MOLCODE 100710230

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638    1.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.6645    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -0.7485   -1.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -1.0656    2.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602   -0.8577    1.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -0.1148   -2.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -2.1287   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -1.6536    3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -1.4403    2.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.8380   -3.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916   -2.8746   -2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105   -2.1577    4.8300 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7389   -1.8447    3.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4103   -1.6652    2.4433 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015    0.0856   -4.8403 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.2234   -3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273   -4.7123   -2.4164 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -2.4239    4.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5707   -2.9953   -4.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.4430   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -1.0401    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    0.6131    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    2.0140   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    1.5183   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    1.9464    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -0.9205    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -0.5453    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776    0.9700   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -2.6285   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -2.5029    4.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948   -2.4265   -5.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END

> <Name>
Tetrabromobisphenol A

> <CAS>
79-94-7

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
1.862400058e-05

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.822629

> <Descriptor: Relative number of H atoms>
0.3636363636

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.32217879

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7596

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5851

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.696969697

> <log(EC50) pred.>
4.85881069528607

> <log(EC50) exp.>
4.96

$$$$

  MOLCODE 100710230

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6422    2.1957    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702    1.0359    0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    1.5798    1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.3298    1.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5915    1.0679    2.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    2.2789    2.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    0.2686    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9042    0.6070    2.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8589   -0.1190    3.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -1.1875    4.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -0.7921    3.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -1.5247    4.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270   -1.1368    4.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076   -0.3962    4.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -2.4595    3.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0934   -2.8968    3.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -4.4165    4.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -5.0721    3.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -4.8024    1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -2.4511    2.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910   -3.4536    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    0.2246   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718   -1.0234    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -0.5520   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8870   -0.5535    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.3615   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7271    1.9343   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    3.2423    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972    2.2725    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524    1.8822    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    0.7462    2.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    2.3480    2.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031    1.4569    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9222    0.1536    3.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2214   -1.7663    5.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -2.3707    5.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -2.4401    4.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -4.7782    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2744   -4.6962    5.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -6.1778    3.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -4.6896    3.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -5.6051    1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.8544    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -2.3158    3.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -1.4525    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -3.5713    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297   -3.0547    0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END

> <Name>
Dicyclohexyl phtalate

> <CAS>
84-61-7

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
8.894382616e-06

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.729636

> <Descriptor: Relative number of H atoms>
0.52

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-13.487566

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7789

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4452

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.3

> <log(EC50) pred.>
5.44161346027778

> <log(EC50) exp.>
4.88

$$$$

  MOLCODE 100710230

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662   -0.6759   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -0.7131    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045   -1.3426    2.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0113   -0.7607    1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -1.3286    2.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610   -1.9831    3.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -1.3925    2.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9542   -2.0121    3.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -2.6869    4.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.5083    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -1.0448   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    0.5447   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    1.5202   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1504    1.9602    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    1.9979   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -1.7461   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766   -0.6294   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132   -0.1619   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6082   -0.2809    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -1.8027    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -2.4658    4.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7768   -1.4046    2.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -2.6969    4.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -2.1576    5.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -3.7440    4.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END

> <Name>
6-tert-Butyl-m-cresol

> <CAS>
88-60-8

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0001506749599

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.840392

> <Descriptor: Relative number of H atoms>
0.5714285714

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.79813929

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8403

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5206

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.178571429

> <log(EC50) pred.>
3.1950403846107

> <log(EC50) exp.>
3.59

$$$$

  MOLCODE 100710230

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -0.7572    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1008   -1.3537   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3787   -1.9007    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693   -0.3418    2.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003   -2.2141   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -2.5985    2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -1.0444    3.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -3.7946    1.9489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -2.1665    3.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680   -0.5773    4.9447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -4.1940    0.8442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -4.3408    2.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122   -1.1838    5.8810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    0.3943    5.0758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -0.4974   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.7454   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    0.3447    0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    1.9559   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6406    1.4301    0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555    1.9847    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -1.3130   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7802   -1.6862   -1.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -2.1172    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.5487    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636   -3.0008   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982   -2.7163    4.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END

> <Name>
Phenol, 2-(1-methylpropyl)-4,6-dinitro

> <CAS>
88-85-7

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
5.482498324e-05

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.778639

> <Descriptor: Relative number of H atoms>
0.4137931034

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-15.09363793

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8115

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.406

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.586206897

> <log(EC50) pred.>
4.47053683739663

> <log(EC50) exp.>
3.49

$$$$

  MOLCODE 100710230

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -0.7852    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3036   -0.4383    2.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278   -1.9173    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.6763    2.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8313   -1.2000    3.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -2.6798    1.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -2.3265    3.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -3.1233    4.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3432   -0.4954   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971    0.5570   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -1.0450   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9065    0.4930    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092    1.9577    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444    1.9721   -0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    1.4179   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324   -2.2132   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399    0.7786    3.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.9115    4.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4674   -3.5647    1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -2.5354    4.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -3.3817    5.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -4.0725    4.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END

> <Name>
Thymol

> <CAS>
89-83-8

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0001661239422

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.840758

> <Descriptor: Relative number of H atoms>
0.56

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-13.013372

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8203

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.393

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.2

> <log(EC50) pred.>
3.38415308464292

> <log(EC50) exp.>
4.32

$$$$

  MOLCODE 100710230

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881   -1.2035    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5609   -1.1705    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.4304   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209    1.2394   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473    0.0671    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    2.4541   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    1.2452   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -1.2843    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    1.2099    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561   -2.1670    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -2.1039    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    3.3662   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3472    0.0691    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    3.4068   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0645    2.2143   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -1.1142    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -1.8848   -0.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -1.8845    0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END

> <Name>
1-Methylnaphthalene

> <CAS>
90-12-0

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0002355129851

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.734242

> <Descriptor: Relative number of H atoms>
0.4761904762

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.74888095

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7598

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5223

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.285714286

> <log(EC50) pred.>
2.48636749677035

> <log(EC50) exp.>
3.43

$$$$

  MOLCODE 100710230

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6127    1.3998   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.5349   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2250    2.5217   -0.9549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0620    3.6474   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555    2.5472    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    1.4089   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9131    1.4199    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    3.6994    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    2.5813    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    3.6453   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1214    3.7208    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    2.6410    1.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913    2.5635   -1.2161 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8140    0.5311    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475    4.5338   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.4964   -0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784    4.5991    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8398    4.5333   -1.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861    4.6399    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    1.7638    1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    3.3348    1.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641    3.2104   -1.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469    1.6802   -1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  6 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END

> <Name>
3,3'-Dichlorobenzidine

> <CAS>
91-94-1

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.00014105169

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.70035

> <Descriptor: Relative number of H atoms>
0.3846153846

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-15.41274231

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.4445

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-11.056

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.576923077

> <log(EC50) pred.>
2.4097973801468

> <log(EC50) exp.>
3.53

$$$$

  MOLCODE 100710230

 27 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    1.6312    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3716    2.1420   -1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5620    0.8580    2.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0803    2.8662    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252    3.3776   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -0.4053    1.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    3.7326   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    4.3115   -2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4049    3.8026   -3.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827    4.5637   -4.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207    0.5023   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    0.5041    0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.0870    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2941    1.8512   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7451    3.1437    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2345   -0.2561    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -0.8797    2.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.0156    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    4.7044   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    5.3253   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    4.4401   -2.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.7289   -3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693    5.6321   -4.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    4.1642   -5.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

> <Name>
4-Allyl-1,2-dimethoxybenzene

> <CAS>
93-15-2

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.00021493429

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.721987

> <Descriptor: Relative number of H atoms>
0.5185185185

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-13.50138148

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8485

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.3749

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.296296296

> <log(EC50) pred.>
3.81117027100891

> <log(EC50) exp.>
4.79

$$$$

  MOLCODE 100710230

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    1.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7728   -0.3199   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -1.5047   -1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820    0.5389   -2.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595   -1.8276   -2.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273    0.2130   -3.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -0.9701   -3.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -0.1816    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.1974   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -0.2005    0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -2.1796   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    1.4733   -2.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.7601   -2.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5331    0.8925   -4.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -1.2264   -4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END

> <Name>
Styrene oxide

> <CAS>
96-09-3

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0002070342039

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.697711

> <Descriptor: Relative number of H atoms>
0.4705882353

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.40269412

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.5604

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.9438

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.352941176

> <log(EC50) pred.>
3.70066358369634

> <log(EC50) exp.>
4.25

$$$$

  MOLCODE 100710230

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397    1.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859   -1.1786   -0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -2.3398   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -1.1583    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616   -3.4794   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -2.2948    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080   -4.7012   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069   -3.4480   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    1.2072   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -2.3503   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.2582    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9104   -2.2831    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1381   -4.6697   -2.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -4.7836   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -5.6181   -0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493   -4.3419   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END

> <Name>
m-Toluic acid

> <CAS>
99-04-7

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0006860817824

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.832259

> <Descriptor: Relative number of H atoms>
0.4444444444

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.78145

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7292

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5018

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.444444444

> <log(EC50) pred.>
5.40527735000485

> <log(EC50) exp.>
4.34

$$$$

  MOLCODE 100710230

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5137    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.3284   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    1.4388   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864    2.7683   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    0.3225    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.6055   -1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.5617   -1.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -0.4693   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    0.5896    0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3733   -1.0499    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8886   -0.5461    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -0.5532   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.8090    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551    3.0895   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    2.8896   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    1.2969   -1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    3.6187   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018    2.9194    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387    2.7917   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851    0.3325    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    0.4495    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.6737   -0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    1.1917   -1.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    2.2811   -2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399    0.9872   -2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403   -0.0066   -3.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.1036   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1023   -1.1266   -2.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
M  END

> <Name>
p-Menthane

> <CAS>
99-82-1

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.00194622994

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.739183

> <Descriptor: Relative number of H atoms>
0.6666666667

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.12272333

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.814

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4279

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1

> <log(EC50) pred.>
3.19873001666898

> <log(EC50) exp.>
1.75

$$$$

  MOLCODE 100710230

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    1.2001   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.4241   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    2.4249   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.2726   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783    3.7196   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    3.8550    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320    3.8529   -1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454   -0.9551    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    1.2363    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060    1.1865   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5208    3.3780   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171   -1.4938   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -2.1255    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -1.2095    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    4.5667   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    3.0449    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    4.8407    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    3.7891    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    4.8392   -1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0435   -1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972    3.7841   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END

> <Name>
p-Cymene

> <CAS>
99-87-6

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0003735627033

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.737774

> <Descriptor: Relative number of H atoms>
0.5833333333

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.69027083

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.805

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4073

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.125

> <log(EC50) pred.>
3.41550635457817

> <log(EC50) exp.>
3.43

$$$$

  MOLCODE 100710230

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486    1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.0128   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    2.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    2.1305   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    3.4955   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5141    3.4019   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -0.9488   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060   -0.9381   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    0.9158    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -0.0010   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795    2.0087   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6111    4.4818   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329    4.3078   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  4 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END

> <Name>
2-Vinylpyridine

> <CAS>
100-69-6

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
1.117242132e-11

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.66146

> <Descriptor: Relative number of H atoms>
0.4666666667

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.60919333

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.5954

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-11.0161

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.333333333

> <log(EC50) pred.>
5.77935839835284

> <log(EC50) exp.>
11.9

$$$$

  MOLCODE 100710230

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4297    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    1.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9841   -1.3090    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    2.4777    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211    1.6573   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -2.0314   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    3.7797    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    2.9587   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165   -3.4308   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -1.3301   -2.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    4.0220    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -4.1193   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -2.0212   -3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082   -3.4160   -3.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -0.5320    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676   -0.5469   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.1249    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -1.9115    0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944    2.2830    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4765    0.8208   -0.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5015    4.6159    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665    3.1475   -0.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -3.9886   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -0.2287   -2.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    5.0486    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -5.2191   -2.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.4640   -4.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -3.9606   -4.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END

> <Name>
Dibenzyl ether

> <CAS>
103-50-4

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0004672818917

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.694147

> <Descriptor: Relative number of H atoms>
0.4827586207

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.38421379

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7855

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.49

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.310344828

> <log(EC50) pred.>
3.24856915455322

> <log(EC50) exp.>
3.21

$$$$

  MOLCODE 100710230

 23 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596    1.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -0.9934    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    1.3259   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    1.3322    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.5564   -1.6890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    2.1579    0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254    1.1571    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    2.8059   -2.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.7468   -2.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -0.7755   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434   -0.2936    1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297    0.5711   -0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    2.3705   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218    0.1199    1.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.3324    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404    1.8802    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    3.6353   -1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    2.9147   -3.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    2.6300   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    1.8843   -2.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    3.6913   -2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END

> <Name>
Diethyl malonate

> <CAS>
105-53-3

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.000530935876

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.736082

> <Descriptor: Relative number of H atoms>
0.5217391304

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.88346522

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7411

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4247

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.391304348

> <log(EC50) pred.>
3.956185027007

> <log(EC50) exp.>
4.74

$$$$

  MOLCODE 100710230

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1871    1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -1.1874    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    2.3733   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    1.2421    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110   -1.1805    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    0.0409    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3585   -2.4588   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    0.5492   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    0.5281    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4080   -1.0394   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -2.1496    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420    3.1253   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.2006    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915    0.0559    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -3.2252    0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   -2.3216    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -2.8549   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END

> <Name>
2,4-Xylenol

> <CAS>
105-67-9

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0005818942181

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.841656

> <Descriptor: Relative number of H atoms>
0.5263157895

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-13.61887368

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7854

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5098

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.263157895

> <log(EC50) pred.>
3.53500369371781

> <log(EC50) exp.>
3.54

$$$$

  MOLCODE 100710230

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118    1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736   -0.0496   -1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    1.9030   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    1.5374    0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5453   -0.0409   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   -0.1055   -2.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.0183    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -0.0866   -2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.5836   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637   -0.5066    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    2.1301    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5131    2.9810   -1.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    1.2315   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    0.9452    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.8610    0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2325    0.0177    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8303   -0.1310   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3832   -0.0823   -2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END

> <Name>
Glycidyl methacrylate

> <CAS>
106-91-2

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0008784143075

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.729939

> <Descriptor: Relative number of H atoms>
0.5

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-13.294005

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7543

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5275

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.4

> <log(EC50) pred.>
3.82146855408183

> <log(EC50) exp.>
3.56

$$$$

  MOLCODE 100710230

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9842    0.5708   -1.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    0.6446    1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1743    0.9503    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1017    2.2471   -0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638    1.3324   -1.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    2.7376   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.1124    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066   -0.2770   -1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910    1.1682   -1.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    0.1612    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    1.7357    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    0.5208    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    1.3197    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236   -0.1326   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    1.5322   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    3.0343   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    3.1687   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158    3.0676   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END

> <Name>
2-Methoxy-1-methylethyl acetate

> <CAS>
108-65-6

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.001490476582

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.732671

> <Descriptor: Relative number of H atoms>
0.5714285714

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.07789524

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8849

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4386

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.285714286

> <log(EC50) pred.>
3.54110722737321

> <log(EC50) exp.>
4.83

$$$$

  MOLCODE 100710230

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    0.4276   -1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695    2.0760    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416   -0.5327   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -1.0547    0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7980    0.6625    0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    1.9587   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    1.1391   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444    0.3527   -1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    1.4831   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.2278   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    2.3750    1.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8045    1.4654    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    3.0008    1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END

> <Name>
Diethylamine

> <CAS>
109-89-7

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.00132490301

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.755378

> <Descriptor: Relative number of H atoms>
0.6875

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-10.73196875

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.9531

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.3936

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1

> <log(EC50) pred.>
3.46269554959705

> <log(EC50) exp.>
3.63

$$$$

  MOLCODE 100710230

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   -1.2154    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    2.3414   -0.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    1.3651    0.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681   -1.2126    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -2.4378    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.9324    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.9481   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -2.1636    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    2.1600   -1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.2657    0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -2.4510    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602   -3.3630    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9728   -2.4629   -0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END

> <Name>
Sorbic acid

> <CAS>
110-44-1

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0005861605054

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.835114

> <Descriptor: Relative number of H atoms>
0.5

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-13.5352625

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7346

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4986

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.375

> <log(EC50) pred.>
5.6030645938214

> <log(EC50) exp.>
4.93

$$$$

  MOLCODE 100710230

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    1.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    2.4263   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -0.9469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9639   -0.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7712    1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696    1.2828   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088    3.3949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END

> <Name>
Pyridine

> <CAS>
110-86-1

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
5.488418979e-12

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.635547

> <Descriptor: Relative number of H atoms>
0.4545454545

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.81843636

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.4405

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-11.0881

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.363636364

> <log(EC50) pred.>
7.93259550411894

> <log(EC50) exp.>
12.9

$$$$

  MOLCODE 100710230

 21 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    1.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -1.3952   -0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137    2.1258   -1.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404   -2.4465   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.5700    0.1352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    1.5369   -2.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    1.9440   -3.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    2.4563   -4.6756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110    1.6891   -4.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -0.4807    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3791   -0.6044   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974    0.5465   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.5281    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031    3.2424   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3747    1.8719   -2.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -0.7139    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278    1.8698   -2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6927    0.4140   -2.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    1.9629   -5.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END

> <Name>
3,3'-Thiodipropionic acid

> <CAS>
111-17-1

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0003359678719

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.835105

> <Descriptor: Relative number of H atoms>
0.4761904762

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-13.00731429

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.5657

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.43

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.523809524

> <log(EC50) pred.>
3.45927673351074

> <log(EC50) exp.>
4.97

$$$$

  MOLCODE 100710230

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928    1.1374    1.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    2.3767    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    2.4097   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    1.5476    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    2.2171    1.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953    1.3317    1.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6157    1.9677    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4324    3.0392    1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    3.6408    2.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -0.9282   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5954    0.9222    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.9447   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5304    2.1317    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    1.3767   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178    0.2326    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    0.9978    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183    2.4330    1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    3.2866    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    3.4705   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    2.0671   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    1.3263   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0708    0.5643    0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072    2.4540    2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7129    3.1916    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0738    1.0921    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2567    0.3595    1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0971    2.4095    3.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3086    1.1711    2.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9504    2.5970    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    3.8448    1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9552    4.1109    3.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0469    4.4250    1.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1577    2.8579    2.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
M  END

> <Name>
Dodec-1-ene

> <CAS>
112-41-4

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0003752892805

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.738958

> <Descriptor: Relative number of H atoms>
0.6666666667

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.07843889

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8128

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4069

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1

> <log(EC50) pred.>
3.58127240869313

> <log(EC50) exp.>
2.47

$$$$

  MOLCODE 100710230

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    2.4850    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2134    1.1249   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    3.6395    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034    2.2714   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835    3.5287    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    4.7300    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802    4.6583   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -0.9542   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8918    2.5476    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    0.1351   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147    4.6360    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.1798   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    4.1379    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459    4.1423   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    5.7335    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END

> <Name>
p-Methoxybenzaldehyde

> <CAS>
123-11-5

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0002161029856

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.699731

> <Descriptor: Relative number of H atoms>
0.4444444444

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.63478333

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7902

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.6147

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.444444444

> <log(EC50) pred.>
3.79372763013929

> <log(EC50) exp.>
3.74

$$$$

  MOLCODE 100710230

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    1.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635    0.6729    1.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3009    2.2883    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6851    1.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -0.5362    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4036   -0.4791   -0.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0446    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090    0.5055   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    3.0366    1.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077    2.7751   -0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    2.4569    2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6067    1.2288    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END

> <Name>
1,4-Dioxane

> <CAS>
123-91-1

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.003577942401

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.688322

> <Descriptor: Relative number of H atoms>
0.5714285714

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.09152857

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7482

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5849

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.285714286

> <log(EC50) pred.>
3.618052958974

> <log(EC50) exp.>
5.45

$$$$

  MOLCODE 100710230

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2899    1.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -0.4272   -1.5012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.7779    1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.6315    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972    2.3745   -1.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271   -1.3233   -1.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -0.5483    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862    3.4483   -1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.3882   -2.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497   -1.0905   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    1.2728    1.3563 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    4.1906   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061    2.7436   -2.5820 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -3.6435   -2.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -2.8477   -3.8529 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1795   -3.0196   -0.3222 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    5.6789   -0.7243 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3356   -3.4687   -1.4017 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -0.1287    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -1.7088    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    1.7298   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    2.8922   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824   -0.7196   -2.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -1.7838   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -1.1101    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266    4.1463   -2.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2424   -1.9436   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -0.7003   -1.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3279   -0.8288   -0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862    4.6006    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313    3.5055    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -4.4823   -2.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -3.9525   -1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END

> <Name>
Tris(2,3-dibromopropyl)phosphate

> <CAS>
126-72-7

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0002401972507

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.756909

> <Descriptor: Relative number of H atoms>
0.4285714286

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.07399143

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.6333

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5163

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.742857143

> <log(EC50) pred.>
9.27429228046485

> <log(EC50) exp.>
3.9

$$$$

  MOLCODE 100710230

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5707    1.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.5687   -1.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3545   -0.5219    0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.6208   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993   -1.0533    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    0.6420    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169    1.3002   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    1.9429   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.0144   -1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END

> <Name>
Monoethanolamine

> <CAS>
141-43-5

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.00271473842

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.855171

> <Descriptor: Relative number of H atoms>
0.6363636364

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.38871818

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.9904

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.3642

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.181818182

> <log(EC50) pred.>
3.87364665045025

> <log(EC50) exp.>
2.96

$$$$

  MOLCODE 100710230

 38 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -1.3997    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    1.4376   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9947   -2.0947   -1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.1040   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -3.4700   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    1.4536   -2.4811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176    0.3115   -1.3248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652   -4.4978   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3741   -5.8837   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131   -6.0424    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -7.4370    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -0.5509    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -0.5440   -0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8796    0.5649    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8882    0.5429   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860    1.9521    0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1542    1.9680   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -1.3394    0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611   -2.0082    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4719    0.7225    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    2.4680    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089   -1.4661   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183   -2.1797   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321   -3.4169   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -3.7998   -2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342    0.1477   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973   -4.1870    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593   -4.5306   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -6.1100   -1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5773   -6.6373   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -5.8121    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209   -5.3003    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -8.1904    0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200   -7.5333    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -7.6764   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END

> <Name>
Lauric acid

> <CAS>
143-07-7

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.001700371656

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.817995

> <Descriptor: Relative number of H atoms>
0.6315789474

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.52413684

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8127

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4352

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.105263158

> <log(EC50) pred.>
3.64268098964583

> <log(EC50) exp.>
2.41

$$$$

  MOLCODE 100710230

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081    0.6006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -0.7290    0.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    1.2623    0.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -0.8185   -0.4183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -1.5970   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    1.8033    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -1.6288    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -0.2966   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0  0  0  0
  1  4  1  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END

> <Name>
Cyanoguanidine

> <CAS>
461-58-5

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0004624273361

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.757334

> <Descriptor: Relative number of H atoms>
0.4

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-15.8291

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.2332

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
0

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.6

> <log(EC50) pred.>
4.26012323252611

> <log(EC50) exp.>
5.18

$$$$

  MOLCODE 100710230

 44 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.3991    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0587    1.4490   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106   -2.0880   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    1.1178    1.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5943   -3.4854   -1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    1.1806    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1086   -3.4795   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7957    0.8541    2.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902   -4.8783   -1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337    0.5577    3.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621    0.8752    2.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893   -5.5295    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -5.0235    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -0.5503    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -0.5486   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.5442   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.5643    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    1.9568   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1725    1.9590    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -2.0129    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -1.3396    0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924    2.4749   -0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    0.7283   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -2.1510   -1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -1.4721   -2.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482    0.0917    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    1.8355    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -4.0541   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -4.0262   -0.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    0.4547    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077    2.2090    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.9412   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4959   -2.9081   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -5.5210   -2.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -4.8350   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5512    1.1126    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8017   -6.6395   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007   -5.3539    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -5.5318    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072   -3.9229    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962   -5.2245    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END

> <Name>
Myristic acid

> <CAS>
544-63-8

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.00139659365

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.837063

> <Descriptor: Relative number of H atoms>
0.6363636364

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.47456364

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8149

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4481

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.090909091

> <log(EC50) pred.>
3.41562750783602

> <log(EC50) exp.>
3.32

$$$$

  MOLCODE 100710230

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4801    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984    1.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    1.1998   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -0.0180   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5754   -1.2275   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -1.2082   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114   -0.0139    0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -0.7682   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -1.5630   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8711   -2.3303   -2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510   -2.3241   -2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7635   -1.5249   -1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9250   -0.7562   -0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591   -3.1316   -3.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    0.9964    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -0.7718    0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837   -0.2365   -1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    2.1587    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    2.1610   -0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -2.1917   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -2.1598    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013    0.8745    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9353   -1.5775   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508   -2.9475   -3.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8488   -1.5071   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582   -0.1409    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6114   -3.9739   -3.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -2.4920   -4.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9929   -3.5597   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  2  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END

> <Name>
Di-p-tolylamine

> <CAS>
620-93-9

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.000245373767

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.734119

> <Descriptor: Relative number of H atoms>
0.5

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.40221

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7676

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5072

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.266666667

> <log(EC50) pred.>
3.057650400395

> <log(EC50) exp.>
2.46

$$$$

  MOLCODE 100710230

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -0.8949    1.3535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2821   -0.7365    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    1.5156   -0.3775 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626   -0.5453   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.6815   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783    1.9091    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.0265   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -1.4307    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -0.6880    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END

> <Name>
3,4-Dichlorobut-1-ene

> <CAS>
760-23-6

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.001024341404

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.777551

> <Descriptor: Relative number of H atoms>
0.5

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-10.994575

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.5911

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5219

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.5

> <log(EC50) pred.>
3.85756276101667

> <log(EC50) exp.>
5.02

$$$$

  MOLCODE 100710230

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839    1.2888   -0.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    2.3835    0.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2163    3.5982    0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.7371    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    5.1717   -1.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791   -0.9341   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    0.9268    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.9268   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111    3.6098    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8035    3.6360   -0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    5.5830    0.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    4.3899    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    5.7565   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END

> <Name>
2-Hydroxyethyl acrylate

> <CAS>
818-61-1

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.000217877032

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.852992

> <Descriptor: Relative number of H atoms>
0.5

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-13.15786875

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.804

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5848

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.4375

> <log(EC50) pred.>
4.64272619607118

> <log(EC50) exp.>
3.53

$$$$

  MOLCODE 100710230

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    1.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    1.2157   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    2.2959   -0.0399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -0.0263   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231   -0.0538    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374   -0.5816    1.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    0.3508    2.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835    2.4738    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    3.1470    1.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084    4.4401    1.2904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9646   -1.2213    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -1.2539   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914   -2.3406   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -2.4596   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -2.8395   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -1.8096   -2.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265   -0.7319   -0.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9078    0.9955   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -1.5928    1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564   -0.6614    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    0.0077    3.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952    3.1652   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228    2.3055   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5754    2.6034    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.1943    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414    4.9804    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8531   -3.2893    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2853   -2.3483    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785   -3.7587   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -3.0542   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -1.4882   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
  6 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END

> <Name>
Tris(2-hydroxyethyl)-1,3,5-triazinetrione

> <CAS>
839-90-7

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0004814545025

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.851549

> <Descriptor: Relative number of H atoms>
0.4545454545

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.34693636

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7801

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4688

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.545454545

> <log(EC50) pred.>
5.93618018545645

> <log(EC50) exp.>
5.32

$$$$

  MOLCODE 100710230

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.2605    1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985    2.0187   -1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -0.9735    2.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1689    3.4213   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7218   -0.7168    3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    3.4337   -1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    0.0556    4.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2231    4.8392   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.5581   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -0.5561    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -0.9918   -0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.7823   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    1.3304    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    2.0483    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.6086    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    1.0884    1.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.3748   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    2.0562   -1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -1.3402    2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -1.7906    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610    3.9415   -2.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341    4.0045   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877   -0.1593    3.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -1.7032    4.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    2.9246   -0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    2.8470   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.1997    5.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    1.0613    4.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.4913    4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237    5.4320   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    4.8262   -1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    5.3570   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
M  END

> <Name>
n-Undecane

> <CAS>
1120-21-4

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.001586618167

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.738999

> <Descriptor: Relative number of H atoms>
0.6857142857

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-10.75129143

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8176

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.483

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
0.9714285714

> <log(EC50) pred.>
3.27576689440112

> <log(EC50) exp.>
0.719

$$$$

  MOLCODE 100710230

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364    1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   -1.3468   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9472    1.0907    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1354    0.9801    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284   -1.3700    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -2.4423   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    2.1471   -0.1676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    1.7915   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    3.1668    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    1.8231   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    1.8800    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    0.1864   -0.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.5422    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -2.3771    0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086   -1.1191    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9571   -0.6065   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -2.4005   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070   -3.4426   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    2.7238   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    1.2873    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    1.1008   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    4.0519    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    3.4887    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    2.8213    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END

> <Name>
2-(Dimethylamino)ethyl methacrylate

> <CAS>
2867-47-2

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.001522688236

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.73021

> <Descriptor: Relative number of H atoms>
0.5769230769

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.32421538

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.9519

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4431

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.230769231

> <log(EC50) pred.>
3.3210294890166

> <log(EC50) exp.>
3.72

$$$$

  MOLCODE 100710230

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555    1.2759   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    2.3477   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    2.3725   -0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    2.3139   -2.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8078    2.2338   -3.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.2017   -2.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889   -0.9276    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250   -0.9285    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1383    1.1006   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926    1.6232    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    1.6495    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069    1.1047   -0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803    3.3446   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    3.3605   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    2.3397   -2.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267    2.1869   -4.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    1.2381   -2.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    3.0377   -2.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END

> <Name>
3a,4,7,7a-Tetrahydro-1H-indene

> <CAS>
3048-65-5

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.001085091355

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.721209

> <Descriptor: Relative number of H atoms>
0.5714285714

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.85672857

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7402

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4006

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.142857143

> <log(EC50) pred.>
3.14691936543337

> <log(EC50) exp.>
2.74

$$$$

  MOLCODE 100710230

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304    2.4151   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372    2.4244   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6755    1.2247   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.3169   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -2.2549    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -2.0209    2.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -2.9729    3.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -4.1367    2.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -4.3775    1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5016   -5.6200    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -3.4337    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -0.8114    2.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -1.2051   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.9606    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124    1.1835    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899    3.3614   -0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065    3.3806   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.2556    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -1.7762   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690   -2.7882    4.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -4.8709    3.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -5.7485    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -5.6053    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8585   -6.5075    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459   -3.6217   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389   -1.0030    3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416   -0.5434    3.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937    0.0665    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -0.6263   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770   -2.2259   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6165   -0.6978    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 14  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END

> <Name>
2-(1-Phenylethyl)-p-xylene

> <CAS>
6165-51-1

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.000467075495

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.73552

> <Descriptor: Relative number of H atoms>
0.5294117647

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-13.72570294

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7888

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.2576

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.205882353

> <log(EC50) pred.>
3.306501126715

> <log(EC50) exp.>
2.22

$$$$

  MOLCODE 100710230

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1026    1.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    2.4305    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1492    3.6284    0.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    4.8127   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    5.8034   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    4.9053   -1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825    3.9498   -2.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128    4.0545   -3.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4231    3.0567   -4.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    3.1441   -5.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    4.2333   -5.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    5.1533   -3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099    5.2123   -4.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575    6.0470   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    7.0112   -0.6694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649    6.1695   -2.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439    7.2229   -2.5928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    8.3931   -2.5472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    9.4360   -2.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   10.6083   -1.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715   11.6789   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4472   11.6224   -2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   10.7161   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8623    9.3619   -3.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7364   10.4574   -3.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9883   10.3821   -4.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7434   11.3174   -4.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2143    9.3896   -4.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893    1.2114    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    2.4204    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527   -0.9506   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -0.9536   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    1.1758    0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    3.6296    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    3.0784   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    2.2148   -4.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818    2.3754   -6.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0737    4.2856   -6.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    6.0462   -4.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    7.0448   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0432   12.5906   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   12.4783   -2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    9.8781   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   11.6847   -0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2337   10.6516   -1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158    8.4522   -3.8466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902    1.2187    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5610    3.3678    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
  1 31  2  0  0  0  0
  4 32  2  0  0  0  0
 31 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  5 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END

> <Name>
3-Hydroxy-4-[(2-methyl-5-nitrophenyl)azo]-N-phenylnaphthalene-2-carboximide

> <CAS>
6448-95-9

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
1.089646808e-05

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.802938

> <Descriptor: Relative number of H atoms>
0.36

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-16.52122

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7446

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4863

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.58

> <log(EC50) pred.>
5.53930081059077

> <log(EC50) exp.>
6.44

$$$$

  MOLCODE 100710230

113112  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6770    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744   -2.0255   -2.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760   -1.3909    3.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431   -1.6246   -1.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125    1.9637    0.4254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252   -0.6269    2.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    0.2349    0.3171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506   -1.2053   -3.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -0.7897   -0.9156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    3.9362   -0.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6088   -2.1273    3.4552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -0.7784    1.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    1.5039    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -0.4687   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.2563   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    3.5716    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -3.4423   -3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -1.1834    4.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    0.7629    0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    5.0777    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785   -2.3525    4.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -4.4386   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3474    0.6008    2.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    2.7554   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1149   -3.5332   -3.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520    2.2127    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   -0.9948    5.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7925    3.0989   -2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    0.3663    5.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    3.0795    0.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -2.5487   -3.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2678    0.5227    7.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    2.4005   -2.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5606    4.4076    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326   -2.8125   -4.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -3.6535    4.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0562   -4.4620   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6769    5.4938    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.1428    3.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.8799    7.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154    4.3221   -1.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5162    2.8084   -4.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818   -1.7607   -4.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -1.8666    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -0.3588    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    2.0520   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    1.6878    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038   -1.5712   -0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470   -0.2423   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -0.0934   -0.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918    0.4162   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3518    3.2547    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -3.6959   -3.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -0.2500    4.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6726    0.2826    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    5.5688    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8786    5.4332   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -2.0878    4.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116   -2.4674    3.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839   -5.4604   -2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -4.2175   -1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    1.1133    2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962   -0.4912    2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9848    2.8989   -0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    1.6693   -0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882   -4.5796   -3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -3.3531   -5.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    2.2290   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    2.6443    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.7992    5.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918   -1.1144    6.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    4.2082   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7432    2.7910   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    0.4991    5.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751    1.1700    5.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    2.5342    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    3.2678    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -1.5031   -3.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243   -2.6072   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417    0.3742    8.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -0.2757    7.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683    1.2858   -2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    2.6507   -2.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6065    4.7710   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    5.1667    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6405   -3.8241   -4.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   -2.8344   -5.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -4.4912    4.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -3.6128    5.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -3.8699    4.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -4.7276   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -3.4649   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -5.2223   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    5.0748    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7465    6.6078    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    5.1365   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5634    2.2435    3.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    0.9583    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    0.6484    2.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.9735    8.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    2.6884    7.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    2.0366    6.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544    5.3034   -1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2656    3.5443   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    4.0604   -1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6659    2.2713   -4.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526    2.5588   -4.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3370    3.9072   -4.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143   -1.6841   -3.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2223   -2.0132   -4.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -0.7612   -4.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  5 13  2  0  0  0  0
  1 14  1  0  0  0  0
  8 14  1  0  0  0  0
  1 15  1  0  0  0  0
  7 15  1  0  0  0  0
  1 16  1  0  0  0  0
  9 16  1  0  0  0  0
  1 17  1  0  0  0  0
  6 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  2 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 27 33  1  0  0  0  0
 31 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 22 40  1  0  0  0  0
 25 41  1  0  0  0  0
 34 42  1  0  0  0  0
 36 43  1  0  0  0  0
 35 44  1  0  0  0  0
 37 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 39 93  1  0  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 40 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 43105  1  0  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 44108  1  0  0  0  0
 44109  1  0  0  0  0
 44110  1  0  0  0  0
 45111  1  0  0  0  0
 45112  1  0  0  0  0
 45113  1  0  0  0  0
M  END

> <Name>
Hexanoic acid, 2-ethyl-, 2,2-bis[[(2-ethyl-1-oxohexyl)oxy]methyl]-1,3-propanediyl ester

> <CAS>
7299-99-2

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0004525375739

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.740629

> <Descriptor: Relative number of H atoms>
0.6017699115

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.9522469

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8415

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.3388

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.168141593

> <log(EC50) pred.>
3.9181568518307

> <log(EC50) exp.>
1.46

$$$$

  MOLCODE 100710230

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    1.2270   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1255    2.4629   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    2.4858   -0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343   -1.3838   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -2.1283   -0.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162   -1.3299   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958   -1.9821   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -1.8243   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -0.0611    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405    1.0734   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7228    1.1364   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1199    1.2863   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.9924   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4377    3.0422    0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    3.3596   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    2.6574    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -0.9813    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7578    0.8297    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -0.0783    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END

> <Name>
Tetrahydromethylphthalic anhydride

> <CAS>
11070-44-3

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0008376866668

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.731538

> <Descriptor: Relative number of H atoms>
0.4545454545

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.38478182

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7237

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.3874

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.454545455

> <log(EC50) pred.>
4.66680802224408

> <log(EC50) exp.>
4.04

$$$$

  MOLCODE 100710230

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    1.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0936    2.3960    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    2.7383    1.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    3.1227    2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    3.4106    3.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626    2.1635    4.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    1.5215    5.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9696    0.3923    5.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -0.3702    6.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486   -0.0443    6.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.4974    7.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -2.3489    7.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561   -1.1437   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -2.3997   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.1711   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163    2.2741   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    3.5878    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786    1.8551    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787    4.0375    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401    2.2986    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1188    4.0249    4.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    4.0296    3.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    1.4221    3.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4457    2.4274    5.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679    2.2181    5.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    1.1593    4.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -1.5804    7.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4407   -2.2521    7.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -3.1935    8.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269   -0.8840   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -3.2587   -0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6365   -2.6432   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END

> <Name>
Hexamethylene diacrylate

> <CAS>
13048-33-4

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.001127986528

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.728308

> <Descriptor: Relative number of H atoms>
0.5294117647

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.96600588

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7748

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4778

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.323529412

> <log(EC50) pred.>
3.78538817923816

> <log(EC50) exp.>
2.12

$$$$

  MOLCODE 100710230

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.3207   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413    1.1818   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3016   -0.8734    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818    1.7874   -1.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443    0.7408   -2.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765   -0.8486    0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.5954    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364    1.7993   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    2.0596    0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447   -1.2651   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    0.8680   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208    1.9209   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.6898    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6281    2.8180   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    0.8821   -3.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720   -0.0001    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1690   -0.7453    1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -1.8048    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END

> <Name>
5-Ethylidene-8,9,10-trinorborn-2-ene

> <CAS>
16219-75-3

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0009627968707

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.736793

> <Descriptor: Relative number of H atoms>
0.5714285714

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.76985238

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7847

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.5179

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.142857143

> <log(EC50) pred.>
2.98360670661522

> <log(EC50) exp.>
3.4

$$$$

  MOLCODE 100710230

 45 45  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728    1.4596   -0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -1.0971    0.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    2.3001    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    1.4063   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217    3.3221   -1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7092    2.7102   -2.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    3.0475   -3.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    2.4667   -4.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    2.1431   -5.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    1.0140   -4.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    0.7085   -4.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -0.1199   -5.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021   -1.5962   -5.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   -2.3077   -5.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463   -3.7861   -4.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -4.0632   -3.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6479    2.8431    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    1.5706    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    1.5727   -0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.8717   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    4.0699   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    1.9560   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    3.8029   -3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    3.2141   -5.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0661    1.5399   -4.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1163    1.8587   -6.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583    3.0582   -5.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.2986   -3.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    0.0936   -4.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970    1.6727   -4.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    0.1625   -3.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2907    0.0132   -6.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353    0.2655   -6.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -2.0727   -6.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152   -1.7295   -5.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780   -2.1828   -5.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -1.8328   -4.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712   -4.2188   -5.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9322   -4.3056   -4.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -3.6544   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -3.5946   -3.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342   -5.1637   -3.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END

> <Name>
Dodecenylsuccinic anhydride

> <CAS>
25377-73-5

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0003889562452

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.738374

> <Descriptor: Relative number of H atoms>
0.5777777778

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-12.42396222

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8146

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4077

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.2

> <log(EC50) pred.>
3.97540298073849

> <log(EC50) exp.>
3.75

$$$$

  MOLCODE 100710230

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    1.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725   -0.7520   -1.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.3129    0.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.5770    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    0.5235   -0.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.5082    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    1.9859   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2416    1.9375    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    1.3912   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -0.2402   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -1.8408   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END

> <Name>
Propylene glycol

> <CAS>
57-55-6

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.001662554846

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.852774

> <Descriptor: Relative number of H atoms>
0.6153846154

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.34667692

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8676

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4997

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.230769231

> <log(EC50) pred.>
4.64880532494763

> <log(EC50) exp.>
5.78

$$$$

  MOLCODE 100710230

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.2008   -0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    1.2002   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468    2.4322   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4408    2.4198   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672   -0.9512    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    1.2761    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.1439    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -1.9942    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    1.1832   -0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924    3.3916   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    3.3636   -0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END

> <Name>
Aniline

> <CAS>
62-53-3

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0002652020534

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.716025

> <Descriptor: Relative number of H atoms>
0.5

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-14.47537143

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.4916

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-11.0906

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.285714286

> <log(EC50) pred.>
2.68280987049542

> <log(EC50) exp.>
1.81

$$$$

  MOLCODE 100710230

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    1.6203    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379   -0.9400   -1.3198 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284   -0.4883    0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END

> <Name>
Dichlorobromomethane

> <CAS>
75-27-4

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.006093264679

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.734902

> <Descriptor: Relative number of H atoms>
0.2

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-8.4519

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.3069

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.8188

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
2.6

> <log(EC50) pred.>
16.1341116414686

> <log(EC50) exp.>
2.49

$$$$

  MOLCODE 100710230

 80 79  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386    1.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -0.4088    1.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -0.8273   -1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -0.7420   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.3252    0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -1.4061    1.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0828    0.1815   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202    3.7726    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192   -0.8236    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.5194   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    0.5751   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    4.7310    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    4.0809    1.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544   -0.5696    3.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.7512    2.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -0.4469   -4.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390    1.4672   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7600    4.7017    2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4940    3.4456    1.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    0.6275    4.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -3.1291    2.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -1.1846   -5.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101    5.5568    2.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    0.9390    5.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311   -0.4405   -6.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7059    7.0326    2.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2786    2.1108    5.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817   -1.4385   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309   -1.3409   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564    2.2390    0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1469    1.8741    1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -1.8749    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070   -2.1786    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4943    1.1231   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    3.9115   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813    0.1644    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1919   -0.0409   -3.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -1.5915   -3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9744   -0.3508   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334    1.1095   -2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    4.4771    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    5.7716    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    5.1938    2.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7995    3.7213    2.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -0.3982    4.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875   -1.4782    4.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -1.8365    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -1.2773    2.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    0.6276   -4.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177   -0.8886   -3.6327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341    1.7299    0.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138    2.4123   -0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    0.9542    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    5.0554    3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    3.6426    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    3.8887    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715    2.3467    1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2045    3.6015    2.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    0.4214    3.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    1.5238    3.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236   -3.7519    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3253   -3.0770    3.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -3.6391    2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -1.3428   -5.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7548   -2.2000   -5.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    5.2941    3.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    5.3156    1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    0.0376    6.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2068    1.1628    6.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -0.3091   -5.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    0.5709   -6.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347   -1.0045   -7.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1452    7.3353    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    7.2959    3.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    7.6221    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    1.8797    5.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110    2.3542    6.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    3.0134    5.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 29 78  1  0  0  0  0
 29 79  1  0  0  0  0
 29 80  1  0  0  0  0
M  END

> <Name>
Tris(2-ethylhexyl) phosphate

> <CAS>
78-42-2

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0006516831113

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.739777

> <Descriptor: Relative number of H atoms>
0.6375

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.1787475

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8302

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.3701

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.1

> <log(EC50) pred.>
3.69990302619331

> <log(EC50) exp.>
4.19

$$$$

  MOLCODE 100710230

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5094    1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.7655   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946   -0.6811    1.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -1.3822    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    2.3266   -0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354   -2.0287   -1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610   -3.1525   -1.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276   -3.7731   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -3.8459   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    0.4940   -0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817    0.6320    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    1.6490    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033   -1.8213   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -0.2777   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798   -0.7668   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -0.2610    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -1.3051    0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447   -2.0395    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656    2.1193   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072    3.3470   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0124   -1.5383   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -3.1712   -3.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -3.8649   -2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -4.7994   -2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5728   -3.2311    0.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -3.9971    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618   -4.8433   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END

> <Name>
1,6-Octadiene-3-ol, 3,7-dimethyl-

> <CAS>
78-70-6

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0009874701824

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.855018

> <Descriptor: Relative number of H atoms>
0.6206896552

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.74583448

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.7877

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.3692

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.103448276

> <log(EC50) pred.>
3.34483126696181

> <log(EC50) exp.>
4.24

$$$$

  MOLCODE 100710230

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5050    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535   -1.0479   -0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    0.1471    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8721    0.8416   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734   -0.9616   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    1.8379   -0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7494    1.2579    0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011    1.9865    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    1.1119    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    0.1308    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -0.6907    2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END

> <Name>
2-Butanone

> <CAS>
78-93-3

> <Type>
Selection

> <Descriptor: Avg nucleophilic reactivity index (AM1) for H atoms>
0.0007504455108

> <Descriptor: Max Sigma-Sigma bond order (AM1)>
0.736785

> <Descriptor: Relative number of H atoms>
0.6153846154

> <Descriptor: Tot molecular 2-center resonance energy (AM1) / # of atoms>
-11.47786923

> <Descriptor: Lowest atomic state energy (AM1) for H atoms>
-7.8015

> <Descriptor: Highest resonance energy (AM1) for C - H bonds>
-10.4738

> <Descriptor: No. of occupied electronic levels (AM1) / # atoms>
1.153846154

> <log(EC50) pred.>
3.64300811773811

> <log(EC50) exp.>
5.12

$$$$