0  0  0  0  0  0  0 16  0  0
   -0.2795    0.4097   -0.6185 C   0  0  0  0  0  0  0  0  0 17  0  0
   -1.1530   -0.8044   -1.4815 Cl  0  0  0  0  0  0  0  0  0 18  0  0
 17 18  1  0
 17  2  4  0
 16 17  4  0
 16  7  4  0
 15 16  1  0
 14 15  1  0
 14  9  4  0
 13 14  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  1  0
  7  8  1  0
  5  7  4  0
  5  6  1  0
  3  5  4  0
  3  4  1  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
1,2,3,4-tetrachlorodibenzo-p-dioxin

> <CAS>
030746-58-8

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
4

> <MAXDP>
2.14

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
3.58

> <AD Eq_1>
0.041

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
isopropalin
  SciTegic01131010503D

 22 22  0  0  0  0            999 V2000
    1.0446    1.2055    4.5274 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.2266    0.7925    3.0575 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.4725   -0.5334    2.7994 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5979   -1.0192    1.3925 N   0  0  0  0  0  0  0  0  0  4  0  0
   -0.0317   -2.3002    0.9807 C   0  0  0  0  0  0  0  0  0  5  0  0
   -1.1745   -2.7984    1.9199 C   0  0  0  0  0  0  0  0  0  6  0  0
   -2.4749   -1.9662    1.7420 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.4667   -0.3567    0.4417 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.9520    0.6261   -0.4234 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.7863    1.2521   -1.3417 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.1285    0.9229   -1.4237 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.6413   -0.0465   -0.5786 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.8315   -0.6909    0.3496 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.4899   -1.6761    1.1627 N   0  0  0  0  0  0  0  0  0 14  0  0
    2.7128   -2.1431    1.8972 O   0  0  0  0  0  0  0  0  0 15  0  0
    4.6060   -1.6642    0.7936 O   0  0  0  0  0  0  0  0  0 16  0  0
    4.0203    1.6098   -2.4229 C   0  0  0  0  0  0  0  0  0 17  0  0
    5.5017    1.6033   -1.9977 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.4951    3.0007   -2.8285 C   0  0  0  0  0  0  0  0  0 19  0  0
   -0.4143    1.0525   -0.4328 N   0  0  0  0  0  0  0  0  0 20  0  0
   -0.4678    1.8580   -1.2874 O   0  0  0  0  0  0  0  0  0 21  0  0
   -0.9913    0.4677    0.3957 O   0  0  0  0  0  0  0  0  0 22  0  0
 20 22  2  0
 20 21  2  0
  9 20  1  0
 17 19  1  0
 17 18  1  0
 11 17  1  0
 14 16  2  0
 14 15  2  0
 13 14  1  0
 13  8  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  4  8  1  0
  6  7  1  0
  5  6  1  0
  4  5  1  0
  3  4  1  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
isopropalin

> <CAS>
033820-53-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
10

> <nX>
0

> <MAXDP>
4.441

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
0.38

> <AD Eq_1>
0.038

> <PBT Index cat>
2

> <US EPA PBT Profiler>
3

$$$$
2,7-dichlorodibenzo-p-dioxin
  SciTegic01131010503D

 16 18  0  0  0  0            999 V2000
   -3.0047    1.5520   -0.3458 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -1.2836    1.4957   -0.2059 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.5536    2.6767   -0.1302 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.8314    2.6322   -0.0176 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.4856    1.4063    0.0193 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.8393    1.3616    0.1293 O   0  0  0  0  0  0  0  0  0  6  0  0
    3.4800    0.1639    0.1656 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.8647    0.1195    0.2783 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.5190   -1.1067    0.3153 C   0  0  0  0  0  0  0  0  0  9  0  0
    7.2401   -1.1629    0.4554 Cl  0  0  0  0  0  0  0  0  0 10  0  0
    4.7890   -2.2876    0.2396 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.4040   -2.2432    0.1269 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.7498   -1.0173    0.0899 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.3962   -0.9725   -0.0203 O   0  0  0  0  0  0  0  0  0 14  0  0
    0.7554    0.2252   -0.0564 C   0  0  0  0  0  0  0  0  0 15  0  0
   -0.6293    0.2696   -0.1690 C   0  0  0  0  0  0  0  0  0 16  0  0
 16  2  4  0
 15 16  4  0
 15  5  4  0
 14 15  1  0
 13 14  1  0
 13  7  4  0
 12 13  4  0
 11 12  4  0
  9 11  4  0
  9 10  1  0
  8  9  4  0
  7  8  4  0
  6  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
2,7-dichlorodibenzo-p-dioxin

> <CAS>
033857-26-0

> <Log BCF>
0

> <Log_inv_Tox>
6.23

> <GHLI>
1.058

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.02

> <nBM>
12

> <nX>
2

> <MAXDP>
2.145

> <nHDon>
0

> <PBT Index>
2.02

> <PBT Index Pred>
2.28

> <AD Eq_1>
0.023

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
1,2,3,4,6,7,8-heptchlorodibenzo-p-dioxin
  SciTegic01131010503D

 21 23  0  0  0  0            999 V2000
   -2.1780    2.5145    2.3515 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -0.8600    1.9659    1.3793 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.2476    2.8354    0.4840 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.8050    4.4642    0.3440 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    0.8130    2.3942   -0.2987 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.5742    3.4735   -1.4112 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    1.2610    1.0835   -0.1859 C   0  0  0  0  0  0  0  0  0  7  0  0
    2.2971    0.6518   -0.9507 O   0  0  0  0  0  0  0  0  0  8  0  0
    2.7337   -0.6298   -0.8420 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.7925   -1.0729   -1.6260 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.2376   -2.3852   -1.5135 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.5531   -2.9379   -2.4871 Cl  0  0  0  0  0  0  0  0  0 12  0  0
    3.6242   -3.2536   -0.6177 C   0  0  0  0  0  0  0  0  0 13  0  0
    4.1778   -4.8838   -0.4789 Cl  0  0  0  0  0  0  0  0  0 14  0  0
    2.5654   -2.8101    0.1661 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.8025   -3.8876    1.2792 Cl  0  0  0  0  0  0  0  0  0 16  0  0
    2.1203   -1.4986    0.0539 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.0860   -1.0661    0.8194 O   0  0  0  0  0  0  0  0  0 18  0  0
    0.6485    0.2140    0.7095 C   0  0  0  0  0  0  0  0  0 19  0  0
   -0.4117    0.6550    1.4921 C   0  0  0  0  0  0  0  0  0 20  0  0
   -1.1713   -0.4263    2.6037 Cl  0  0  0  0  0  0  0  0  0 21  0  0
 20 21  1  0
 20  2  4  0
 19 20  4  0
 19  7  4  0
 18 19  1  0
 17 18  1  0
 17  9  4  0
 15 17  4  0
 15 16  1  0
 13 15  4  0
 13 14  1  0
 11 13  4  0
 11 12  1  0
 10 11  4  0
  9 10  4  0
  8  9  1  0
  7  8  1  0
  5  7  4  0
  5  6  1  0
  3  5  4  0
  3  4  1  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
1,2,3,4,6,7,8-heptchlorodibenzo-p-dioxin

> <CAS>
035822-46-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
7

> <MAXDP>
2.132

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
5.53

> <AD Eq_1>
0.105**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
2,8-dichlorodibenzo-p-dioxin
  SciTegic01131010503D

 16 18  0  0  0  0            999 V2000
   -2.9477    3.3802    1.6359 C   0  0  0  0  0  0  0  0  0  1  0  0
   -1.6188    3.2930    1.6430 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.9608    2.1147    1.0763 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.6908    1.1298    0.5534 C   0  0  0  0  0  0  0  0  0  4  0  0
   -3.1511    1.2252    0.5453 C   0  0  0  0  0  0  0  0  0  5  0  0
   -3.7502    2.2972    1.0609 C   0  0  0  0  0  0  0  0  0  6  0  0
   -5.4742    2.4108    1.0519 Cl  0  0  0  0  0  0  0  0  0  7  0  0
   -1.0779    0.0361    0.0274 O   0  0  0  0  0  0  0  0  0  8  0  0
    0.2786   -0.0542    0.0341 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.0086    0.9307    0.5569 C   0  0  0  0  0  0  0  0  0 10  0  0
    0.3957    2.0243    1.0829 O   0  0  0  0  0  0  0  0  0 11  0  0
    2.4692    0.8353    0.5651 C   0  0  0  0  0  0  0  0  0 12  0  0
    3.0683   -0.2366    0.0495 C   0  0  0  0  0  0  0  0  0 13  0  0
    2.2655   -1.3194   -0.5254 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.9364   -1.2322   -0.5325 C   0  0  0  0  0  0  0  0  0 15  0  0
    3.0432   -2.7098   -1.1941 Cl  0  0  0  0  0  0  0  0  0 16  0  0
 14 16  1  0
 15  9  4  0
 14 15  4  0
 13 14  4  0
 12 13  4  0
 10 12  4  0
 11  3  1  0
 10 11  1  0
  9 10  4  0
  8  9  1  0
  4  8  1  0
  6  7  1  0
  6  1  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  4  0
M  END
> <Name>
2,8-dichlorodibenzo-p-dioxin

> <CAS>
038964-22-6

> <Log BCF>
0

> <Log_inv_Tox>
6.22

> <GHLI>
1.058

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.16

> <nBM>
12

> <nX>
2

> <MAXDP>
2.145

> <nHDon>
0

> <PBT Index>
2.16

> <PBT Index Pred>
2.28

> <AD Eq_1>
0.023

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
octachlorodibenzofuran
  SciTegic01131010503D

 21 23  0  0  0  0            999 V2000
    3.9455   -2.1489   -4.2278 Cl  0  0  0  0  0  0  0  0  0  1  0  0
    3.3893   -1.4999   -2.7269 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.0050   -1.8827   -1.5347 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.3180   -3.0036   -1.5818 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    3.5811   -1.3780   -0.3054 C   0  0  0  0  0  0  0  0  0  5  0  0
    4.4071   -1.9140    1.1033 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    2.5168   -0.4739   -0.3050 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.9125   -0.0999   -1.4910 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.9481    0.7427   -1.2920 O   0  0  0  0  0  0  0  0  0  9  0  0
    0.8754    0.9545   -0.0155 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.0195    1.7908    0.6303 C   0  0  0  0  0  0  0  0  0 11  0  0
   -1.1971    2.6863   -0.2604 Cl  0  0  0  0  0  0  0  0  0 12  0  0
    0.0563    1.8892    2.0153 C   0  0  0  0  0  0  0  0  0 13  0  0
   -1.0391    2.9196    2.8645 Cl  0  0  0  0  0  0  0  0  0 14  0  0
    1.0127    1.1599    2.7227 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.0839    1.3017    4.4424 Cl  0  0  0  0  0  0  0  0  0 16  0  0
    1.9126    0.3186    2.0686 C   0  0  0  0  0  0  0  0  0 17  0  0
    3.0507   -0.5348    3.0332 Cl  0  0  0  0  0  0  0  0  0 18  0  0
    1.8262    0.2284    0.6777 C   0  0  0  0  0  0  0  0  0 19  0  0
    2.3304   -0.5987   -2.7132 C   0  0  0  0  0  0  0  0  0 20  0  0
    1.5574   -0.1145   -4.1795 Cl  0  0  0  0  0  0  0  0  0 21  0  0
 20 21  1  0
 20  2  4  0
  8 20  4  0
 19 10  4  0
 19  7  4  0
 17 19  4  0
 17 18  1  0
 15 17  4  0
 15 16  1  0
 13 15  4  0
 13 14  1  0
 11 13  4  0
 11 12  1  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  5  7  4  0
  5  6  1  0
  3  5  4  0
  3  4  1  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
octachlorodibenzofuran

> <CAS>
039001-02-0

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
15

> <nX>
8

> <MAXDP>
2.128

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
6.82

> <AD Eq_1>
0.151**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
2

$$$$
2-chlorodibenzo-p-dioxin
  SciTegic01131010503D

 15 17  0  0  0  0            999 V2000
   -2.9146    1.2625    0.7214 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -1.2079    1.2886    0.4536 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.5603    2.4957    0.2151 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.8129    2.5174   -0.0005 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.5379    1.3316    0.0224 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.8802    1.3517   -0.1882 O   0  0  0  0  0  0  0  0  0  6  0  0
    3.5900    0.1931   -0.1660 C   0  0  0  0  0  0  0  0  0  7  0  0
    4.9631    0.2149   -0.3817 C   0  0  0  0  0  0  0  0  0  8  0  0
    5.6883   -0.9711   -0.3587 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.0405   -2.1781   -0.1203 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.6672   -2.1999    0.0954 C   0  0  0  0  0  0  0  0  0 11  0  0
    2.9421   -1.0141    0.0724 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.5999   -1.0341    0.2831 O   0  0  0  0  0  0  0  0  0 13  0  0
    0.8901    0.1244    0.2609 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.4829    0.1026    0.4765 C   0  0  0  0  0  0  0  0  0 15  0  0
 15  2  4  0
 14 15  4  0
 14  5  4  0
 13 14  1  0
 12 13  1  0
 12  7  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  4  0
  6  7  1  0
  5  6  1  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
2-chlorodibenzo-p-dioxin

> <CAS>
039227-54-8

> <Log BCF>
0

> <Log_inv_Tox>
5.65

> <GHLI>
1.058

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.85

> <nBM>
12

> <nX>
1

> <MAXDP>
2.149

> <nHDon>
0

> <PBT Index>
1.85

> <PBT Index Pred>
1.63

> <AD Eq_1>
0.021

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
1,2,4-trichlorodibenzo-p-dioxin
  SciTegic01131010503D

 17 19  0  0  0  0            999 V2000
   -2.8208    1.5658   -0.2712 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -1.1184    1.4363   -0.0080 C   0  0  0  0  0  0  0  0  0  2  0  0
   -0.4228    2.4892    0.5756 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.9473    2.3841    0.7871 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.8137    3.6906    1.5118 Cl  0  0  0  0  0  0  0  0  0  5  0  0
    1.6209    1.2269    0.4151 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.9593    1.1243    0.6216 O   0  0  0  0  0  0  0  0  0  7  0  0
    3.6185   -0.0066    0.2583 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.9884   -0.1109    0.4701 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.6621   -1.2687    0.0978 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.9661   -2.3215   -0.4858 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.5960   -2.2172   -0.6976 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.9224   -1.0596   -0.3254 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.5837   -0.9566   -0.5319 O   0  0  0  0  0  0  0  0  0 14  0  0
    0.9250    0.1741   -0.1685 C   0  0  0  0  0  0  0  0  0 15  0  0
   -0.4444    0.2788   -0.3800 C   0  0  0  0  0  0  0  0  0 16  0  0
   -1.3078   -1.0293   -1.1050 Cl  0  0  0  0  0  0  0  0  0 17  0  0
 16 17  1  0
 16  2  4  0
 15 16  4  0
 15  6  4  0
 14 15  1  0
 13 14  1  0
 13  8  4  0
 12 13  4  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  4  0
  7  8  1  0
  6  7  1  0
  4  6  4  0
  4  5  1  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
1,2,4-trichlorodibenzo-p-dioxin

> <CAS>
039227-58-2

> <Log BCF>
0

> <Log_inv_Tox>
6.66

> <GHLI>
1.058

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
2.32

> <nBM>
12

> <nX>
3

> <MAXDP>
2.144

> <nHDon>
0

> <PBT Index>
2.32

> <PBT Index Pred>
2.93

> <AD Eq_1>
0.03

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
1,2,3,4,7-pentachlorodibenzo-p-dioxin
  SciTegic01131010503D

 19 21  0  0  0  0            999 V2000
   -2.5108    1.9540   -0.4108 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -0.8138    1.6901   -0.2272 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.0544    2.7735   -0.1565 C   0  0  0  0  0  0  0  0  0  3  0  0
   -0.5640    4.3833   -0.2521 Cl  0  0  0  0  0  0  0  0  0  4  0  0
    1.4202    2.5614   -0.0087 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.4996    3.9064    0.0793 Cl  0  0  0  0  0  0  0  0  0  6  0  0
    1.9175    1.2660    0.0682 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.2518    1.0584    0.2126 O   0  0  0  0  0  0  0  0  0  8  0  0
    3.7386   -0.2075    0.2881 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.1045   -0.4191    0.4360 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.6016   -1.7152    0.5132 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.7331   -2.7987    0.4424 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.3519   -4.4090    0.5384 Cl  0  0  0  0  0  0  0  0  0 13  0  0
    3.3670   -2.5871    0.2944 C   0  0  0  0  0  0  0  0  0 14  0  0
    2.8700   -1.2913    0.2173 C   0  0  0  0  0  0  0  0  0 15  0  0
    1.5354   -1.0833    0.0727 O   0  0  0  0  0  0  0  0  0 16  0  0
    1.0491    0.1824   -0.0025 C   0  0  0  0  0  0  0  0  0 17  0  0
   -0.3163    0.3944   -0.1502 C   0  0  0  0  0  0  0  0  0 18  0  0
   -1.3939   -0.9521   -0.2380 Cl  0  0  0  0  0  0  0  0  0 19  0  0
 18 19  1  0
 18  2  4  0
 17 18  4  0
 17  7  4  0
 16 17  1  0
 15 16  1  0
 15  9  4  0
 14 15  4  0
 12 14  4  0
 12 13  1  0
 11 12  4  0
 10 11  4  0
  9 10  4  0
  8  9  1  0
  7  8  1  0
  5  7  4  0
  5  6  1  0
  3  5  4  0
  3  4  1  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
1,2,3,4,7-pentachlorodibenzo-p-dioxin

> <CAS>
039227-61-7

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
5

> <MAXDP>
2.137

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
4.23

> <AD Eq_1>
0.058

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
2,3,7,8-TCDF
  SciTegic01131010503D

 17 19  0  0  0  0            999 V2000
   -2.6939    1.7311    1.1805 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -1.1090    1.2342    0.7057 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.0022    1.7821    1.3492 C   0  0  0  0  0  0  0  0  0  3  0  0
    1.2533    1.3539    0.9353 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.4217    1.7186    1.3817 O   0  0  0  0  0  0  0  0  0  5  0  0
    3.3208    1.0625    0.7047 C   0  0  0  0  0  0  0  0  0  6  0  0
    4.7000    1.1199    0.8252 C   0  0  0  0  0  0  0  0  0  7  0  0
    5.4530    0.3093   -0.0263 C   0  0  0  0  0  0  0  0  0  8  0  0
    7.1769    0.3399    0.0794 Cl  0  0  0  0  0  0  0  0  0  9  0  0
    4.8381   -0.5283   -0.9647 C   0  0  0  0  0  0  0  0  0 10  0  0
    5.8151   -1.5119   -1.9952 Cl  0  0  0  0  0  0  0  0  0 11  0  0
    3.4493   -0.5804   -1.0798 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.7310    0.2342   -0.2224 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.3797    0.4247   -0.0717 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.2985   -0.1364   -0.7283 C   0  0  0  0  0  0  0  0  0 15  0  0
   -0.9642    0.2895   -0.3174 C   0  0  0  0  0  0  0  0  0 16  0  0
   -2.3714   -0.3581   -1.0820 Cl  0  0  0  0  0  0  0  0  0 17  0  0
 16 17  1  0
 16  2  4  0
 15 16  4  0
 14 15  4  0
 14  4  4  0
 13 14  4  0
 13  6  4  0
 12 13  4  0
 10 12  4  0
 10 11  1  0
  8 10  4  0
  8  9  1  0
  7  8  4  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
2,3,7,8-TCDF

> <CAS>
051207-31-9

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
15

> <nX>
4

> <MAXDP>
2.138

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
4.23

> <AD Eq_1>
0.056

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
metolachlor
  SciTegic01131010503D

 19 19  0  0  0  0            999 V2000
    1.8764   -0.6530    4.3489 C   0  0  0  0  0  0  0  0  0  1  0  0
    1.3514   -0.2305    2.9625 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.8058   -1.2139    1.8965 C   0  0  0  0  0  0  0  0  0  3  0  0
    2.5772   -2.3063    2.2785 C   0  0  0  0  0  0  0  0  0  4  0  0
    3.0068   -3.2300    1.3359 C   0  0  0  0  0  0  0  0  0  5  0  0
    2.6611   -3.0627    0.0025 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.8906   -1.9757   -0.3928 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.5411   -1.8419   -1.8569 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.4566   -1.0368    0.5516 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.6469    0.1019    0.1450 N   0  0  0  0  0  0  0  0  0 10  0  0
    1.2841    1.4297   -0.1744 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.7728    2.0034   -1.5274 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.8430    1.3813   -0.1822 C   0  0  0  0  0  0  0  0  0 13  0  0
    3.4008    2.6930   -0.3647 O   0  0  0  0  0  0  0  0  0 14  0  0
    3.1514    3.5066    0.7962 C   0  0  0  0  0  0  0  0  0 15  0  0
   -0.8004   -0.0309    0.1048 C   0  0  0  0  0  0  0  0  0 16  0  0
   -1.5169    0.9305   -0.1962 O   0  0  0  0  0  0  0  0  0 17  0  0
   -1.4728   -1.3379    0.4541 C   0  0  0  0  0  0  0  0  0 18  0  0
   -3.2229   -1.1514    0.3147 Cl  0  0  0  0  0  0  0  0  0 19  0  0
 18 19  1  0
 16 18  1  0
 16 17  2  0
 10 16  1  0
 14 15  1  0
 13 14  1  0
 11 13  1  0
 11 12  1  0
 10 11  1  0
  9 10  1  0
  9  3  4  0
  7  9  4  0
  7  8  1  0
  6  7  4  0
  5  6  4  0
  4  5  4  0
  3  4  4  0
  2  3  1  0
  1  2  1  0
M  END
> <Name>
metolachlor

> <CAS>
051218-45-2

> <Log BCF>
0

> <Log_inv_Tox>
4.56

> <GHLI>
1.027

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
1.13

> <nBM>
7

> <nX>
1

> <MAXDP>
5.188

> <nHDon>
0

> <PBT Index>
1.13

> <PBT Index Pred>
0.33

> <AD Eq_1>
0.046

> <PBT Index cat>
2

> <US EPA PBT Profiler>
2

$$$$
2,2',3,3',4,5,5',6,6'-nonachlorobiphenyl  (PCB 208)
  SciTegic01131010503D

 21 22  0  0  0  0            999 V2000
   -3.1583    1.8591    3.4260 Cl  0  0  0  0  0  0  0  0  0  1  0  0
   -1.6900    2.0760    2.5426 C   0  0  0  0  0  0  0  0  0  2  0  0
   -1.0234    3.2915    2.5985 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.1597    3.4574    1.8932 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.9898    4.9710    1.9502 Cl  0  0  0  0  0  0  0  0  0  5  0  0
    0.6780    2.4142    1.1352 C   0  0  0  0  0  0  0  0  0  6  0  0
    2.1434    2.6985    0.2517 Cl  0  0  0  0  0  0  0  0  0  7  0  0
    0.0127    1.1862    1.0713 C   0  0  0  0  0  0  0  0  0  8  0  0
   -1.1798    1.0291    1.7843 C   0  0  0  0  0  0  0  0  0  9  0  0
   -2.0453   -0.4740    1.7837 Cl  0  0  0  0  0  0  0  0  0 10  0  0
    0.5725    0.0486    0.2461 C   0  0  0  0  0  0  0  0  0 11  0  0
   -0.2044   -0.5632   -0.7425 C   0  0  0  0  0  0  0  0  0 12  0  0
   -1.8177   -0.0285   -1.0884 Cl  0  0  0  0  0  0  0  0  0 13  0  0
    0.3140   -1.6069   -1.4996 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.6561   -2.3450   -2.7230 Cl  0  0  0  0  0  0  0  0  0 15  0  0
    1.6080   -2.0556   -1.2803 C   0  0  0  0  0  0  0  0  0 16  0  0
    2.2472   -3.3544   -2.2225 Cl  0  0  0  0  0  0  0  0  0 17  0  0
    2.3864   -1.4565   -0.3009 C   0  0  0  0  0  0  0  0  0 18  0  0
    3.9956   -2.0169   -0.0195 Cl  0  0  0  0  0  0  0  0  0 19  0  0
    1.8762   -0.4102    0.4582 C   0  0  0  0  0  0  0  0  0 20  0  0
    2.8897    0.2741    1.6881 Cl  0  0  0  0  0  0  0  0  0 21  0  0
 20 21  1  0
 20 11  4  0
 18 20  4  0
 18 19  1  0
 16 18  4  0
 16 17  1  0
 14 16  4  0
 14 15  1  0
 12 14  4  0
 12 13  1  0
 11 12  4  0
  8 11  1  0
  9 10  1  0
  9  2  4  0
  8  9  4  0
  6  8  4  0
  6  7  1  0
  4  6  4  0
  4  5  1  0
  3  4  4  0
  2  3  4  0
  1  2  1  0
M  END
> <Name>
2,2',3,3',4,5,5',6,6'-nonachlorobiphenyl  (PCB 208)

> <CAS>
052663-77-1

> <Log BCF>
0

> <Log_inv_Tox>
--

> <GHLI>
--

> <PC1 Scores PCA_A>
--

> <PC1 Scores PCA_B>
--

> <nBM>
12

> <nX>
9

> <MAXDP>
2.085

> <nHDon>
0

> <PBT Index>
 --

> <PBT Index Pred>
6.83

> <AD Eq_1>
0.171**

> <PBT Index cat>
3

> <US EPA PBT Profiler>
3

$$$$
