
  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   14.5652    0.5250    0.0000 N   0  0
   14.5641   -0.3023    0.0000 C   0  0
   15.2789   -0.7152    0.0000 N   0  0
   15.2771    0.9378    0.0000 C   0  0
   15.9925    0.5287    0.0000 C   0  0
   15.9927   -0.3024    0.0000 C   0  0
   16.7832   -0.5582    0.0000 N   0  0
   17.2715    0.1135    0.0000 N   0  0
   16.7828    0.7857    0.0000 C   0  0
   17.1929    1.4988    0.0000 C   0  0
   18.0190    1.4991    0.0000 C   0  0
   18.4300    2.2135    0.0000 C   0  0
   18.0161    2.9282    0.0000 C   0  0
   17.1868    2.9239    0.0000 C   0  0
   16.7795    2.2089    0.0000 C   0  0
   15.2746    1.7628    0.0000 N   0  0
   17.1837   -1.2795    0.0000 C   0  0
   18.0086   -1.2932    0.0000 C   0  0
   16.7594   -1.9869    0.0000 C   0  0
   18.4263    3.6440    0.0000 O   0  0
   19.2550    2.2147    0.0000 F   0  0
   15.9546    2.2050    0.0000 F   0  0
   19.2512    3.6467    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 15 22  1  0
 10 11  2  0
 20 23  1  0
M  END

><pIC50 value against TTDS00265>
6.3936186348894

><pIC50 value against TTDR01142>
6.05898575629443

$$$$

  SciTegic12131016252D

 25 27  0  0  0  0            999 V2000
    6.3694  -24.9125    0.0000 N   0  0
    6.3682  -25.7398    0.0000 C   0  0
    7.0831  -26.1527    0.0000 N   0  0
    7.0813  -24.4997    0.0000 C   0  0
    7.7966  -24.9088    0.0000 C   0  0
    7.7969  -25.7399    0.0000 C   0  0
    8.5874  -25.9957    0.0000 N   0  0
    9.0757  -25.3240    0.0000 N   0  0
    8.5869  -24.6518    0.0000 C   0  0
    8.9971  -23.9387    0.0000 C   0  0
    9.8232  -23.9384    0.0000 C   0  0
   10.2342  -23.2240    0.0000 C   0  0
    9.8203  -22.5093    0.0000 C   0  0
    8.9910  -22.5136    0.0000 C   0  0
    8.5837  -23.2286    0.0000 C   0  0
    7.0788  -23.6747    0.0000 N   0  0
    8.9879  -26.7170    0.0000 C   0  0
    9.8128  -26.7307    0.0000 C   0  0  2  0  0  0
   11.0592  -23.2228    0.0000 O   0  0
   10.2304  -21.7935    0.0000 O   0  0
   11.0554  -21.7908    0.0000 C   0  0
   11.4728  -23.9366    0.0000 C   0  0
   10.2372  -26.0232    0.0000 C   0  0
   10.2133  -27.4520    0.0000 C   0  0
   11.0382  -27.4658    0.0000 O   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 19 22  1  0
 10 11  2  0
 18 23  1  6
 18 24  1  0
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00265>
5.76955107862173

><pIC50 value against TTDR01142>
6.14935376481693

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.9527  -12.0250    0.0000 N   0  0
    6.9516  -12.8523    0.0000 C   0  0
    7.6664  -13.2652    0.0000 N   0  0
    7.6646  -11.6122    0.0000 C   0  0
    8.3800  -12.0213    0.0000 C   0  0
    8.3802  -12.8524    0.0000 C   0  0
    9.1707  -13.1082    0.0000 N   0  0
    9.6590  -12.4365    0.0000 N   0  0
    9.1703  -11.7643    0.0000 C   0  0
    9.5804  -11.0512    0.0000 C   0  0
   10.4065  -11.0509    0.0000 C   0  0
   10.8175  -10.3365    0.0000 C   0  0
   10.4036   -9.6218    0.0000 C   0  0
    9.5743   -9.6261    0.0000 C   0  0
    9.1670  -10.3411    0.0000 C   0  0
    7.6621  -10.7872    0.0000 N   0  0
   10.8138   -8.9060    0.0000 Cl  0  0
   11.6425  -10.3353    0.0000 O   0  0
    9.4255  -13.8911    0.0000 C   0  0
    9.0513  -14.6264    0.0000 C   0  0
    9.7866  -15.0006    0.0000 C   0  0
   10.1608  -14.2653    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00265>
6.63827216398241

><pIC50 value against TTDR01142>
7.36653154442041

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -5.8407    1.3180    0.0000 N   0  0
   -5.8418    0.4898    0.0000 C   0  0
   -5.1263    0.0766    0.0000 N   0  0
   -5.1281    1.7313    0.0000 C   0  0
   -4.4120    1.3216    0.0000 C   0  0
   -4.4118    0.4898    0.0000 C   0  0
   -3.6185    0.2351    0.0000 N   0  0
   -3.1317    0.9061    0.0000 N   0  0
   -3.6209    1.5789    0.0000 C   0  0
   -3.2104    2.2928    0.0000 C   0  0
   -3.2165    3.7194    0.0000 C   0  0
   -3.6242    3.0037    0.0000 C   0  0
   -5.1306    2.5571    0.0000 N   0  0
   -3.1966   -0.4748    0.0000 C   0  0
   -2.3861    3.7227    0.0000 C   0  0
   -3.6006   -1.1951    0.0000 C   0  0
   -2.3709   -0.4645    0.0000 C   0  0
   -1.9754    3.0073    0.0000 C   0  0
   -2.3813    2.2949    0.0000 C   0  0
   -1.8293    1.6887    0.0000 C   0  0
   -1.0821    2.0264    0.0000 C   0  0
   -1.1725    2.8413    0.0000 N   0  0
  5  6  1  0
 15 11  1  0
 11 12  2  0
 12 10  1  0
  9 10  1  0
  2  3  1  0
  4 13  1  0
  3  6  2  0
  7 14  1  0
 15 18  2  0
  1  2  2  0
  5  4  2  0
 14 16  1  0
  6  7  1  0
 14 17  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00265>
5.09691001300806

><pIC50 value against TTDR01142>
6.02090709936167

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
   15.5111  -11.4375    0.0000 N   0  0
   15.5099  -12.2648    0.0000 C   0  0
   16.2247  -12.6777    0.0000 N   0  0
   16.2229  -11.0247    0.0000 C   0  0
   16.9383  -11.4338    0.0000 C   0  0
   16.9386  -12.2649    0.0000 C   0  0
   17.7298  -12.5198    0.0000 N   0  0
   18.2174  -11.8490    0.0000 N   0  0
   17.7286  -11.1768    0.0000 C   0  0
   18.1387  -10.4637    0.0000 C   0  0
   18.9649  -10.4634    0.0000 C   0  0
   19.3759   -9.7490    0.0000 N   0  0
   18.9619   -9.0343    0.0000 C   0  0
   18.1327   -9.0386    0.0000 C   0  0
   17.7254   -9.7536    0.0000 C   0  0
   16.2205  -10.1997    0.0000 N   0  0
   18.1412  -13.2349    0.0000 C   0  0
   17.7276  -13.9487    0.0000 C   0  0
   18.9662  -13.2361    0.0000 C   0  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
M  END

><pIC50 value against TTDS00265>
5.25963731050576

><pIC50 value against TTDR01142>
5.56066730616974

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
   14.0277   -5.8791    0.0000 N   0  0
   14.0266   -6.7065    0.0000 C   0  0
   14.7414   -7.1194    0.0000 N   0  0
   14.7396   -5.4664    0.0000 C   0  0
   15.4550   -5.8755    0.0000 C   0  0
   15.4552   -6.7065    0.0000 C   0  0
   16.2457   -6.9624    0.0000 N   0  0
   16.7340   -6.2906    0.0000 N   0  0
   16.2453   -5.6185    0.0000 C   0  0
   16.6554   -4.9053    0.0000 C   0  0
   17.4815   -4.9051    0.0000 C   0  0
   17.8925   -4.1906    0.0000 C   0  0
   17.4786   -3.4760    0.0000 C   0  0
   16.6493   -3.4803    0.0000 C   0  0
   16.2420   -4.1953    0.0000 C   0  0
   14.7371   -4.6414    0.0000 N   0  0
   18.7175   -4.1894    0.0000 O   0  0
   17.8888   -2.7602    0.0000 O   0  0
   18.7137   -2.7575    0.0000 C   0  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
M  END

><pIC50 value against TTDS00265>
6.14874165128093

><pIC50 value against TTDR01142>
6.23957751657679

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    1.0362    0.7335    0.0000 N   0  0
    1.0350   -0.0940    0.0000 C   0  0
    1.7498   -0.5069    0.0000 N   0  0
    1.7480    1.1462    0.0000 C   0  0
    2.4635    0.7371    0.0000 C   0  0
    2.4638   -0.0940    0.0000 C   0  0
    3.2563   -0.3484    0.0000 N   0  0
    3.7427    0.3219    0.0000 N   0  0
    3.2539    0.9941    0.0000 C   0  0
    3.6640    1.7073    0.0000 C   0  0
    4.4902    1.7075    0.0000 C   0  0
    3.6580    3.1324    0.0000 C   0  0
    3.2507    2.4174    0.0000 C   0  0
    1.7456    1.9713    0.0000 N   0  0
    4.4874    3.1357    0.0000 C   0  0
    4.8979    2.4210    0.0000 C   0  0
    5.7044    2.5904    0.0000 C   0  0
    5.7926    3.4100    0.0000 C   0  0
    5.0405    3.7469    0.0000 N   0  0
    3.5159   -1.1346    0.0000 C   0  0
    3.0323   -1.8031    0.0000 C   0  0
    3.5187   -2.4696    0.0000 C   0  0
    4.3028   -2.2130    0.0000 C   0  0
    4.3010   -1.3880    0.0000 C   0  0
    4.8709    4.5544    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 19 25  1  0
M  END

><pIC50 value against TTDS00265>
6.68824613894425

><pIC50 value against TTDR01142>
6.61261017366127

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    1.2319  -17.6625    0.0000 N   0  0
    1.2307  -18.4898    0.0000 C   0  0
    1.9456  -18.9027    0.0000 N   0  0
    1.9438  -17.2497    0.0000 C   0  0
    2.6591  -17.6588    0.0000 C   0  0
    2.6594  -18.4899    0.0000 C   0  0
    3.4499  -18.7456    0.0000 N   0  0
    3.9382  -18.0740    0.0000 N   0  0
    3.4494  -17.4018    0.0000 C   0  0
    3.8596  -16.6887    0.0000 C   0  0
    4.6857  -16.6884    0.0000 C   0  0
    5.0967  -15.9740    0.0000 C   0  0
    4.6828  -15.2593    0.0000 C   0  0
    3.8535  -15.2636    0.0000 C   0  0
    3.4462  -15.9786    0.0000 C   0  0
    1.9413  -16.4247    0.0000 N   0  0
    5.0929  -14.5435    0.0000 F   0  0
    5.9217  -15.9728    0.0000 O   0  0
    3.8620  -19.4603    0.0000 C   0  0
    4.6870  -19.4608    0.0000 C   0  0
    5.0991  -20.1754    0.0000 C   0  0
    5.9241  -20.1759    0.0000 C   0  0
    6.3363  -20.8906    0.0000 C   0  0
    6.7497  -21.6008    0.0000 N   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  3  0
M  END

><pIC50 value against TTDS00265>
6.07935499859321

><pIC50 value against TTDR01142>
6.82681373158773

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   -2.3769   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -1.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -0.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 13  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 23 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 16 21  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END

><pIC50 value against TTDS00265>
6.85387196432176

><pIC50 value against TTDR01142>
8.09691001300806

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.3056   -6.4958    0.0000 N   0  0
   -5.3068   -7.3232    0.0000 C   0  0
   -4.5919   -7.7360    0.0000 N   0  0
   -4.5937   -6.0830    0.0000 C   0  0
   -3.8784   -6.4922    0.0000 C   0  0
   -3.8781   -7.3232    0.0000 C   0  0
   -3.0876   -7.5798    0.0000 N   0  0
   -2.5993   -6.9073    0.0000 N   0  0
   -3.0881   -6.2352    0.0000 C   0  0
   -2.6779   -5.5220    0.0000 C   0  0
   -1.8518   -5.5217    0.0000 C   0  0
   -1.4408   -4.8073    0.0000 C   0  0
   -1.8547   -4.0927    0.0000 C   0  0
   -2.6840   -4.0969    0.0000 C   0  0
   -3.0913   -4.8119    0.0000 C   0  0
   -2.6750   -8.2934    0.0000 C   0  0
   -3.0875   -9.0079    0.0000 C   0  0
   -1.8500   -8.2933    0.0000 C   0  0
   -4.5962   -5.2580    0.0000 N   0  0
   -0.6158   -4.8061    0.0000 O   0  0
   -1.4446   -3.3768    0.0000 Br  0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
  8  9  2  0
  4 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 13 21  1  0
M  END

><pIC50 value against TTDS00265>
7.14266750356873

><pIC50 value against TTDR01142>
7.76955107862173

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    0.2611  -24.9583    0.0000 N   0  0
    0.2599  -25.7857    0.0000 C   0  0
    0.9747  -26.1985    0.0000 N   0  0
    0.9729  -24.5455    0.0000 C   0  0
    1.6883  -24.9547    0.0000 C   0  0
    1.6886  -25.7857    0.0000 C   0  0
    2.4810  -26.0401    0.0000 N   0  0
    2.9674  -25.3698    0.0000 N   0  0
    2.4786  -24.6977    0.0000 C   0  0
    2.8887  -23.9845    0.0000 C   0  0
    3.7149  -23.9842    0.0000 C   0  0
    2.8827  -22.5594    0.0000 C   0  0
    2.4754  -23.2744    0.0000 C   0  0
    0.9705  -23.7205    0.0000 N   0  0
    3.7107  -22.5547    0.0000 C   0  0
    4.1225  -23.2708    0.0000 C   0  0
    4.9467  -23.2713    0.0000 C   0  0
    5.3601  -22.5563    0.0000 C   0  0
    4.9432  -21.8394    0.0000 C   0  0
    4.1204  -21.8425    0.0000 N   0  0
    2.7406  -26.8262    0.0000 C   0  0
    2.2571  -27.4947    0.0000 C   0  0
    2.7434  -28.1611    0.0000 C   0  0
    3.5275  -27.9045    0.0000 C   0  0
    3.5257  -27.0795    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00265>
6.25963731050576

><pIC50 value against TTDR01142>
7.32790214206428

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    6.7402  -25.4291    0.0000 N   0  0
    6.7391  -26.2565    0.0000 C   0  0
    7.4539  -26.6694    0.0000 N   0  0
    7.4521  -25.0164    0.0000 C   0  0
    8.1675  -25.4255    0.0000 C   0  0
    8.1677  -26.2565    0.0000 C   0  0
    8.9582  -26.5131    0.0000 N   0  0
    9.4465  -25.8406    0.0000 N   0  0
    8.9578  -25.1685    0.0000 C   0  0
    9.3679  -24.4553    0.0000 C   0  0
   10.1940  -24.4551    0.0000 C   0  0
   10.6050  -23.7406    0.0000 C   0  0
   10.1911  -23.0260    0.0000 C   0  0
    9.3618  -23.0303    0.0000 C   0  0
    8.9545  -23.7453    0.0000 C   0  0
    7.4496  -24.1914    0.0000 N   0  0
   11.4300  -23.7394    0.0000 O   0  0
   10.6072  -25.1692    0.0000 F   0  0
    9.2133  -27.2977    0.0000 C   0  0
    8.6615  -27.9109    0.0000 C   0  0
   10.0204  -27.4690    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 11 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00265>
6.71669877129645

><pIC50 value against TTDR01142>
6.60032627851896

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.9777  -12.0000    0.0000 N   0  0
   13.9766  -12.8273    0.0000 C   0  0
   14.6914  -13.2402    0.0000 N   0  0
   14.6896  -11.5872    0.0000 C   0  0
   15.4050  -11.9963    0.0000 C   0  0
   15.4052  -12.8274    0.0000 C   0  0
   16.1957  -13.0832    0.0000 N   0  0
   16.6840  -12.4115    0.0000 N   0  0
   16.1953  -11.7393    0.0000 C   0  0
   16.6054  -11.0262    0.0000 C   0  0
   17.4315  -11.0259    0.0000 C   0  0
   17.8425  -10.3115    0.0000 C   0  0
   17.4286   -9.5968    0.0000 C   0  0
   16.5993   -9.6011    0.0000 C   0  0
   16.1920  -10.3161    0.0000 C   0  0
   14.6871  -10.7622    0.0000 N   0  0
   17.8388   -8.8810    0.0000 Cl  0  0
   18.6675  -10.3103    0.0000 O   0  0
   16.4526  -13.8674    0.0000 C   0  0
   15.9680  -14.5351    0.0000 C   0  0
   16.4533  -15.2023    0.0000 C   0  0
   17.2378  -14.9469    0.0000 C   0  0
   17.2373  -14.1220    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00265>
6.35753547975788

><pIC50 value against TTDR01142>
7.88605664769316

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.9736  -11.5833    0.0000 N   0  0
    0.9724  -12.4107    0.0000 C   0  0
    1.6872  -12.8235    0.0000 N   0  0
    1.6854  -11.1705    0.0000 C   0  0
    2.4008  -11.5797    0.0000 C   0  0
    2.4011  -12.4107    0.0000 C   0  0
    3.1915  -12.6673    0.0000 N   0  0
    3.6799  -11.9948    0.0000 N   0  0
    3.1911  -11.3227    0.0000 C   0  0
    3.6012  -10.6095    0.0000 C   0  0
    4.4274  -10.6092    0.0000 C   0  0
    4.8384   -9.8948    0.0000 C   0  0
    4.4244   -9.1802    0.0000 C   0  0
    3.5952   -9.1844    0.0000 C   0  0
    3.1879   -9.8994    0.0000 C   0  0
    1.6830  -10.3455    0.0000 N   0  0
    4.8346   -8.4643    0.0000 F   0  0
    5.6634   -9.8936    0.0000 O   0  0
    3.4467  -13.4519    0.0000 C   0  0
    2.8948  -14.0651    0.0000 C   0  0
    4.2537  -13.6232    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00265>
7.43179827593301

><pIC50 value against TTDR01142>
7.05551732784983

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.3631  -14.3890    0.0000 N   0  0
    6.3619  -15.2171    0.0000 C   0  0
    7.0775  -15.6304    0.0000 N   0  0
    7.0756  -13.9758    0.0000 C   0  0
    7.7917  -14.3853    0.0000 C   0  0
    7.7920  -15.2172    0.0000 C   0  0
    8.5852  -15.4719    0.0000 N   0  0
    9.0720  -14.8009    0.0000 N   0  0
    8.5828  -14.1281    0.0000 C   0  0
    8.9934  -13.4143    0.0000 C   0  0
    9.8203  -13.4140    0.0000 C   0  0
    8.9873  -11.9878    0.0000 C   0  0
    8.5796  -12.7035    0.0000 C   0  0
    7.0732  -13.1500    0.0000 N   0  0
    9.0071  -16.1818    0.0000 C   0  0
    8.6031  -16.9021    0.0000 C   0  0
    9.8328  -16.1714    0.0000 C   0  0
    9.8176  -11.9845    0.0000 C   0  0
   10.2283  -12.6999    0.0000 C   0  0
   11.0356  -12.5303    0.0000 N   0  0
   11.1238  -11.7100    0.0000 C   0  0
   10.3710  -11.3728    0.0000 C   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

><pIC50 value against TTDS00265>
6.33068311943389

><pIC50 value against TTDR01142>
7.05551732784983

$$$$

  SciTegic12131016252D

 20 23  0  0  0  0            999 V2000
   -5.8074  -25.5013    0.0000 N   0  0
   -5.8086  -26.3294    0.0000 C   0  0
   -5.0930  -26.7427    0.0000 N   0  0
   -5.0948  -25.0880    0.0000 C   0  0
   -4.3787  -25.4976    0.0000 C   0  0
   -4.3784  -26.3295    0.0000 C   0  0
   -3.5852  -26.5842    0.0000 N   0  0
   -3.0983  -25.9132    0.0000 N   0  0
   -3.5876  -25.2403    0.0000 C   0  0
   -3.1771  -24.5265    0.0000 C   0  0
   -2.3500  -24.5262    0.0000 C   0  0
   -3.1831  -23.0999    0.0000 N   0  0
   -3.5908  -23.8156    0.0000 C   0  0
   -5.0972  -24.2622    0.0000 N   0  0
   -3.1634  -27.2941    0.0000 C   0  0
   -2.3528  -23.0966    0.0000 C   0  0
   -1.9420  -23.8120    0.0000 C   0  0
   -1.1347  -23.6424    0.0000 C   0  0
   -1.0464  -22.8221    0.0000 C   0  0
   -1.7993  -22.4848    0.0000 N   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 17  1  0
 16 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
M  END

><pIC50 value against TTDS00265>
6.38510278396687

><pIC50 value against TTDR01142>
6.92081875395237

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   14.0486  -11.7458    0.0000 N   0  0
   14.0474  -12.5732    0.0000 C   0  0
   14.7622  -12.9860    0.0000 N   0  0
   14.7604  -11.3330    0.0000 C   0  0
   15.4758  -11.7422    0.0000 C   0  0
   15.4761  -12.5732    0.0000 C   0  0
   16.2666  -12.8290    0.0000 N   0  0
   16.7549  -12.1573    0.0000 N   0  0
   16.2661  -11.4852    0.0000 C   0  0
   16.6762  -10.7720    0.0000 C   0  0
   17.5024  -10.7717    0.0000 C   0  0
   17.9134  -10.0573    0.0000 C   0  0
   17.4994   -9.3427    0.0000 C   0  0
   16.6702   -9.3469    0.0000 C   0  0
   16.2629  -10.0619    0.0000 C   0  0
   14.7580  -10.5080    0.0000 N   0  0
   17.9096   -8.6268    0.0000 F   0  0
   18.7384  -10.0561    0.0000 O   0  0
   16.6787  -13.5437    0.0000 C   0  0  1  0  0  0
   16.2658  -14.2579    0.0000 C   0  0
   17.5037  -13.5441    0.0000 C   0  0
   17.9158  -14.2588    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  6
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00265>
5.53760200210104

><pIC50 value against TTDR01142>
6.30102999566398

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.9611  -10.9250    0.0000 N   0  0
   13.9599  -11.7523    0.0000 C   0  0
   14.6747  -12.1652    0.0000 N   0  0
   14.6729  -10.5122    0.0000 C   0  0
   15.3883  -10.9213    0.0000 C   0  0
   15.3886  -11.7524    0.0000 C   0  0
   16.1791  -12.0082    0.0000 N   0  0
   16.6674  -11.3365    0.0000 N   0  0
   16.1786  -10.6643    0.0000 C   0  0
   16.5887   -9.9512    0.0000 C   0  0
   17.4149   -9.9509    0.0000 C   0  0
   17.8259   -9.2365    0.0000 C   0  0
   17.4119   -8.5218    0.0000 C   0  0
   16.5827   -8.5261    0.0000 C   0  0
   16.1754   -9.2411    0.0000 C   0  0
   14.6705   -9.6872    0.0000 N   0  0
   18.6509   -9.2353    0.0000 O   0  0
   17.8221   -7.8060    0.0000 O   0  0
   18.6471   -7.8033    0.0000 C   0  0
   16.4360  -12.7924    0.0000 C   0  0
   15.9514  -13.4601    0.0000 C   0  0
   16.4366  -14.1273    0.0000 C   0  0
   17.2212  -13.8720    0.0000 C   0  0
   17.2207  -13.0470    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00265>
7.39794000867204

><pIC50 value against TTDR01142>
6.95467702121334

$$$$

  SciTegic12131016252D

 26 30  0  0  0  0            999 V2000
   -5.6681  -18.3041    0.0000 N   0  0
   -5.6693  -19.1315    0.0000 C   0  0
   -4.9544  -19.5444    0.0000 N   0  0
   -4.9562  -17.8914    0.0000 C   0  0
   -4.2409  -18.3005    0.0000 C   0  0
   -4.2406  -19.1315    0.0000 C   0  0
   -3.4482  -19.3859    0.0000 N   0  0
   -2.9618  -18.7156    0.0000 N   0  0
   -3.4506  -18.0435    0.0000 C   0  0
   -3.0404  -17.3303    0.0000 C   0  0
   -2.2143  -17.3301    0.0000 C   0  0
   -3.0465  -15.9053    0.0000 C   0  0
   -3.4538  -16.6203    0.0000 C   0  0
   -4.9587  -17.0664    0.0000 N   0  0
   -2.2185  -15.9005    0.0000 C   0  0
   -1.8067  -16.6167    0.0000 C   0  0
   -0.9825  -16.6171    0.0000 C   0  0
   -0.5691  -15.9021    0.0000 C   0  0
   -0.9859  -15.1853    0.0000 C   0  0
   -1.8088  -15.1884    0.0000 O   0  0
   -0.5704  -17.3318    0.0000 O   0  0
   -3.1913  -20.1758    0.0000 C   0  0
   -3.6748  -20.8442    0.0000 C   0  0
   -3.1885  -21.5107    0.0000 C   0  0
   -2.4043  -21.2541    0.0000 C   0  0
   -2.4062  -20.4291    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  1  0
  4  1  1  0
 17 21  2  0
 22 23  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 15 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  7 22  1  0
M  END

><pIC50 value against TTDS00265>
6.37059040089728

><pIC50 value against TTDR01142>
7.33724216831843

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   14.9527    0.0375    0.0000 N   0  0
   14.9516   -0.7898    0.0000 C   0  0
   15.6664   -1.2027    0.0000 N   0  0
   15.6646    0.4503    0.0000 C   0  0
   16.3800    0.0412    0.0000 C   0  0
   16.3802   -0.7899    0.0000 C   0  0
   17.1715   -1.0448    0.0000 N   0  0
   17.6590   -0.3740    0.0000 N   0  0
   17.1703    0.2982    0.0000 C   0  0
   17.5804    1.0113    0.0000 C   0  0
   18.4065    1.0116    0.0000 C   0  0
   18.8175    1.7260    0.0000 C   0  0
   18.4036    2.4407    0.0000 C   0  0
   17.5743    2.4364    0.0000 C   0  0
   17.1670    1.7214    0.0000 C   0  0
   15.6621    1.2753    0.0000 N   0  0
   17.5829   -1.7599    0.0000 C   0  0
   17.1693   -2.4737    0.0000 C   0  0
   18.4079   -1.7611    0.0000 C   0  0
   18.8138    3.1565    0.0000 S   0  0
   19.6387    3.1592    0.0000 N   0  0
   18.0958    3.5708    0.0000 O   0  0
   18.5958    3.9583    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
M  END

><pIC50 value against TTDS00265>
5.30102999566398

><pIC50 value against TTDR01142>
6.04866248120408

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -0.2806  -25.6708    0.0000 N   0  0
   -0.2818  -26.4982    0.0000 C   0  0
    0.4331  -26.9110    0.0000 N   0  0
    0.4313  -25.2580    0.0000 C   0  0
    1.1466  -25.6672    0.0000 C   0  0
    1.1469  -26.4982    0.0000 C   0  0
    1.9381  -26.7531    0.0000 N   0  0
    2.4257  -26.0823    0.0000 N   0  0
    1.9369  -25.4102    0.0000 C   0  0
    2.3471  -24.6970    0.0000 C   0  0
    3.1732  -24.6967    0.0000 C   0  0
    3.5842  -23.9823    0.0000 C   0  0
    3.1703  -23.2677    0.0000 C   0  0
    2.3410  -23.2719    0.0000 C   0  0
    1.9337  -23.9869    0.0000 C   0  0
    0.4288  -24.4330    0.0000 N   0  0
    2.3495  -27.4682    0.0000 C   0  0
    1.9360  -28.1820    0.0000 C   0  0
    3.1745  -27.4695    0.0000 C   0  0
    3.5804  -22.5518    0.0000 C   0  0
    3.1656  -21.8387    0.0000 O   0  0
    4.4092  -23.9811    0.0000 Cl  0  0
    4.4054  -22.5491    0.0000 N   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 12 22  1  0
 10 11  2  0
 20 23  1  0
M  END

><pIC50 value against TTDS00265>
5

><pIC50 value against TTDR01142>
6.24795155218056

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   14.5611    0.0167    0.0000 N   0  0
   14.5599   -0.8107    0.0000 C   0  0
   15.2747   -1.2235    0.0000 N   0  0
   15.2729    0.4295    0.0000 C   0  0
   15.9883    0.0203    0.0000 C   0  0
   15.9886   -0.8107    0.0000 C   0  0
   16.7791   -1.0665    0.0000 N   0  0
   17.2674   -0.3948    0.0000 N   0  0
   16.7786    0.2773    0.0000 C   0  0
   17.1887    0.9905    0.0000 C   0  0
   18.0149    0.9908    0.0000 C   0  0
   18.4259    1.7052    0.0000 C   0  0
   18.0119    2.4198    0.0000 C   0  0
   17.1827    2.4156    0.0000 C   0  0
   16.7754    1.7006    0.0000 C   0  0
   15.2705    1.2545    0.0000 N   0  0
   19.2509    1.7064    0.0000 O   0  0
   18.4221    3.1357    0.0000 O   0  0
   19.2471    3.1384    0.0000 C   0  0
   19.6644    0.9925    0.0000 C   0  0
   17.0344   -1.8510    0.0000 C   0  0
   16.4826   -2.4644    0.0000 C   0  0
   17.8414   -2.0222    0.0000 C   0  0
   19.6572    3.8542    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00265>
5.48148606012211

><pIC50 value against TTDR01142>
6.07211658966929

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   11.5010  -25.3405    0.0000 N   0  0
   11.4999  -26.1687    0.0000 C   0  0
   12.2154  -26.5820    0.0000 N   0  0
   12.2136  -24.9274    0.0000 C   0  0
   12.9297  -25.3369    0.0000 C   0  0
   12.9299  -26.1687    0.0000 C   0  0
   13.7231  -26.4233    0.0000 N   0  0
   14.2099  -25.7524    0.0000 N   0  0
   13.7207  -25.0797    0.0000 C   0  0
   14.1312  -24.3658    0.0000 C   0  0
   14.9581  -24.3656    0.0000 C   0  0
   14.1251  -22.9394    0.0000 C   0  0
   13.7174  -23.6551    0.0000 C   0  0
   12.2111  -24.1016    0.0000 N   0  0
   14.1449  -27.1333    0.0000 C   0  0
   13.7411  -27.8535    0.0000 C   0  0
   14.9706  -27.1229    0.0000 C   0  0
   14.9554  -22.9361    0.0000 C   0  0
   15.3661  -23.6515    0.0000 C   0  0
   16.1735  -23.4819    0.0000 C   0  0
   16.2616  -22.6617    0.0000 C   0  0
   15.5088  -22.3245    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00265>
6.43889861635094

><pIC50 value against TTDR01142>
7.04575749056067

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    0.3694  -25.1416    0.0000 N   0  0
    0.3682  -25.9690    0.0000 C   0  0
    1.0831  -26.3819    0.0000 N   0  0
    1.0813  -24.7289    0.0000 C   0  0
    1.7966  -25.1380    0.0000 C   0  0
    1.7969  -25.9690    0.0000 C   0  0
    2.5874  -26.2256    0.0000 N   0  0
    3.0757  -25.5531    0.0000 N   0  0
    2.5869  -24.8810    0.0000 C   0  0
    2.9971  -24.1678    0.0000 C   0  0
    3.8232  -24.1676    0.0000 C   0  0
    4.2342  -23.4531    0.0000 C   0  0
    3.8203  -22.7385    0.0000 C   0  0
    2.9910  -22.7428    0.0000 C   0  0
    2.5837  -23.4578    0.0000 C   0  0
    1.0788  -23.9039    0.0000 N   0  0
    4.2304  -22.0227    0.0000 C   0  0
    5.0592  -23.4519    0.0000 O   0  0
    2.8425  -27.0102    0.0000 C   0  0
    2.2906  -27.6234    0.0000 C   0  0
    3.6495  -27.1815    0.0000 C   0  0
    3.9047  -27.9661    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00265>
7.79588001734407

><pIC50 value against TTDR01142>
6.47366072261016

$$$$

  SciTegic12131016252D

 31 35  0  0  0  0            999 V2000
   15.7527   -0.7625    0.0000 N   0  0
   15.7516   -1.5898    0.0000 C   0  0
   16.4664   -2.0027    0.0000 N   0  0
   16.4646   -0.3497    0.0000 C   0  0
   17.1800   -0.7588    0.0000 C   0  0
   17.1802   -1.5899    0.0000 C   0  0
   17.9727   -1.8443    0.0000 N   0  0
   18.4590   -1.1740    0.0000 N   0  0
   17.9703   -0.5018    0.0000 C   0  0
   18.3804    0.2113    0.0000 C   0  0
   19.2065    0.2116    0.0000 C   0  0
   18.3743    1.6364    0.0000 C   0  0
   17.9670    0.9214    0.0000 C   0  0
   16.4621    0.4753    0.0000 N   0  0
   19.2038    1.6397    0.0000 C   0  0
   19.6141    0.9250    0.0000 C   0  0
   20.4207    1.0944    0.0000 C   0  0
   20.5088    1.9139    0.0000 C   0  0
   19.7577    2.2518    0.0000 N   0  0
   19.3401    2.9633    0.0000 C   0  0
   19.7475    3.6807    0.0000 O   0  0
   18.5151    2.9574    0.0000 O   0  0
   19.3299    4.3995    0.0000 C   0  0
   19.7373    5.1154    0.0000 C   0  0
   18.5050    4.3887    0.0000 C   0  0
   18.8673    5.0853    0.0000 C   0  0
   18.2322   -2.6304    0.0000 C   0  0
   17.7488   -3.2988    0.0000 C   0  0
   18.2351   -3.9653    0.0000 C   0  0
   19.0192   -3.7087    0.0000 C   0  0
   19.0174   -2.8837    0.0000 C   0  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 23 24  1  0
 23 25  1  0
 15 12  1  0
 23 26  1  0
 27 28  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
  7 27  1  0
M  END

><pIC50 value against TTDS00265>
6.23957751657679

><pIC50 value against TTDR01142>
6.03810452633215

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    8.3861  -18.0291    0.0000 N   0  0
    8.3849  -18.8565    0.0000 C   0  0
    9.0997  -19.2694    0.0000 N   0  0
    9.0979  -17.6164    0.0000 C   0  0
    9.8133  -18.0255    0.0000 C   0  0
    9.8136  -18.8565    0.0000 C   0  0
   10.6040  -19.1131    0.0000 N   0  0
   11.0924  -18.4406    0.0000 N   0  0
   10.6036  -17.7685    0.0000 C   0  0
   11.0137  -17.0553    0.0000 C   0  0
   11.8399  -17.0551    0.0000 C   0  0
   12.2509  -16.3406    0.0000 C   0  0
   11.8369  -15.6260    0.0000 C   0  0
   11.0077  -15.6303    0.0000 C   0  0
   10.6004  -16.3453    0.0000 C   0  0
    9.0955  -16.7914    0.0000 N   0  0
   12.2471  -14.9102    0.0000 F   0  0
   13.0759  -16.3394    0.0000 O   0  0
   10.8593  -19.8954    0.0000 C   0  0
   10.4849  -20.6306    0.0000 C   0  0
   11.2201  -21.0049    0.0000 C   0  0
   11.5944  -20.2698    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00265>
5.82390874094432

><pIC50 value against TTDR01142>
6.47366072261016

$$$$

  Mrv0541 04051115152D          

 31 35  0  0  0  0            999 V2000
   -1.2881    0.0787    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0006    0.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    0.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2881   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0006    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    1.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9881    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422    1.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631    2.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5722   -1.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417   -0.7471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5713   -1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1407    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5697    0.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5750   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8567   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707   -0.7454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6579   -1.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -1.7837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1437   -2.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -1.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -0.7463    0.0000 C   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  1  0  0  0
  5  2  1  0  0  0  0
  8  3  1  0  0  0  0
 18  3  1  0  0  0  0
  3 20  1  6  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 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
 14 18  2  0  0  0  0
 19 14  1  0  0  0  0
 16 15  1  1  0  0  0
 17 15  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 28  2  0  0  0  0
 17 29  1  0  0  0  0
 22 19  1  0  0  0  0
 19 25  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 26 24  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 31 30  1  0  0  0  0
M  END

><pIC50 value against TTDS00265>
7.39794000867204

><pIC50 value against TTDR01142>
6.92081875395237

$$$$

  SciTegic01161211222D

 30 35  0  0  0  0            999 V2000
    0.0151   -8.0064    0.0000 C   0  0
    0.0140   -8.8344    0.0000 C   0  0
    0.7299   -9.2454    0.0000 C   0  0
    0.7281   -7.5913    0.0000 C   0  0
    1.4444   -8.0028    0.0000 C   0  0
    1.4452   -8.8302    0.0000 C   0  0
    2.1615   -9.2394    0.0000 C   0  0
    2.8775   -8.8264    0.0000 C   0  0
    2.8729   -7.9959    0.0000 C   0  0
    2.1559   -7.5863    0.0000 O   0  0
    2.1633  -10.0648    0.0000 O   0  0
    3.5858   -7.5768    0.0000 N   0  0
    4.3074   -7.9883    0.0000 C   0  0
    5.0182   -7.5726    0.0000 C   0  0
    5.0174   -6.7467    0.0000 O   0  0
    4.2997   -6.3382    0.0000 C   0  0
    3.5825   -6.7514    0.0000 C   0  0
    0.7256   -6.7658    0.0000 C   0  0
    1.4387   -6.3565    0.0000 C   0  0
    1.4366   -5.5317    0.0000 C   0  0
    0.7199   -5.1138    0.0000 C   0  0
    0.0083   -6.3629    0.0000 C   0  0
    0.0012   -5.5380    0.0000 C   0  0
   -0.7743   -6.6232    0.0000 S   0  0
   -1.2625   -5.9592    0.0000 C   0  0
   -0.7870   -5.2944    0.0000 C   0  0
   -1.1252   -4.5482    0.0000 C   0  0
   -1.9427   -4.4697    0.0000 C   0  0
   -2.4209   -5.1394    0.0000 C   0  0
   -2.0760   -5.8829    0.0000 C   0  0
  1  2  2  0
  7  8  1  0
 12 17  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  5  4  2  0
  4 18  1  0
  8  9  2  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
 20 21  2  0
 22 18  1  0
 23 21  1  0
  9 10  1  0
 22 23  2  0
 10  5  1  0
  7 11  2  0
 23 26  1  0
 25 24  1  0
 24 22  1  0
  2  3  1  0
  9 12  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  5  6  1  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 30 25  1  0
M  END

><pIC50 value against TTDS00265>
5.76955107862173

><pIC50 value against TTDR01142>
9.18708664335714

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   13.9194   -5.7208    0.0000 N   0  0
   13.9182   -6.5482    0.0000 C   0  0
   14.6331   -6.9610    0.0000 N   0  0
   14.6313   -5.3080    0.0000 C   0  0
   15.3466   -5.7172    0.0000 C   0  0
   15.3469   -6.5482    0.0000 C   0  0
   16.1374   -6.8048    0.0000 N   0  0
   16.6257   -6.1323    0.0000 N   0  0
   16.1369   -5.4602    0.0000 C   0  0
   16.5471   -4.7470    0.0000 C   0  0
   17.3732   -4.7467    0.0000 C   0  0
   17.7842   -4.0323    0.0000 C   0  0
   17.3703   -3.3177    0.0000 C   0  0
   16.5410   -3.3219    0.0000 C   0  0
   16.1337   -4.0369    0.0000 C   0  0
   14.6288   -4.4830    0.0000 N   0  0
   17.7804   -2.6018    0.0000 O   0  0
   16.3925   -7.5894    0.0000 C   0  0
   15.8406   -8.2026    0.0000 C   0  0
   17.1995   -7.7607    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
M  END

><pIC50 value against TTDS00265>
5.22184874961636

><pIC50 value against TTDR01142>
6.20760831050175

$$$$

  SciTegic11161111432D

 34 37  0  0  0  0            999 V2000
    6.5649    0.3622    0.0000 C   0  0
    6.5637   -0.4645    0.0000 C   0  0
    7.2781   -0.8771    0.0000 C   0  0
    7.2763    0.7748    0.0000 C   0  0
    7.9922   -0.4599    0.0000 C   0  0
    7.9911    0.3659    0.0000 C   0  0
    8.6388    0.8874    0.0000 O   0  0
    9.4479    0.7099    0.0000 C   0  0
    9.8082   -0.0361    0.0000 C   0  0
    8.5766   -1.8037    0.0000 S   0  0
    9.3411   -2.1254    0.0000 C   0  0
    9.8835   -1.4967    0.0000 C   0  0
    9.4535   -0.7871    0.0000 C   0  0
    8.6456   -0.9768    0.0000 C   0  0
    9.3564   -2.9497    0.0000 C   0  0
    8.6502   -3.3751    0.0000 N   0  0
   10.0779   -3.3486    0.0000 O   0  0
    7.9287   -2.9761    0.0000 C   0  0
    8.6654   -4.1993    0.0000 C   0  0
    7.9159   -2.1528    0.0000 C   0  0
    7.1953   -1.7540    0.0000 C   0  0
    6.4881   -2.1794    0.0000 C   0  0
    6.5061   -3.0079    0.0000 C   0  0
    7.2272   -3.4030    0.0000 C   0  0
    7.2460   -4.2273    0.0000 Cl  0  0
    5.8507    0.7744    0.0000 C   0  0
    5.8505    1.5988    0.0000 O   0  0
    5.1369    0.3619    0.0000 N   0  0
    4.4228    0.7740    0.0000 C   0  0
    5.7660   -1.7815    0.0000 C   0  0
    5.7497   -0.9571    0.0000 O   0  0
    5.0604   -2.2078    0.0000 N   0  0
    4.3384   -1.8097    0.0000 C   0  0
    5.0768   -3.0320    0.0000 C   0  0
 15 16  1  0
  1  2  2  0
 15 17  2  0
  7  8  1  0
 16 18  1  0
  6  4  2  0
 16 19  1  0
  8  9  1  0
 18 20  2  0
 13  9  1  0
 20 21  1  0
 13 14  2  0
 21 22  2  0
  4  1  1  0
 22 23  1  0
 23 24  2  0
 24 18  1  0
 11 12  2  0
 24 25  1  0
  2  3  1  0
  1 26  1  0
  5  6  1  0
 26 27  2  0
  3  5  2  0
 26 28  1  0
 10 11  1  0
 28 29  1  0
 12 13  1  0
 22 30  1  0
 14 10  1  0
 30 31  2  0
  6  7  1  0
 30 32  1  0
 11 15  1  0
 32 33  1  0
  5 14  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00265>
6.27572413039921

><pIC50 value against TTDR01142>
8.22184874961636

$$$$

  SciTegic10241210162D

 23 26  0  0  0  0            999 V2000
   -5.4905   -0.2170    0.0000 N   0  0
   -5.4917   -1.0459    0.0000 C   0  0
   -4.7755   -1.4595    0.0000 N   0  0
   -4.7773    0.1965    0.0000 C   0  0
   -4.0607   -0.2134    0.0000 C   0  0
   -4.0604   -1.0459    0.0000 C   0  0
   -3.2685   -1.3029    0.0000 N   0  0
   -2.7793   -0.6292    0.0000 N   0  0
   -3.2690    0.0441    0.0000 C   0  0
   -4.7798    1.0229    0.0000 N   0  0
   -3.0129   -2.0890    0.0000 C   0  0
   -3.5658   -2.7033    0.0000 C   0  0
   -2.2045   -2.2606    0.0000 C   0  0
   -3.0140    0.8287    0.0000 C   0  0
   -2.2074    0.9976    0.0000 C   0  0
   -3.3153    2.2205    0.0000 N   0  0
   -3.5665    1.4369    0.0000 C   0  0
   -2.5046    2.3955    0.0000 C   0  0
   -1.9569    1.7810    0.0000 C   0  0
   -1.1530    1.9486    0.0000 C   0  0
   -0.8956    2.7302    0.0000 C   0  0
   -1.4483    3.3444    0.0000 C   0  0
   -2.2503    3.1736    0.0000 C   0  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  9 14  1  0
  1  2  2  0
 14 15  2  0
 15 19  1  0
  5  4  2  0
 18 16  1  0
  6  7  1  0
 16 17  2  0
 17 14  1  0
  7  8  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 23 18  2  0
M  END

><pIC50 value against TTDS00265>
5.72124639904717

><pIC50 value against TTDR01142>
6.49894073778225

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   -5.6681    1.2125    0.0000 N   0  0
   -5.6693    0.3852    0.0000 C   0  0
   -4.9544   -0.0277    0.0000 N   0  0
   -4.9562    1.6253    0.0000 C   0  0
   -4.2409    1.2162    0.0000 C   0  0
   -4.2406    0.3851    0.0000 C   0  0
   -3.4494    0.1302    0.0000 N   0  0
   -2.9618    0.8010    0.0000 N   0  0
   -3.4506    1.4732    0.0000 C   0  0
   -3.0404    2.1863    0.0000 C   0  0
   -2.2143    2.1866    0.0000 C   0  0
   -1.8033    2.9010    0.0000 C   0  0
   -2.2172    3.6157    0.0000 C   0  0
   -3.0465    3.6114    0.0000 C   0  0
   -3.4538    2.8964    0.0000 C   0  0
   -4.9587    2.4503    0.0000 N   0  0
   -3.0380   -0.5849    0.0000 C   0  0
   -3.4515   -1.2987    0.0000 C   0  0
   -2.2130   -0.5861    0.0000 C   0  0
   -0.9783    2.9022    0.0000 N   0  0
   -0.5647    2.1884    0.0000 S   0  0
    0.2603    2.1896    0.0000 C   0  0
   -1.2833    1.7833    0.0000 O   0  0
   -0.7833    1.3958    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
 21 24  2  0
M  END

><pIC50 value against TTDS00265>
5.30102999566398

><pIC50 value against TTDR01142>
6.43770713554353

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -6.0030  -12.5910    0.0000 N   0  0
   -6.0041  -13.4192    0.0000 C   0  0
   -5.2886  -13.8324    0.0000 N   0  0
   -5.2904  -12.1779    0.0000 C   0  0
   -4.5743  -12.5874    0.0000 C   0  0
   -4.5741  -13.4192    0.0000 C   0  0
   -3.7809  -13.6738    0.0000 N   0  0
   -3.2941  -13.0029    0.0000 N   0  0
   -3.7833  -12.3301    0.0000 C   0  0
   -3.3728  -11.6163    0.0000 C   0  0
   -2.5459  -11.6161    0.0000 C   0  0
   -3.3789  -10.1899    0.0000 C   0  0
   -3.7866  -10.9056    0.0000 C   0  0
   -5.2929  -11.3521    0.0000 N   0  0
   -3.3591  -14.3838    0.0000 C   0  0
   -3.7629  -15.1039    0.0000 C   0  0
   -2.5334  -14.3734    0.0000 C   0  0
   -2.5486  -10.1866    0.0000 C   0  0
   -2.1379  -10.9020    0.0000 C   0  0
   -1.3306  -10.7324    0.0000 C   0  0
   -1.2424   -9.9121    0.0000 C   0  0
   -1.9942   -9.5739    0.0000 O   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00265>
5.34678748622466

><pIC50 value against TTDR01142>
6.26280735729526

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   12.6486  -17.6083    0.0000 N   0  0
   12.6474  -18.4357    0.0000 C   0  0
   13.3622  -18.8485    0.0000 N   0  0
   13.3604  -17.1955    0.0000 C   0  0
   14.0758  -17.6047    0.0000 C   0  0
   14.0761  -18.4357    0.0000 C   0  0
   14.8666  -18.6915    0.0000 N   0  0
   15.3549  -18.0198    0.0000 N   0  0
   14.8661  -17.3477    0.0000 C   0  0
   15.2762  -16.6345    0.0000 C   0  0
   16.1024  -16.6342    0.0000 C   0  0
   16.5134  -15.9198    0.0000 C   0  0
   16.0994  -15.2052    0.0000 C   0  0
   15.2702  -15.2094    0.0000 C   0  0
   14.8629  -15.9244    0.0000 C   0  0
   13.3580  -16.3705    0.0000 N   0  0
   17.3384  -15.9186    0.0000 O   0  0
   16.5096  -14.4893    0.0000 O   0  0
   17.3346  -14.4866    0.0000 C   0  0
   15.1235  -19.4757    0.0000 C   0  0
   14.6389  -20.1434    0.0000 C   0  0
   15.1241  -20.8106    0.0000 C   0  0
   15.9087  -20.5553    0.0000 C   0  0
   15.9082  -19.7303    0.0000 C   0  0
   17.7447  -13.7708    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 11 12  1  0
 19 25  1  0
M  END

><pIC50 value against TTDS00265>
6.95860731484177

><pIC50 value against TTDR01142>
6.41680122603138

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    6.1902  -17.0166    0.0000 N   0  0
    6.1891  -17.8440    0.0000 C   0  0
    6.9039  -18.2569    0.0000 N   0  0
    6.9021  -16.6039    0.0000 C   0  0
    7.6175  -17.0130    0.0000 C   0  0
    7.6177  -17.8440    0.0000 C   0  0
    8.4082  -18.0999    0.0000 N   0  0
    8.8965  -17.4281    0.0000 N   0  0
    8.4078  -16.7560    0.0000 C   0  0
    8.8179  -16.0428    0.0000 C   0  0
    9.6440  -16.0426    0.0000 C   0  0
   10.0550  -15.3281    0.0000 C   0  0
    9.6411  -14.6135    0.0000 C   0  0
    8.8118  -14.6178    0.0000 C   0  0
    8.4045  -15.3328    0.0000 C   0  0
    6.8996  -15.7789    0.0000 N   0  0
   10.8800  -15.3269    0.0000 O   0  0
   10.0513  -13.8977    0.0000 O   0  0
   10.8762  -13.8950    0.0000 C   0  0
    8.6651  -18.8840    0.0000 C   0  0  2  0  0  0
    8.1805  -19.5517    0.0000 C   0  0
    8.6658  -20.2189    0.0000 C   0  0
    9.4503  -19.9636    0.0000 N   0  0
    9.4498  -19.1386    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 20  7  1  1
M  END

><pIC50 value against TTDS00265>
5.4089353929735

><pIC50 value against TTDR01142>
5.88272870434424

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.4950   -7.7182    0.0000 N   0  0
    6.4939   -8.5461    0.0000 C   0  0
    7.2092   -8.9593    0.0000 N   0  0
    7.2074   -7.3051    0.0000 C   0  0
    7.9233   -7.7145    0.0000 C   0  0
    7.9235   -8.5462    0.0000 C   0  0
    8.7166   -8.8007    0.0000 N   0  0
    9.2032   -8.1300    0.0000 N   0  0
    8.7142   -7.4573    0.0000 C   0  0
    9.1246   -6.7436    0.0000 C   0  0
    9.9513   -6.7433    0.0000 C   0  0
    9.1185   -5.3175    0.0000 C   0  0
    8.7109   -6.0330    0.0000 C   0  0
    7.2049   -6.4794    0.0000 N   0  0
    9.1383   -9.5105    0.0000 C   0  0
    8.7345  -10.2306    0.0000 C   0  0
    9.9638   -9.5002    0.0000 C   0  0
    9.9486   -5.3142    0.0000 C   0  0
   10.3592   -6.0294    0.0000 C   0  0
   11.1664   -5.8599    0.0000 N   0  0
   11.2545   -5.0398    0.0000 N   0  0
   10.5019   -4.7026    0.0000 C   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

><pIC50 value against TTDS00265>
5.92081875395237

><pIC50 value against TTDR01142>
7.11350927482752

$$$$

          11290714382D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
   14.9649  -23.0188    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9649  -23.8477    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6803  -24.2578    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3956  -23.8477    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3956  -23.0188    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6803  -22.6002    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1146  -22.6065    0.0000 N   0  0  3  0  0  0           0  0  0
   17.8277  -23.0262    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5447  -22.6174    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5513  -21.7882    0.0000 O   0  0  0  0  0  0           0  0  0
   17.8350  -21.3695    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1118  -21.7799    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6803  -25.0867    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2460  -22.6065    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2473  -21.7787    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5292  -21.3665    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8116  -21.7830    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5354  -23.0247    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8217  -22.6148    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1139  -23.0258    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5413  -23.8453    0.0000 S   0  0  0  0  0  0           0  0  0
   12.8273  -24.2579    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1164  -23.8478    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4078  -24.2582    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4089  -25.0786    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1244  -25.4870    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8301  -25.0742    0.0000 C   0  0  0  0  0  0           0  0  0
  3 13  2  0     0  0
  1 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  7  8  1  0     0  0
 15 16  1  0     0  0
  1  2  2  0     0  0
 16 17  2  0     0  0
 17 19  1  0     0  0
 18 14  1  0     0  0
 18 19  2  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
 18 21  1  0     0  0
 19 20  1  0     0  0
 20 23  1  0     0  0
 22 21  1  0     0  0
  7 12  1  0     0  0
  8  9  1  0     0  0
 22 23  2  0     0  0
  9 10  1  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDS00265>
5.03151705144606

><pIC50 value against TTDR01142>
5.74472749489669

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    0.0611  -12.4583    0.0000 N   0  0
    0.0599  -13.2857    0.0000 C   0  0
    0.7747  -13.6985    0.0000 N   0  0
    0.7729  -12.0455    0.0000 C   0  0
    1.4883  -12.4547    0.0000 C   0  0
    1.4886  -13.2857    0.0000 C   0  0
    2.2791  -13.5415    0.0000 N   0  0
    2.7674  -12.8698    0.0000 N   0  0
    2.2786  -12.1977    0.0000 C   0  0
    2.6887  -11.4845    0.0000 C   0  0
    3.5149  -11.4842    0.0000 C   0  0
    3.9259  -10.7698    0.0000 C   0  0
    3.5119  -10.0552    0.0000 C   0  0
    2.6827  -10.0594    0.0000 C   0  0
    2.2754  -10.7744    0.0000 C   0  0
    0.7705  -11.2205    0.0000 N   0  0
    3.9221   -9.3393    0.0000 Cl  0  0
    4.7509  -10.7686    0.0000 O   0  0
    2.6796  -14.2628    0.0000 C   0  0  2  0  0  0
    3.5045  -14.2766    0.0000 C   0  0
    2.2552  -14.9703    0.0000 C   0  0
    3.9050  -14.9978    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  6
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00265>
6.05551732784983

><pIC50 value against TTDR01142>
7.19382002601611

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    8.6361   -5.8500    0.0000 N   0  0
    8.6349   -6.6773    0.0000 C   0  0
    9.3497   -7.0902    0.0000 N   0  0
    9.3479   -5.4372    0.0000 C   0  0
   10.0633   -5.8463    0.0000 C   0  0
   10.0636   -6.6774    0.0000 C   0  0
   10.8541   -6.9332    0.0000 N   0  0
   11.3424   -6.2615    0.0000 N   0  0
   10.8536   -5.5893    0.0000 C   0  0
   11.2637   -4.8762    0.0000 C   0  0
   12.0899   -4.8759    0.0000 C   0  0
   12.5009   -4.1615    0.0000 C   0  0
   12.0869   -3.4468    0.0000 C   0  0
   11.2577   -3.4511    0.0000 C   0  0
   10.8504   -4.1661    0.0000 C   0  0
    9.3455   -4.6122    0.0000 N   0  0
   12.4971   -2.7310    0.0000 F   0  0
   13.3259   -4.1603    0.0000 O   0  0
   11.2546   -7.6545    0.0000 C   0  0
   12.0795   -7.6682    0.0000 C   0  0
   10.8302   -8.3619    0.0000 C   0  0
   13.7394   -4.8741    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 18 22  1  0
M  END

><pIC50 value against TTDS00265>
5.08618614761628

><pIC50 value against TTDR01142>
6.08407278830288

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
   -1.9283   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1978   -1.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603   -2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4353   -2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228   -2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228   -1.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -2.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -1.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -0.6876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    0.5499    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    0.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    1.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    1.7874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    2.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    1.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    3.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020    3.4374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7875    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 15  1  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
 17  3  2  0  0  0  0
  4 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
 10  5  1  0  0  0  0
  6 22  2  0  0  0  0
 18  6  1  0  0  0  0
 22  7  1  0  0  0  0
  7 21  1  0  0  0  0
  7 20  2  0  0  0  0
 27  8  2  0  0  0  0
  8 28  1  0  0  0  0
  9 30  1  0  0  0  0
 28  9  2  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 26 24  2  0  0  0  0
 25 24  2  0  0  0  0
 27 24  1  0  0  0  0
 27 31  1  0  0  0  0
 30 31  2  0  0  0  0
M  END

><pIC50 value against TTDS00265>
8.69897000433602

><pIC50 value against TTDR01142>
8.52287874528034

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -6.0518   -6.4033    0.0000 N   0  0
   -6.0506   -7.2311    0.0000 C   0  0
   -5.3322   -7.6442    0.0000 N   0  0
   -5.3340   -5.9903    0.0000 C   0  0
   -4.6183   -6.3996    0.0000 C   0  0
   -4.6180   -7.2312    0.0000 C   0  0
   -3.8252   -7.4857    0.0000 N   0  0
   -3.3385   -6.8151    0.0000 N   0  0
   -3.8276   -6.1425    0.0000 C   0  0
   -3.4172   -5.4290    0.0000 C   0  0
   -2.5907   -5.4287    0.0000 C   0  0
   -3.4233   -4.0032    0.0000 C   0  0
   -3.8308   -4.7186    0.0000 C   0  0
   -5.3365   -5.1649    0.0000 N   0  0
   -3.4035   -8.1953    0.0000 C   0  0
   -3.8073   -8.9153    0.0000 C   0  0
   -2.5781   -8.1850    0.0000 C   0  0
   -2.5934   -3.9999    0.0000 C   0  0
   -2.1828   -4.7150    0.0000 C   0  0
   -1.3758   -4.5455    0.0000 C   0  0
   -1.2877   -3.7255    0.0000 C   0  0
   -2.0392   -3.3875    0.0000 O   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00265>
5.46852108295775

><pIC50 value against TTDR01142>
6.5185573714977

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   15.0246  -25.4268    0.0000 N   0  0
   15.0234  -26.2541    0.0000 C   0  0
   15.7383  -26.6671    0.0000 N   0  0
   15.7365  -25.0139    0.0000 C   0  0
   16.4519  -25.4231    0.0000 C   0  0
   16.4522  -26.2542    0.0000 C   0  0
   17.2441  -26.5089    0.0000 N   0  0
   17.7311  -25.8383    0.0000 N   0  0
   17.2423  -25.1661    0.0000 C   0  0
   17.6524  -24.4529    0.0000 C   0  0
   18.4787  -24.4526    0.0000 C   0  0
   17.6464  -23.0277    0.0000 C   0  0
   17.2391  -23.7428    0.0000 C   0  0
   15.7341  -24.1889    0.0000 N   0  0
   18.4757  -23.0234    0.0000 C   0  0
   18.8863  -23.7392    0.0000 C   0  0
   19.7096  -23.7405    0.0000 C   0  0
   20.1232  -23.0268    0.0000 C   0  0
   19.7076  -22.3103    0.0000 C   0  0
   18.8857  -22.3126    0.0000 C   0  0
   17.6445  -27.2303    0.0000 C   0  0
   18.4695  -27.2441    0.0000 C   0  0
   17.2201  -27.9377    0.0000 C   0  0
   20.1184  -21.5948    0.0000 O   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00265>
6.96257350205938

><pIC50 value against TTDR01142>
7

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    0.9902  -12.4208    0.0000 N   0  0
    0.9891  -13.2482    0.0000 C   0  0
    1.7039  -13.6610    0.0000 N   0  0
    1.7021  -12.0080    0.0000 C   0  0
    2.4175  -12.4172    0.0000 C   0  0
    2.4177  -13.2482    0.0000 C   0  0
    3.2090  -13.5031    0.0000 N   0  0
    3.6965  -12.8323    0.0000 N   0  0
    3.2078  -12.1602    0.0000 C   0  0
    3.6179  -11.4470    0.0000 C   0  0
    4.4440  -11.4467    0.0000 C   0  0
    4.8550  -10.7323    0.0000 C   0  0
    4.4411  -10.0177    0.0000 C   0  0
    3.6118  -10.0219    0.0000 C   0  0
    3.2045  -10.7369    0.0000 C   0  0
    1.6996  -11.1830    0.0000 N   0  0
    5.6800  -10.7311    0.0000 O   0  0
    4.8513   -9.3018    0.0000 O   0  0
    5.6762   -9.2991    0.0000 C   0  0
    6.0936  -11.4450    0.0000 C   0  0
    3.6204  -14.2182    0.0000 C   0  0
    3.2068  -14.9320    0.0000 C   0  0
    4.4454  -14.2195    0.0000 C   0  0
    6.9186  -11.4438    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 20 24  1  0
M  END

><pIC50 value against TTDS00265>
5.61978875828839

><pIC50 value against TTDR01142>
6.20065945054642

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   10.9991  -14.7535    0.0000 N   0  0
   10.9980  -15.5816    0.0000 C   0  0
   11.7133  -15.9948    0.0000 N   0  0
   11.7115  -14.3405    0.0000 C   0  0
   12.4275  -14.7499    0.0000 C   0  0
   12.4277  -15.5816    0.0000 C   0  0
   13.2189  -15.8384    0.0000 N   0  0
   13.7076  -15.1653    0.0000 N   0  0
   13.2185  -14.4927    0.0000 C   0  0
   13.6289  -13.7789    0.0000 C   0  0
   14.4557  -13.7787    0.0000 C   0  0
   13.6228  -12.3528    0.0000 C   0  0
   13.2152  -13.0683    0.0000 C   0  0
   13.7057  -16.5040    0.0000 C   0  0
   11.7090  -13.5148    0.0000 N   0  0
   13.4578  -17.2883    0.0000 C   0  0
   14.1266  -17.7713    0.0000 C   0  0
   14.7925  -17.2845    0.0000 C   0  0
   14.5353  -16.5008    0.0000 C   0  0
   14.4517  -12.3445    0.0000 N   0  0
   14.8657  -13.0683    0.0000 C   0  0
   15.6821  -12.8983    0.0000 N   0  0
   15.7727  -12.0692    0.0000 C   0  0
   15.0122  -11.7270    0.0000 C   0  0
 20 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  7 14  1  0
  1  2  2  0
  4 15  1  0
 14 16  1  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 14  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
M  END

><pIC50 value against TTDS00265>
5.31875876262441

><pIC50 value against TTDR01142>
7.27572413039921

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   -5.7473  -25.3583    0.0000 N   0  0
   -5.7484  -26.1857    0.0000 C   0  0
   -5.0336  -26.5985    0.0000 N   0  0
   -5.0354  -24.9455    0.0000 C   0  0
   -4.3200  -25.3547    0.0000 C   0  0
   -4.3198  -26.1857    0.0000 C   0  0
   -3.5293  -26.4415    0.0000 N   0  0
   -3.0410  -25.7698    0.0000 N   0  0
   -3.5297  -25.0977    0.0000 C   0  0
   -3.1196  -24.3845    0.0000 C   0  0
   -2.2935  -24.3842    0.0000 C   0  0
   -1.8825  -23.6698    0.0000 C   0  0
   -2.2964  -22.9552    0.0000 C   0  0
   -3.1257  -22.9594    0.0000 C   0  0
   -3.5330  -23.6744    0.0000 C   0  0
   -5.0379  -24.1205    0.0000 N   0  0
   -1.8862  -22.2393    0.0000 Cl  0  0
   -1.0575  -23.6686    0.0000 O   0  0
   -3.1288  -27.1628    0.0000 C   0  0
   -2.3039  -27.1766    0.0000 C   0  0
   -1.8290  -27.8507    0.0000 C   0  0
   -1.0402  -27.6089    0.0000 N   0  0
   -1.0264  -26.7840    0.0000 C   0  0
   -1.8067  -26.5161    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END

><pIC50 value against TTDS00265>
5.31875876262441

><pIC50 value against TTDR01142>
6.77211329538633

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   15.7113  -25.3280    0.0000 N   0  0
   15.7101  -26.1556    0.0000 C   0  0
   16.4252  -26.5685    0.0000 N   0  0
   16.4233  -24.9150    0.0000 C   0  0
   17.1389  -25.3244    0.0000 C   0  0
   17.1392  -26.1556    0.0000 C   0  0
   17.9319  -26.4101    0.0000 N   0  0
   18.4184  -25.7396    0.0000 N   0  0
   17.9295  -25.0673    0.0000 C   0  0
   18.3398  -24.3539    0.0000 C   0  0
   19.1661  -24.3536    0.0000 C   0  0
   18.3337  -22.9284    0.0000 C   0  0
   17.9263  -23.6436    0.0000 C   0  0
   16.4209  -24.0898    0.0000 N   0  0
   18.3535  -27.1195    0.0000 C   0  0
   19.1634  -22.9251    0.0000 C   0  0
   19.5738  -23.6400    0.0000 C   0  0
   20.3807  -23.4705    0.0000 N   0  0
   20.4688  -22.6509    0.0000 C   0  0
   19.7165  -22.3139    0.0000 C   0  0
   17.9498  -27.8393    0.0000 C   0  0
   19.1786  -27.1092    0.0000 C   0  0
   19.5468  -21.5063    0.0000 C   0  0
   18.7626  -21.2494    0.0000 O   0  0
 16 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  4  1  1  0
 15 21  1  0
  5  6  1  0
 15 22  1  0
 10 11  2  0
 20 23  1  0
 11 17  1  0
 23 24  2  0
M  END

><pIC50 value against TTDS00265>
6.65757731917779

><pIC50 value against TTDR01142>
7.72124639904717

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    7.4236  -25.5208    0.0000 N   0  0
    7.4224  -26.3482    0.0000 C   0  0
    8.1372  -26.7610    0.0000 N   0  0
    8.1354  -25.1080    0.0000 C   0  0
    8.8508  -25.5172    0.0000 C   0  0
    8.8511  -26.3482    0.0000 C   0  0
    9.6435  -26.6026    0.0000 N   0  0
   10.1299  -25.9323    0.0000 N   0  0
    9.6411  -25.2602    0.0000 C   0  0
   10.0512  -24.5470    0.0000 C   0  0
   10.8774  -24.5467    0.0000 C   0  0
   10.0452  -23.1219    0.0000 C   0  0
    9.6379  -23.8369    0.0000 C   0  0
    8.1330  -24.2830    0.0000 N   0  0
   10.8732  -23.1172    0.0000 C   0  0
   11.2850  -23.8333    0.0000 C   0  0
   12.1092  -23.8338    0.0000 C   0  0
   12.5226  -23.1188    0.0000 C   0  0
   12.1057  -22.4019    0.0000 C   0  0
   11.2829  -22.4050    0.0000 N   0  0
   10.0649  -27.3118    0.0000 C   0  0
    9.6614  -28.0314    0.0000 C   0  0
   10.8899  -27.3015    0.0000 C   0  0
   12.5158  -21.6861    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00265>
6.24795155218056

><pIC50 value against TTDR01142>
6.99139982823808

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    6.5819  -11.3125    0.0000 N   0  0
    6.5807  -12.1398    0.0000 C   0  0
    7.2956  -12.5527    0.0000 N   0  0
    7.2937  -10.8997    0.0000 C   0  0
    8.0091  -11.3088    0.0000 C   0  0
    8.0094  -12.1399    0.0000 C   0  0
    8.7999  -12.3957    0.0000 N   0  0
    9.2882  -11.7240    0.0000 N   0  0
    8.7994  -11.0518    0.0000 C   0  0
    9.2096  -10.3387    0.0000 C   0  0
   10.0357  -10.3384    0.0000 C   0  0
   10.4467   -9.6240    0.0000 C   0  0
   10.0328   -8.9093    0.0000 C   0  0
    9.2035   -8.9136    0.0000 C   0  0
    8.7962   -9.6286    0.0000 C   0  0
    7.2913  -10.0747    0.0000 N   0  0
    9.2004  -13.1170    0.0000 C   0  0
   10.0253  -13.1307    0.0000 C   0  0
   11.2717   -9.6228    0.0000 O   0  0
   10.4429   -8.1935    0.0000 O   0  0
   11.2679   -8.1908    0.0000 C   0  0
    8.7760  -13.8244    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 17 22  1  0
M  END

><pIC50 value against TTDS00265>
8.52287874528034

><pIC50 value against TTDR01142>
6.67366413907125

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.5177  -11.0658    0.0000 N   0  0
   -5.5189  -11.8931    0.0000 C   0  0
   -4.8040  -12.3060    0.0000 N   0  0
   -4.8058  -10.6531    0.0000 C   0  0
   -4.0906  -11.0622    0.0000 C   0  0
   -4.0903  -11.8931    0.0000 C   0  0
   -3.2999  -12.1497    0.0000 N   0  0
   -2.8116  -11.4773    0.0000 N   0  0
   -3.3004  -10.8052    0.0000 C   0  0
   -2.8902  -10.0921    0.0000 C   0  0
   -2.0641  -10.0919    0.0000 C   0  0
   -1.6532   -9.3774    0.0000 C   0  0
   -2.0670   -8.6629    0.0000 C   0  0
   -2.8963   -8.6672    0.0000 C   0  0
   -3.3036   -9.3821    0.0000 C   0  0
   -4.8083   -9.8282    0.0000 N   0  0
   -1.6570   -7.9471    0.0000 Br  0  0
   -0.8282   -9.3762    0.0000 O   0  0
   -3.0448  -12.9343    0.0000 C   0  0
   -3.5299  -13.6059    0.0000 C   0  0
   -3.0449  -14.2732    0.0000 C   0  0
   -2.2603  -14.0180    0.0000 C   0  0
   -2.2607  -13.1931    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
M  END

><pIC50 value against TTDS00265>
6.80687540164554

><pIC50 value against TTDR01142>
7.52287874528034

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -5.9223   -5.6291    0.0000 N   0  0
   -5.9234   -6.4565    0.0000 C   0  0
   -5.2086   -6.8694    0.0000 N   0  0
   -5.2104   -5.2164    0.0000 C   0  0
   -4.4950   -5.6255    0.0000 C   0  0
   -4.4948   -6.4565    0.0000 C   0  0
   -3.7043   -6.7124    0.0000 N   0  0
   -3.2160   -6.0406    0.0000 N   0  0
   -3.7047   -5.3685    0.0000 C   0  0
   -3.2946   -4.6553    0.0000 C   0  0
   -2.4685   -4.6551    0.0000 C   0  0
   -2.0575   -3.9406    0.0000 C   0  0
   -2.4714   -3.2260    0.0000 C   0  0
   -3.3007   -3.2303    0.0000 C   0  0
   -3.7080   -3.9453    0.0000 C   0  0
   -5.2129   -4.3914    0.0000 N   0  0
   -3.3038   -7.4336    0.0000 C   0  0
   -2.4789   -7.4474    0.0000 C   0  0
   -3.7281   -8.1411    0.0000 C   0  0
   -2.0612   -2.5102    0.0000 O   0  0
   -1.2325   -3.9394    0.0000 F   0  0
   -4.5329   -3.9491    0.0000 F   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 15 22  1  0
M  END

><pIC50 value against TTDS00265>
5.94692155651658

><pIC50 value against TTDR01142>
7.31875876262441

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.6806    0.6084    0.0000 N   0  0
   -5.6818   -0.2190    0.0000 C   0  0
   -4.9669   -0.6319    0.0000 N   0  0
   -4.9688    1.0211    0.0000 C   0  0
   -4.2534    0.6120    0.0000 C   0  0
   -4.2531   -0.2190    0.0000 C   0  0
   -3.4607   -0.4734    0.0000 N   0  0
   -2.9743    0.1969    0.0000 N   0  0
   -3.4631    0.8690    0.0000 C   0  0
   -3.0529    1.5822    0.0000 C   0  0
   -2.2268    1.5824    0.0000 C   0  0
   -3.0590    3.0072    0.0000 C   0  0
   -3.4663    2.2922    0.0000 C   0  0
   -4.9712    1.8461    0.0000 N   0  0
   -2.2310    3.0120    0.0000 C   0  0
   -1.8192    2.2958    0.0000 C   0  0
   -0.9950    2.2954    0.0000 N   0  0
   -0.5816    3.0104    0.0000 C   0  0
   -0.9984    3.7272    0.0000 C   0  0
   -1.8213    3.7241    0.0000 N   0  0
   -3.0392   -1.1827    0.0000 C   0  0
   -3.4428   -1.9022    0.0000 C   0  0
   -2.2143   -1.1723    0.0000 C   0  0
 11 16  1  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
M  END

><pIC50 value against TTDS00265>
6.19928292171762

><pIC50 value against TTDR01142>
6.89962945488244

$$$$

  CDK    9/16/09,9:41

 21 24  0  0  0  0  0  0  0  0999 V2000
    7.7667   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772   -1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962   -1.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1973   -2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9140   -2.7178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6301   -2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6250   -1.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9078   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792   -2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7655   -2.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0527   -2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0525   -3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710   -3.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808   -3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3471   -2.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443   -3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0572   -3.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7731   -3.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7716   -2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0541   -2.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031   -0.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
  4  5  2  0  0  0  0 
 11 12  2  0  0  0  0 
  3  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  2  1  2  0  0  0  0 
  6 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
  1 10  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  3  1  0  0  0  0 
  9  4  1  0  0  0  0 
 15 20  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 
 19 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
  8 21  2  0  0  0  0 
M  END

><pIC50 value against TTDS00265>
5.27572413039921

><pIC50 value against TTDR01142>
6.55284196865778

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    6.9611  -25.4541    0.0000 N   0  0
    6.9599  -26.2815    0.0000 C   0  0
    7.6747  -26.6944    0.0000 N   0  0
    7.6729  -25.0414    0.0000 C   0  0
    8.3883  -25.4505    0.0000 C   0  0
    8.3886  -26.2815    0.0000 C   0  0
    9.1791  -26.5374    0.0000 N   0  0
    9.6674  -25.8656    0.0000 N   0  0
    9.1786  -25.1935    0.0000 C   0  0
    9.5887  -24.4803    0.0000 C   0  0
   10.4149  -24.4801    0.0000 C   0  0
   10.8259  -23.7656    0.0000 C   0  0
   10.4119  -23.0510    0.0000 C   0  0
    9.5827  -23.0553    0.0000 C   0  0
    9.1754  -23.7703    0.0000 C   0  0
    7.6705  -24.2164    0.0000 N   0  0
   10.8221  -22.3352    0.0000 Cl  0  0
   11.6509  -23.7644    0.0000 O   0  0
    9.5796  -27.2586    0.0000 C   0  0
   10.4045  -27.2724    0.0000 C   0  0
   10.8026  -27.9941    0.0000 C   0  0
   11.6238  -28.0098    0.0000 C   0  0
   12.0521  -27.3042    0.0000 N   0  0
   11.6528  -26.5812    0.0000 C   0  0
   10.8254  -26.5637    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00265>
5.52287874528034

><pIC50 value against TTDR01142>
6.38933983691012

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.5277  -24.8916    0.0000 N   0  0
    6.5266  -25.7190    0.0000 C   0  0
    7.2414  -26.1319    0.0000 N   0  0
    7.2396  -24.4789    0.0000 C   0  0
    7.9550  -24.8880    0.0000 C   0  0
    7.9552  -25.7190    0.0000 C   0  0
    8.7457  -25.9756    0.0000 N   0  0
    9.2340  -25.3031    0.0000 N   0  0
    8.7453  -24.6310    0.0000 C   0  0
    9.1554  -23.9178    0.0000 C   0  0
    9.9815  -23.9176    0.0000 C   0  0
   10.3925  -23.2031    0.0000 C   0  0
    9.9786  -22.4885    0.0000 C   0  0
    9.1493  -22.4928    0.0000 C   0  0
    8.7420  -23.2078    0.0000 C   0  0
    7.2371  -23.6539    0.0000 N   0  0
   10.3888  -21.7727    0.0000 F   0  0
   11.2175  -23.2019    0.0000 O   0  0
    9.0003  -26.7643    0.0000 C   0  0  1  0  0  0
    8.5156  -27.4319    0.0000 C   0  0
    9.0007  -28.0992    0.0000 C   0  0
    9.7853  -27.8440    0.0000 N   0  0
    9.7850  -27.0191    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDS00265>
5.18708664335715

><pIC50 value against TTDR01142>
6.26520017041115

$$$$

  SciTegic12131016252D

 27 30  0  0  0  0            999 V2000
    7.2038   -5.6226    0.0000 N   0  0
    7.2026   -6.4495    0.0000 C   0  0
    7.9172   -6.8623    0.0000 N   0  0
    7.9153   -5.2100    0.0000 C   0  0
    8.6304   -5.6189    0.0000 C   0  0
    8.6307   -6.4496    0.0000 C   0  0
    9.4209   -6.7053    0.0000 N   0  0
    9.9090   -6.0339    0.0000 N   0  0
    9.4204   -5.3620    0.0000 C   0  0
    9.8304   -4.6492    0.0000 C   0  0
   10.6561   -4.6489    0.0000 C   0  0
   11.0670   -3.9348    0.0000 C   0  0
   10.6532   -3.2204    0.0000 C   0  0
    9.8243   -3.2247    0.0000 C   0  0
    9.4172   -3.9394    0.0000 C   0  0
    7.9129   -4.3853    0.0000 N   0  0
   11.8916   -3.9336    0.0000 O   0  0
   11.0632   -2.5049    0.0000 O   0  0
   11.8878   -2.5022    0.0000 C   0  0
   12.3050   -4.6471    0.0000 C   0  0
   12.2978   -1.7867    0.0000 C   0  0
    9.6760   -7.4879    0.0000 C   0  0
    9.1224   -8.1003    0.0000 C   0  0
    9.3746   -8.8817    0.0000 C   0  0
   10.1807   -9.0570    0.0000 C   0  0
   10.7343   -8.4446    0.0000 C   0  0
   10.4818   -7.6567    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 19 21  1  0
 22 23  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 22  1  0
M  END

><pIC50 value against TTDS00265>
6.21041928783557

><pIC50 value against TTDR01142>
5.60205999132796

$$$$

  SciTegic10241210162D

 23 26  0  0  0  0            999 V2000
    4.8813  -15.5223    0.0000 N   0  0
    4.8801  -16.3488    0.0000 C   0  0
    5.5942  -16.7613    0.0000 N   0  0
    5.5924  -15.1099    0.0000 C   0  0
    6.3071  -15.5186    0.0000 C   0  0
    6.3074  -16.3489    0.0000 C   0  0
    7.0971  -16.6053    0.0000 N   0  0
    7.5850  -15.9334    0.0000 N   0  0
    7.0967  -15.2619    0.0000 C   0  0
    5.5900  -14.2857    0.0000 N   0  0
    7.3520  -17.3890    0.0000 C   0  0
    6.8007  -18.0017    0.0000 C   0  0
    8.1582  -17.5601    0.0000 C   0  0
    7.3509  -14.4794    0.0000 C   0  0
    8.1584  -14.3089    0.0000 C   0  0
    8.4129  -13.5258    0.0000 C   0  0
    6.8005  -13.8705    0.0000 C   0  0
    7.0512  -13.0876    0.0000 C   0  0
    7.8587  -12.9129    0.0000 C   0  0
    7.9421  -12.0909    0.0000 N   0  0
    7.1860  -11.7575    0.0000 C   0  0
    6.6355  -12.3736    0.0000 C   0  0
    8.6543  -11.6761    0.0000 C   0  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
 16 19  2  0
  6  7  1  0
 18 17  2  0
 17 14  1  0
  9 14  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  5  6  1  0
 20 23  1  0
M  END

><pIC50 value against TTDS00265>
6.34008379993015

><pIC50 value against TTDR01142>
6.45717457304082

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   13.2060   -6.3121    0.0000 N   0  0
   13.2048   -7.1393    0.0000 C   0  0
   13.9197   -7.5522    0.0000 N   0  0
   13.9178   -5.8993    0.0000 C   0  0
   14.6331   -6.3084    0.0000 C   0  0
   14.6334   -7.1394    0.0000 C   0  0
   15.4258   -7.3938    0.0000 N   0  0
   15.9121   -6.7235    0.0000 N   0  0
   15.4234   -6.0514    0.0000 C   0  0
   15.8335   -5.3383    0.0000 C   0  0
   16.6596   -5.3380    0.0000 C   0  0
   15.8274   -3.9133    0.0000 C   0  0
   15.4202   -4.6283    0.0000 C   0  0
   13.9154   -5.0744    0.0000 N   0  0
   16.6554   -3.9086    0.0000 C   0  0
   17.0671   -4.6247    0.0000 C   0  0
   17.8913   -4.6251    0.0000 C   0  0
   18.3047   -3.9102    0.0000 C   0  0
   17.8879   -3.1934    0.0000 C   0  0
   17.0650   -3.1965    0.0000 N   0  0
   15.8472   -8.1030    0.0000 C   0  0
   15.4437   -8.8225    0.0000 C   0  0
   16.6721   -8.0927    0.0000 C   0  0
   18.2979   -2.4775    0.0000 N   0  0
   19.1228   -2.4747    0.0000 N   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00265>
6.10623823794206

><pIC50 value against TTDR01142>
6.50307035192679

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.5652  -24.9916    0.0000 N   0  0
   13.5641  -25.8190    0.0000 C   0  0
   14.2789  -26.2319    0.0000 N   0  0
   14.2771  -24.5789    0.0000 C   0  0
   14.9925  -24.9880    0.0000 C   0  0
   14.9927  -25.8190    0.0000 C   0  0
   15.7832  -26.0756    0.0000 N   0  0
   16.2715  -25.4031    0.0000 N   0  0
   15.7828  -24.7310    0.0000 C   0  0
   16.1929  -24.0178    0.0000 C   0  0
   17.0190  -24.0176    0.0000 C   0  0
   17.4300  -23.3031    0.0000 C   0  0
   17.0161  -22.5885    0.0000 C   0  0
   16.1868  -22.5928    0.0000 C   0  0
   15.7795  -23.3078    0.0000 C   0  0
   14.2746  -23.7539    0.0000 N   0  0
   18.2550  -23.3019    0.0000 O   0  0
   17.4322  -24.7317    0.0000 F   0  0
   16.0405  -26.8606    0.0000 C   0  0
   15.5558  -27.5282    0.0000 C   0  0
   16.0409  -28.1955    0.0000 C   0  0
   16.8255  -27.9403    0.0000 C   0  0
   16.8252  -27.1154    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 11 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00265>
6.15989390554324

><pIC50 value against TTDR01142>
6.73282827159699

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   15.3027  -12.2000    0.0000 N   0  0
   15.3016  -13.0273    0.0000 C   0  0
   16.0164  -13.4402    0.0000 N   0  0
   16.0146  -11.7872    0.0000 C   0  0
   16.7300  -12.1963    0.0000 C   0  0
   16.7302  -13.0274    0.0000 C   0  0
   17.5227  -13.2818    0.0000 N   0  0
   18.0090  -12.6115    0.0000 N   0  0
   17.5203  -11.9393    0.0000 C   0  0
   17.9304  -11.2262    0.0000 C   0  0
   18.7565  -11.2259    0.0000 C   0  0
   17.9243   -9.8011    0.0000 C   0  0
   17.5170  -10.5161    0.0000 C   0  0
   16.0121  -10.9622    0.0000 N   0  0
   18.7523   -9.7964    0.0000 C   0  0
   19.1641  -10.5125    0.0000 C   0  0
   19.9884  -10.5129    0.0000 C   0  0
   20.4017   -9.7980    0.0000 C   0  0
   19.9849   -9.0811    0.0000 C   0  0
   19.1620   -9.0842    0.0000 O   0  0
   17.9441  -13.9910    0.0000 C   0  0
   17.5406  -14.7106    0.0000 C   0  0
   20.4004  -11.2276    0.0000 O   0  0
   18.7690  -13.9807    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 17 23  2  0
 11 16  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00265>
5.88605664769316

><pIC50 value against TTDR01142>
6.58502665202918

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   -6.0194  -16.7625    0.0000 N   0  0
   -6.0182  -17.5898    0.0000 C   0  0
   -5.3003  -18.0027    0.0000 N   0  0
   -5.3021  -16.3497    0.0000 C   0  0
   -4.5867  -16.7588    0.0000 C   0  0
   -4.5864  -17.5899    0.0000 C   0  0
   -3.7959  -17.8457    0.0000 N   0  0
   -3.3076  -17.1740    0.0000 N   0  0
   -3.7964  -16.5018    0.0000 C   0  0
   -3.3863  -15.7887    0.0000 C   0  0
   -2.5601  -15.7884    0.0000 C   0  0
   -2.1491  -15.0740    0.0000 C   0  0
   -2.5631  -14.3593    0.0000 C   0  0
   -3.3923  -14.3636    0.0000 C   0  0
   -3.7996  -15.0786    0.0000 C   0  0
   -5.3045  -15.5247    0.0000 N   0  0
   -1.3241  -15.0728    0.0000 O   0  0
   -2.1529  -13.6435    0.0000 O   0  0
   -1.3279  -13.6408    0.0000 C   0  0
   -3.5390  -18.6299    0.0000 C   0  0
   -4.0236  -19.2976    0.0000 C   0  0
   -3.5384  -19.9648    0.0000 C   0  0
   -2.7538  -19.7095    0.0000 C   0  0
   -2.7543  -18.8845    0.0000 C   0  0
   -2.0861  -20.1941    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDS00265>
6.76955107862173

><pIC50 value against TTDR01142>
6.80966830182971

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.4306  -25.2291    0.0000 N   0  0
   -5.4318  -26.0565    0.0000 C   0  0
   -4.7169  -26.4694    0.0000 N   0  0
   -4.7187  -24.8164    0.0000 C   0  0
   -4.0034  -25.2255    0.0000 C   0  0
   -4.0031  -26.0565    0.0000 C   0  0
   -3.2126  -26.3131    0.0000 N   0  0
   -2.7243  -25.6406    0.0000 N   0  0
   -3.2131  -24.9685    0.0000 C   0  0
   -2.8029  -24.2553    0.0000 C   0  0
   -1.9768  -24.2551    0.0000 C   0  0
   -1.5658  -23.5406    0.0000 C   0  0
   -1.9797  -22.8260    0.0000 C   0  0
   -2.8090  -22.8303    0.0000 C   0  0
   -3.2163  -23.5453    0.0000 C   0  0
   -4.7212  -23.9914    0.0000 N   0  0
   -1.5696  -22.1102    0.0000 C   0  0
   -0.7408  -23.5394    0.0000 O   0  0
   -2.9575  -27.0977    0.0000 C   0  0
   -3.5094  -27.7109    0.0000 C   0  0
   -2.1505  -27.2690    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00265>
7.48148606012211

><pIC50 value against TTDR01142>
6.67366413907125

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
    8.1444    0.9084    0.0000 N   0  0
    8.1432    0.0810    0.0000 C   0  0
    8.8581   -0.3319    0.0000 N   0  0
    8.8562    1.3211    0.0000 C   0  0
    9.5716    0.9120    0.0000 C   0  0
    9.5719    0.0810    0.0000 C   0  0
   10.3631   -0.1739    0.0000 N   0  0
   10.8507    0.4969    0.0000 N   0  0
   10.3619    1.1690    0.0000 C   0  0
   10.7721    1.8822    0.0000 C   0  0
   11.5982    1.8824    0.0000 C   0  0
   12.0092    2.5969    0.0000 C   0  0
   11.5953    3.3115    0.0000 C   0  0
   10.7660    3.3072    0.0000 C   0  0
   10.3587    2.5922    0.0000 C   0  0
    8.8538    2.1461    0.0000 N   0  0
   10.7745   -0.8890    0.0000 C   0  0
   10.3610   -1.6029    0.0000 C   0  0
   11.5995   -0.8903    0.0000 C   0  0
   12.8342    2.5981    0.0000 S   0  0
   13.2478    1.8842    0.0000 N   0  0
   13.5458    3.0167    0.0000 O   0  0
   12.8292    3.4250    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 20 23  2  0
M  END

><pIC50 value against TTDS00265>
5.36653154442041

><pIC50 value against TTDR01142>
6.14691047014813

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.5902  -11.6583    0.0000 N   0  0
    0.5891  -12.4857    0.0000 C   0  0
    1.3039  -12.8985    0.0000 N   0  0
    1.3021  -11.2455    0.0000 C   0  0
    2.0175  -11.6547    0.0000 C   0  0
    2.0177  -12.4857    0.0000 C   0  0
    2.8082  -12.7415    0.0000 N   0  0
    3.2965  -12.0698    0.0000 N   0  0
    2.8078  -11.3977    0.0000 C   0  0
    3.2179  -10.6845    0.0000 C   0  0
    4.0440  -10.6842    0.0000 C   0  0
    4.4550   -9.9698    0.0000 C   0  0
    4.0411   -9.2552    0.0000 C   0  0
    3.2118   -9.2594    0.0000 C   0  0
    2.8045   -9.9744    0.0000 C   0  0
    1.2996  -10.4205    0.0000 N   0  0
    3.2087  -13.4628    0.0000 C   0  0
    4.0336  -13.4766    0.0000 C   0  0
    5.2800   -9.9686    0.0000 O   0  0
    4.4513   -8.5393    0.0000 O   0  0
    5.2762   -8.5366    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00265>
7.69897000433602

><pIC50 value against TTDR01142>
6.66958622665081

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   14.9527   -6.1458    0.0000 N   0  0
   14.9516   -6.9732    0.0000 C   0  0
   15.6664   -7.3860    0.0000 N   0  0
   15.6646   -5.7330    0.0000 C   0  0
   16.3800   -6.1422    0.0000 C   0  0
   16.3802   -6.9732    0.0000 C   0  0
   17.1707   -7.2290    0.0000 N   0  0
   17.6590   -6.5573    0.0000 N   0  0
   17.1703   -5.8852    0.0000 C   0  0
   17.5804   -5.1720    0.0000 C   0  0
   18.4065   -5.1717    0.0000 C   0  0
   18.8175   -4.4573    0.0000 C   0  0
   18.4036   -3.7427    0.0000 C   0  0
   17.5743   -3.7469    0.0000 C   0  0
   17.1670   -4.4619    0.0000 C   0  0
   15.6621   -4.9080    0.0000 N   0  0
   18.8138   -3.0268    0.0000 Cl  0  0
   19.6425   -4.4561    0.0000 O   0  0
   17.5712   -7.9503    0.0000 C   0  0
   18.3961   -7.9641    0.0000 C   0  0
   17.1469   -8.6578    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00265>
6.88605664769316

><pIC50 value against TTDR01142>
7.76955107862173

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    8.0027   -5.5500    0.0000 N   0  0
    8.0016   -6.3773    0.0000 C   0  0
    8.7164   -6.7902    0.0000 N   0  0
    8.7146   -5.1372    0.0000 C   0  0
    9.4300   -5.5463    0.0000 C   0  0
    9.4302   -6.3774    0.0000 C   0  0
   10.2215   -6.6323    0.0000 N   0  0
   10.7090   -5.9615    0.0000 N   0  0
   10.2203   -5.2893    0.0000 C   0  0
   10.6304   -4.5762    0.0000 C   0  0
   11.4565   -4.5759    0.0000 C   0  0
   11.8675   -3.8615    0.0000 C   0  0
   11.4536   -3.1468    0.0000 C   0  0
   10.6243   -3.1511    0.0000 C   0  0
   10.2170   -3.8661    0.0000 C   0  0
    8.7121   -4.3122    0.0000 N   0  0
   10.6329   -7.3474    0.0000 C   0  0
   10.2193   -8.0612    0.0000 C   0  0
   11.4579   -7.3486    0.0000 C   0  0
   11.8638   -2.4310    0.0000 C   0  0
   12.6887   -2.4283    0.0000 C   0  0
   13.5124   -2.4220    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  3  0
M  END

><pIC50 value against TTDS00265>
5.45593195564972

><pIC50 value against TTDR01142>
5.57186520597121

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   -5.8181   -5.4000    0.0000 N   0  0
   -5.8193   -6.2273    0.0000 C   0  0
   -5.1044   -6.6402    0.0000 N   0  0
   -5.1062   -4.9872    0.0000 C   0  0
   -4.3909   -5.3963    0.0000 C   0  0
   -4.3906   -6.2274    0.0000 C   0  0
   -3.6001   -6.4840    0.0000 N   0  0
   -3.1118   -5.8115    0.0000 N   0  0
   -3.6006   -5.1393    0.0000 C   0  0
   -3.1904   -4.4262    0.0000 C   0  0
   -2.3643   -4.4259    0.0000 C   0  0
   -1.9533   -3.7115    0.0000 C   0  0
   -2.3672   -2.9968    0.0000 C   0  0
   -3.1965   -3.0011    0.0000 C   0  0
   -3.6038   -3.7161    0.0000 C   0  0
   -5.1087   -4.1622    0.0000 N   0  0
   -3.3450   -7.2685    0.0000 C   0  0
   -3.8969   -7.8818    0.0000 C   0  0
   -2.5380   -7.4398    0.0000 C   0  0
   -1.9571   -2.2810    0.0000 Br  0  0
   -1.1283   -3.7103    0.0000 O   0  0
   -0.7168   -2.9952    0.0000 C   0  0
    0.1082   -2.9940    0.0000 O   0  0
    0.5196   -2.2789    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00265>
5.95860731484178

><pIC50 value against TTDR01142>
6.66154350639539

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   18.8361  -25.3250    0.0000 N   0  0
   18.8349  -26.1523    0.0000 C   0  0
   19.5497  -26.5652    0.0000 N   0  0
   19.5479  -24.9122    0.0000 C   0  0
   20.2633  -25.3213    0.0000 C   0  0
   20.2636  -26.1524    0.0000 C   0  0
   21.0548  -26.4073    0.0000 N   0  0
   21.5424  -25.7365    0.0000 N   0  0
   21.0536  -25.0643    0.0000 C   0  0
   19.5455  -24.0872    0.0000 N   0  0
   21.4662  -27.1224    0.0000 C   0  0
   21.0526  -27.8362    0.0000 C   0  0
   22.2912  -27.1236    0.0000 C   0  0
   21.3038  -24.2806    0.0000 C   0  0
   22.0883  -24.0254    0.0000 C   0  0
   22.0880  -23.2004    0.0000 C   0  0
   21.3033  -22.9457    0.0000 C   0  0
   20.8187  -23.6133    0.0000 S   0  0
   22.7553  -22.7152    0.0000 C   0  0
   21.0480  -22.1611    0.0000 C   0  0
   21.5998  -21.5478    0.0000 O   0  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
 14 15  2  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  9 14  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 20 21  2  0
M  END

><pIC50 value against TTDS00265>
6.02965312376991

><pIC50 value against TTDR01142>
6.73518217699046

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -5.9556  -12.2833    0.0000 N   0  0
   -5.9568  -13.1107    0.0000 C   0  0
   -5.2419  -13.5235    0.0000 N   0  0
   -5.2438  -11.8705    0.0000 C   0  0
   -4.5284  -12.2797    0.0000 C   0  0
   -4.5281  -13.1107    0.0000 C   0  0
   -3.7369  -13.3656    0.0000 N   0  0
   -3.2493  -12.6948    0.0000 N   0  0
   -3.7381  -12.0227    0.0000 C   0  0
   -3.3279  -11.3095    0.0000 C   0  0
   -2.5018  -11.3092    0.0000 C   0  0
   -2.0908  -10.5948    0.0000 C   0  0
   -2.5047   -9.8802    0.0000 C   0  0
   -3.3340   -9.8844    0.0000 C   0  0
   -3.7413  -10.5994    0.0000 C   0  0
   -5.2462  -11.0455    0.0000 N   0  0
   -1.2658  -10.5936    0.0000 O   0  0
   -0.8522  -11.3075    0.0000 C   0  0
   -3.3293  -14.0829    0.0000 C   0  0
   -3.7467  -14.7945    0.0000 C   0  0
   -2.5043  -14.0886    0.0000 C   0  0
   -2.0887  -12.0233    0.0000 O   0  0
   -2.5005  -12.7382    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 11 22  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDS00265>
5.25963731050576

><pIC50 value against TTDR01142>
5.64397414280688

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1444  -18.9625    0.0000 N   0  0
    0.1432  -19.7898    0.0000 C   0  0
    0.8581  -20.2027    0.0000 N   0  0
    0.8563  -18.5497    0.0000 C   0  0
    1.5716  -18.9588    0.0000 C   0  0
    1.5719  -19.7899    0.0000 C   0  0
    2.3624  -20.0457    0.0000 N   0  0
    2.8507  -19.3740    0.0000 N   0  0
    2.3619  -18.7018    0.0000 C   0  0
    2.7721  -17.9887    0.0000 C   0  0
    3.5982  -17.9884    0.0000 C   0  0
    4.0092  -17.2740    0.0000 C   0  0
    3.5953  -16.5593    0.0000 C   0  0
    2.7660  -16.5636    0.0000 C   0  0
    2.3587  -17.2786    0.0000 C   0  0
    0.8538  -17.7247    0.0000 N   0  0
    4.0054  -15.8435    0.0000 Cl  0  0
    4.8342  -17.2728    0.0000 O   0  0
    2.6193  -20.8299    0.0000 C   0  0  1  0  0  0
    2.1347  -21.4976    0.0000 C   0  0
    2.6200  -22.1648    0.0000 C   0  0
    3.4045  -21.9094    0.0000 O   0  0
    3.4040  -21.0845    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDS00265>
6.42365864979421

><pIC50 value against TTDR01142>
7.55284196865778

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   12.9402  -25.4416    0.0000 N   0  0
   12.9391  -26.2690    0.0000 C   0  0
   13.6539  -26.6819    0.0000 N   0  0
   13.6521  -25.0289    0.0000 C   0  0
   14.3675  -25.4380    0.0000 C   0  0
   14.3677  -26.2690    0.0000 C   0  0
   15.1590  -26.5239    0.0000 N   0  0
   15.6465  -25.8531    0.0000 N   0  0
   15.1578  -25.1810    0.0000 C   0  0
   13.6496  -24.2039    0.0000 N   0  0
   15.5704  -27.2390    0.0000 C   0  0
   15.1568  -27.9529    0.0000 C   0  0
   16.3954  -27.2403    0.0000 C   0  0
   15.4080  -24.3973    0.0000 C   0  0
   16.1925  -24.1420    0.0000 C   0  0
   16.1922  -23.3170    0.0000 C   0  0
   15.4074  -23.0623    0.0000 C   0  0
   14.9229  -23.7300    0.0000 O   0  0
   16.9057  -22.9030    0.0000 C   0  0
   16.9038  -22.0780    0.0000 O   0  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
 14 15  2  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  9 14  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  2  0
M  END

><pIC50 value against TTDS00265>
6.1157712303674

><pIC50 value against TTDR01142>
6.13253251214095

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1402  -17.0833    0.0000 N   0  0
    0.1391  -17.9107    0.0000 C   0  0
    0.8539  -18.3235    0.0000 N   0  0
    0.8521  -16.6705    0.0000 C   0  0
    1.5675  -17.0797    0.0000 C   0  0
    1.5677  -17.9107    0.0000 C   0  0
    2.3582  -18.1665    0.0000 N   0  0
    2.8465  -17.4948    0.0000 N   0  0
    2.3578  -16.8227    0.0000 C   0  0
    2.7679  -16.1095    0.0000 C   0  0
    3.5940  -16.1092    0.0000 C   0  0
    4.0050  -15.3948    0.0000 C   0  0
    3.5911  -14.6802    0.0000 C   0  0
    2.7618  -14.6844    0.0000 C   0  0
    2.3545  -15.3994    0.0000 C   0  0
    0.8496  -15.8455    0.0000 N   0  0
    4.8300  -15.3936    0.0000 O   0  0
    4.0013  -13.9643    0.0000 O   0  0
    4.8262  -13.9616    0.0000 C   0  0
    2.6130  -18.9495    0.0000 C   0  0
    2.2388  -19.6847    0.0000 C   0  0
    2.9741  -20.0589    0.0000 N   0  0
    3.3483  -19.3236    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00265>
5.29242982390206

><pIC50 value against TTDR01142>
6.16557929631847

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -6.2277    0.2125    0.0000 N   0  0
   -6.2266   -0.6148    0.0000 C   0  0
   -5.5086   -1.0277    0.0000 N   0  0
   -5.5104    0.6253    0.0000 C   0  0
   -4.7950    0.2162    0.0000 C   0  0
   -4.7948   -0.6149    0.0000 C   0  0
   -4.0043   -0.8707    0.0000 N   0  0
   -3.5160   -0.1990    0.0000 N   0  0
   -4.0047    0.4732    0.0000 C   0  0
   -3.5946    1.1863    0.0000 C   0  0
   -2.7685    1.1866    0.0000 C   0  0
   -2.3575    1.9010    0.0000 C   0  0
   -2.7714    2.6157    0.0000 C   0  0
   -3.6007    2.6114    0.0000 C   0  0
   -4.0080    1.8964    0.0000 C   0  0
   -5.5129    1.4503    0.0000 N   0  0
   -1.5325    1.9022    0.0000 O   0  0
   -3.6038   -1.5920    0.0000 C   0  0
   -2.7789   -1.6057    0.0000 C   0  0
   -4.0281   -2.2994    0.0000 C   0  0
   -2.3614    3.3353    0.0000 C   0  0
   -1.9513    4.0572    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
  4  1  1  0
  5  6  1  0
 21 22  3  0
 13 21  1  0
M  END

><pIC50 value against TTDS00265>
6.22475374025976

><pIC50 value against TTDR01142>
8.04575749056067

$$$$

  SciTegic12131016252D

 21 24  0  0  0  0            999 V2000
   16.1859   -0.0875    0.0000 N   0  0
   16.1847   -0.9150    0.0000 C   0  0
   16.8998   -1.3280    0.0000 N   0  0
   16.8980    0.3254    0.0000 C   0  0
   17.6134   -0.0838    0.0000 C   0  0
   17.6137   -0.9151    0.0000 C   0  0
   18.4057   -1.1699    0.0000 N   0  0
   18.8929   -0.4991    0.0000 N   0  0
   18.4039    0.1732    0.0000 C   0  0
   18.8142    0.8865    0.0000 C   0  0
   19.6405    0.8868    0.0000 C   0  0
   18.8081    2.3120    0.0000 C   0  0
   18.4007    1.5968    0.0000 C   0  0
   16.8955    1.1506    0.0000 N   0  0
   19.6376    2.3163    0.0000 C   0  0
   20.0482    1.6004    0.0000 C   0  0
   20.8716    1.5991    0.0000 C   0  0
   21.2853    2.3129    0.0000 C   0  0
   20.8696    3.0295    0.0000 C   0  0
   20.0476    3.0272    0.0000 N   0  0
   18.8063   -1.8914    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00265>
5.52287874528034

><pIC50 value against TTDR01142>
7.44369749923271

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   15.1819  -11.7166    0.0000 N   0  0
   15.1807  -12.5440    0.0000 C   0  0
   15.8956  -12.9569    0.0000 N   0  0
   15.8938  -11.3039    0.0000 C   0  0
   16.6091  -11.7130    0.0000 C   0  0
   16.6094  -12.5440    0.0000 C   0  0
   17.4006  -12.7990    0.0000 N   0  0
   17.8882  -12.1281    0.0000 N   0  0
   17.3994  -11.4560    0.0000 C   0  0
   17.8096  -10.7428    0.0000 C   0  0
   18.6357  -10.7426    0.0000 C   0  0
   19.0467  -10.0281    0.0000 N   0  0
   18.6328   -9.3135    0.0000 C   0  0
   17.8035   -9.3178    0.0000 N   0  0
   17.3962  -10.0328    0.0000 C   0  0
   15.8913  -10.4789    0.0000 N   0  0
   17.8082  -13.5162    0.0000 C   0  0
   17.3908  -14.2279    0.0000 C   0  0
   18.6332  -13.5219    0.0000 C   0  0
   19.0488  -11.4567    0.0000 O   0  0
   18.6370  -12.1715    0.0000 C   0  0
   19.0429   -8.5977    0.0000 O   0  0
   19.8679   -8.5950    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 11 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 13 22  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDS00265>
6.19722627470802

><pIC50 value against TTDR01142>
6.10292299679058

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    7.2236  -18.6125    0.0000 N   0  0
    7.2224  -19.4398    0.0000 C   0  0
    7.9372  -19.8527    0.0000 N   0  0
    7.9354  -18.1997    0.0000 C   0  0
    8.6508  -18.6088    0.0000 C   0  0
    8.6511  -19.4399    0.0000 C   0  0
    9.4435  -19.6943    0.0000 N   0  0
    9.9299  -19.0240    0.0000 N   0  0
    9.4411  -18.3518    0.0000 C   0  0
    9.8512  -17.6387    0.0000 C   0  0
   10.6774  -17.6384    0.0000 C   0  0
    9.8452  -16.2136    0.0000 C   0  0
    9.4379  -16.9286    0.0000 C   0  0
    7.9330  -17.3747    0.0000 N   0  0
   10.6732  -16.2089    0.0000 C   0  0
   11.0850  -16.9250    0.0000 C   0  0
   11.9092  -16.9254    0.0000 C   0  0
   12.3226  -16.2105    0.0000 N   0  0
   11.9057  -15.4936    0.0000 C   0  0
   11.0829  -15.4967    0.0000 C   0  0
    9.8649  -20.4035    0.0000 C   0  0
    9.4614  -21.1231    0.0000 C   0  0
   10.6899  -20.3932    0.0000 C   0  0
 11 16  1  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
M  END

><pIC50 value against TTDS00265>
5.82390874094432

><pIC50 value against TTDR01142>
7.30980391997149

$$$$

  SciTegic02131210002D

 34 38  0  0  0  0            999 V2000
   15.7967   -0.3461    0.0000 O   0  0
   16.3846    0.2377    0.0000 S   0  0
   15.5851    0.4550    0.0000 O   0  0
   16.3916   -1.4137    0.0000 C   0  0
   16.3905   -2.2417    0.0000 N   0  0
   17.1059   -2.6549    0.0000 C   0  0
   17.8229   -2.2413    0.0000 C   0  0
   17.8201   -1.4100    0.0000 C   0  0
   17.1041   -1.0005    0.0000 C   0  0
   17.1016   -0.1748    0.0000 N   0  0
   15.6765   -1.0009    0.0000 Cl  0  0
   18.5351   -2.6522    0.0000 C   0  0
   18.5351   -3.4790    0.0000 C   0  0
   19.2499   -3.8907    0.0000 C   0  0
   19.2459   -2.2388    0.0000 C   0  0
   19.9613   -2.6438    0.0000 C   0  0
   19.9639   -3.4783    0.0000 C   0  0
   20.6867   -3.8915    0.0000 N   0  0
   21.4074   -3.4713    0.0000 C   0  0
   21.4008   -2.6337    0.0000 C   0  0
   20.6774   -2.2243    0.0000 N   0  0
   16.3828    1.0616    0.0000 C   0  0
   17.0986    1.4717    0.0000 C   0  0
   17.0965    2.2967    0.0000 C   0  0
   16.3795    2.7083    0.0000 C   0  0
   15.6633    2.2888    0.0000 C   0  0
   15.6690    1.4652    0.0000 C   0  0
   16.3760    3.5339    0.0000 F   0  0
   22.1124   -2.2150    0.0000 N   0  0
   22.8291   -2.6257    0.0000 C   0  0
   23.5386   -2.2106    0.0000 C   0  0
   23.5360   -1.3845    0.0000 O   0  0
   22.8177   -0.9753    0.0000 C   0  0
   22.1020   -1.3923    0.0000 C   0  0
 16 17  1  0
  9  4  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  9 10  1  0
 19 20  1  0
  5  6  1  0
 20 21  2  0
 21 16  1  0
 10  2  1  0
  4 11  1  0
  2 22  1  0
 22 23  2  0
  6  7  2  0
 23 24  1  0
 12 13  2  0
 24 25  2  0
  2  1  2  0
 25 26  1  0
 13 14  1  0
 26 27  2  0
 27 22  1  0
 14 17  2  0
 25 28  1  0
  7  8  1  0
 20 29  1  0
 29 30  1  0
 16 15  2  0
 15 12  1  0
  7 12  1  0
  4  5  2  0
  8  9  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDS00265>
8.30102999566398

><pIC50 value against TTDR01142>
8.46852108295774

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.6694   -5.3125    0.0000 N   0  0
    0.6682   -6.1398    0.0000 C   0  0
    1.3831   -6.5527    0.0000 N   0  0
    1.3812   -4.8997    0.0000 C   0  0
    2.0966   -5.3088    0.0000 C   0  0
    2.0969   -6.1399    0.0000 C   0  0
    2.8874   -6.3957    0.0000 N   0  0
    3.3757   -5.7240    0.0000 N   0  0
    2.8869   -5.0518    0.0000 C   0  0
    3.2971   -4.3387    0.0000 C   0  0
    4.1232   -4.3384    0.0000 C   0  0
    4.5342   -3.6240    0.0000 C   0  0
    4.1203   -2.9093    0.0000 C   0  0
    3.2910   -2.9136    0.0000 C   0  0
    2.8837   -3.6286    0.0000 C   0  0
    1.3788   -4.0747    0.0000 N   0  0
    3.2879   -7.1170    0.0000 C   0  0
    4.1128   -7.1307    0.0000 C   0  0
    2.8635   -7.8244    0.0000 C   0  0
    5.3592   -3.6228    0.0000 O   0  0
    5.7728   -4.3366    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00265>
5.09691001300806

><pIC50 value against TTDR01142>
5.89962945488244

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    3.5157  -15.5730    0.0000 N   0  0
    3.5146  -16.4005    0.0000 C   0  0
    4.2295  -16.8134    0.0000 N   0  0
    4.2277  -15.1602    0.0000 C   0  0
    4.9432  -15.5694    0.0000 C   0  0
    4.9434  -16.4005    0.0000 C   0  0
    5.7340  -16.6572    0.0000 N   0  0
    6.2224  -15.9846    0.0000 N   0  0
    5.7336  -15.3124    0.0000 C   0  0
    6.1467  -17.3709    0.0000 C   0  0
    5.7341  -18.0855    0.0000 C   0  0
    6.9718  -17.3708    0.0000 C   0  0
    4.2252  -14.3351    0.0000 N   0  0
    5.9839  -14.5285    0.0000 C   0  0
    6.7685  -14.2732    0.0000 N   0  0
    5.4987  -13.8611    0.0000 C   0  0
    5.9833  -13.1934    0.0000 C   0  0
    6.7652  -13.4504    0.0000 C   0  0
    7.3766  -12.9023    0.0000 C   0  0
    7.2074  -12.0971    0.0000 C   0  0
    6.4213  -11.8430    0.0000 C   0  0
    5.8132  -12.3928    0.0000 C   0  0
    6.2484  -11.0362    0.0000 O   0  0
 10 11  1  0
 10 12  1  0
  2  3  1  0
  4 13  1  0
 14 15  1  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
 15 18  1  0
 17 16  1  0
 16 14  2  0
  9 14  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  7 10  1  0
 21 22  2  0
 22 17  1  0
  5  6  1  0
 21 23  1  0
M  END

><pIC50 value against TTDS00265>
8.09691001300806

><pIC50 value against TTDR01142>
6.38721614328026

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -5.8639  -24.1958    0.0000 N   0  0
   -5.8651  -25.0232    0.0000 C   0  0
   -5.1503  -25.4360    0.0000 N   0  0
   -5.1521  -23.7830    0.0000 C   0  0
   -4.4367  -24.1922    0.0000 C   0  0
   -4.4364  -25.0232    0.0000 C   0  0
   -3.6459  -25.2790    0.0000 N   0  0
   -3.1576  -24.6073    0.0000 N   0  0
   -3.6464  -23.9352    0.0000 C   0  0
   -3.2363  -23.2220    0.0000 C   0  0
   -2.4101  -23.2217    0.0000 C   0  0
   -1.9991  -22.5073    0.0000 C   0  0
   -2.4131  -21.7927    0.0000 C   0  0
   -3.2423  -21.7969    0.0000 C   0  0
   -3.6496  -22.5119    0.0000 C   0  0
   -5.1545  -22.9580    0.0000 N   0  0
   -3.2454  -26.0003    0.0000 C   0  0
   -2.4205  -26.0141    0.0000 C   0  0
   -1.1741  -22.5061    0.0000 O   0  0
   -2.0029  -21.0768    0.0000 O   0  0
   -1.1779  -21.0741    0.0000 C   0  0
   -3.6698  -26.7078    0.0000 C   0  0
   -0.7606  -23.2200    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 17 22  1  0
 10 11  2  0
 19 23  1  0
M  END

><pIC50 value against TTDS00265>
5.50863830616573

><pIC50 value against TTDR01142>
6.35753547975788

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -5.4219  -24.8340    0.0000 N   0  0
   -5.4231  -25.6620    0.0000 C   0  0
   -4.7077  -26.0752    0.0000 N   0  0
   -4.7095  -24.4211    0.0000 C   0  0
   -3.9937  -24.8304    0.0000 C   0  0
   -3.9934  -25.6620    0.0000 C   0  0
   -3.2004  -25.9166    0.0000 N   0  0
   -2.7137  -25.2458    0.0000 N   0  0
   -3.2028  -24.5733    0.0000 C   0  0
   -2.7924  -23.8596    0.0000 C   0  0
   -1.9657  -23.8594    0.0000 C   0  0
   -2.7985  -22.4336    0.0000 C   0  0
   -3.2061  -23.1491    0.0000 C   0  0
   -4.7120  -23.5955    0.0000 N   0  0
   -2.7787  -26.6264    0.0000 C   0  0
   -3.1825  -27.3464    0.0000 C   0  0
   -1.9532  -26.6160    0.0000 C   0  0
   -1.9684  -22.4303    0.0000 N   0  0
   -1.5578  -23.1455    0.0000 C   0  0
   -0.7506  -22.9759    0.0000 N   0  0
   -0.6625  -22.1559    0.0000 C   0  0
   -1.4151  -21.8187    0.0000 C   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

><pIC50 value against TTDS00265>
5.11918640771921

><pIC50 value against TTDR01142>
6.65364702554936

$$$$

  SciTegic12131016252D

 18 20  0  0  0  0            999 V2000
    8.0236  -19.4291    0.0000 N   0  0
    8.0224  -20.2565    0.0000 C   0  0
    8.7372  -20.6694    0.0000 N   0  0
    8.7354  -19.0164    0.0000 C   0  0
    9.4508  -19.4255    0.0000 C   0  0
    9.4511  -20.2565    0.0000 C   0  0
   10.2415  -20.5131    0.0000 N   0  0
   10.7299  -19.8406    0.0000 N   0  0
   10.2411  -19.1685    0.0000 C   0  0
   10.6512  -18.4553    0.0000 C   0  0
   11.4774  -18.4551    0.0000 C   0  0
   11.8884  -17.7406    0.0000 C   0  0
   11.4744  -17.0260    0.0000 C   0  0
   10.6452  -17.0303    0.0000 C   0  0
   10.2379  -17.7453    0.0000 C   0  0
    8.7330  -18.1914    0.0000 N   0  0
   11.8846  -16.3102    0.0000 C   0  0
   12.7134  -17.7394    0.0000 O   0  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
M  END

><pIC50 value against TTDS00265>
5.39794000867204

><pIC50 value against TTDR01142>
6.32057210338788

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.5027    0.5459    0.0000 N   0  0
    0.5016   -0.2815    0.0000 C   0  0
    1.2164   -0.6944    0.0000 N   0  0
    1.2146    0.9586    0.0000 C   0  0
    1.9300    0.5495    0.0000 C   0  0
    1.9302   -0.2815    0.0000 C   0  0
    2.7227   -0.5359    0.0000 N   0  0
    3.2090    0.1344    0.0000 N   0  0
    2.7203    0.8065    0.0000 C   0  0
    3.1304    1.5197    0.0000 C   0  0
    3.9565    1.5199    0.0000 C   0  0
    3.1243    2.9447    0.0000 N   0  0
    2.7170    2.2297    0.0000 C   0  0
    1.2121    1.7836    0.0000 N   0  0
    3.9523    2.9495    0.0000 C   0  0
    4.3641    2.2333    0.0000 C   0  0
    5.1884    2.2329    0.0000 N   0  0
    5.6017    2.9479    0.0000 C   0  0
    5.1849    3.6647    0.0000 C   0  0
    4.3620    3.6616    0.0000 N   0  0
    3.1441   -1.2452    0.0000 C   0  0
    2.7406   -1.9647    0.0000 C   0  0
    3.9690   -1.2348    0.0000 C   0  0
 11 16  1  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
M  END

><pIC50 value against TTDS00265>
5.16749108729376

><pIC50 value against TTDR01142>
5.09151498112135

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   12.1319   -6.7416    0.0000 N   0  0
   12.1307   -7.5690    0.0000 C   0  0
   12.8456   -7.9819    0.0000 N   0  0
   12.8438   -6.3289    0.0000 C   0  0
   13.5591   -6.7380    0.0000 C   0  0
   13.5594   -7.5690    0.0000 C   0  0
   14.3518   -7.8234    0.0000 N   0  0
   14.8382   -7.1531    0.0000 N   0  0
   14.3494   -6.4810    0.0000 C   0  0
   14.7596   -5.7678    0.0000 C   0  0
   15.5857   -5.7676    0.0000 C   0  0
   14.7535   -4.3428    0.0000 C   0  0
   14.3462   -5.0578    0.0000 C   0  0
   12.8413   -5.5039    0.0000 N   0  0
   14.7733   -8.5327    0.0000 C   0  0
   14.3697   -9.2522    0.0000 C   0  0
   15.5982   -8.5223    0.0000 C   0  0
   15.5830   -4.3395    0.0000 C   0  0
   15.9933   -5.0542    0.0000 C   0  0
   16.7999   -4.8848    0.0000 N   0  0
   16.8880   -4.0653    0.0000 C   0  0
   16.1369   -3.7274    0.0000 N   0  0
   17.6038   -3.6551    0.0000 O   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 10 11  2  0
 21 23  2  0
M  END

><pIC50 value against TTDS00265>
5.44369749923271

><pIC50 value against TTDR01142>
6.73048705578208

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    2.3234  -12.8365    0.0000 N   0  0
    2.3222  -13.6637    0.0000 C   0  0
    3.0370  -14.0766    0.0000 N   0  0
    3.0352  -12.4237    0.0000 C   0  0
    3.7505  -12.8328    0.0000 C   0  0
    3.7508  -13.6638    0.0000 C   0  0
    4.5431  -13.9182    0.0000 N   0  0
    5.0295  -13.2480    0.0000 N   0  0
    4.5407  -12.5758    0.0000 C   0  0
    4.9508  -11.8628    0.0000 C   0  0
    5.7769  -11.8625    0.0000 C   0  0
    4.9448  -10.4378    0.0000 C   0  0
    4.5375  -11.1527    0.0000 C   0  0
    3.0328  -11.5988    0.0000 N   0  0
    5.7728  -10.4331    0.0000 C   0  0
    6.1845  -11.1491    0.0000 C   0  0
    7.0087  -11.1495    0.0000 C   0  0
    7.4220  -10.4347    0.0000 C   0  0
    7.0052   -9.7178    0.0000 C   0  0
    6.1824   -9.7209    0.0000 N   0  0
    4.9645  -14.6274    0.0000 C   0  0
    4.5610  -15.3469    0.0000 C   0  0
    7.4207  -11.8642    0.0000 N   0  0
    5.7894  -14.6171    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 17 23  1  0
 11 16  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00265>
5

><pIC50 value against TTDR01142>
5.69897000433602

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   15.4527  -18.0125    0.0000 N   0  0
   15.4516  -18.8398    0.0000 C   0  0
   16.1664  -19.2527    0.0000 N   0  0
   16.1646  -17.5997    0.0000 C   0  0
   16.8800  -18.0088    0.0000 C   0  0
   16.8802  -18.8399    0.0000 C   0  0
   17.6715  -19.0948    0.0000 N   0  0
   18.1590  -18.4240    0.0000 N   0  0
   17.6703  -17.7518    0.0000 C   0  0
   18.0804  -17.0387    0.0000 C   0  0
   18.9065  -17.0384    0.0000 C   0  0
   19.3175  -16.3240    0.0000 C   0  0
   18.9036  -15.6093    0.0000 C   0  0
   18.0743  -15.6136    0.0000 C   0  0
   17.6670  -16.3286    0.0000 C   0  0
   16.1621  -16.7747    0.0000 N   0  0
   18.0829  -19.8099    0.0000 C   0  0
   17.6693  -20.5237    0.0000 C   0  0
   18.9079  -19.8111    0.0000 C   0  0
   19.3138  -14.8935    0.0000 C   0  0
   18.8989  -14.1804    0.0000 O   0  0
   20.1425  -16.3228    0.0000 F   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 12 22  1  0
M  END

><pIC50 value against TTDS00265>
5.61978875828839

><pIC50 value against TTDR01142>
6.66554624884907

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.6745   -7.7421    0.0000 N   0  0
   13.6733   -8.5696    0.0000 C   0  0
   14.3882   -8.9825    0.0000 N   0  0
   14.3864   -7.3294    0.0000 C   0  0
   15.1018   -7.7385    0.0000 C   0  0
   15.1021   -8.5696    0.0000 C   0  0
   15.8946   -8.8240    0.0000 N   0  0
   16.3810   -8.1537    0.0000 N   0  0
   15.8922   -7.4815    0.0000 C   0  0
   16.3023   -6.7683    0.0000 C   0  0
   17.1286   -6.7681    0.0000 C   0  0
   16.2963   -5.3432    0.0000 C   0  0
   15.8890   -6.0582    0.0000 C   0  0
   14.3840   -6.5044    0.0000 N   0  0
   17.1258   -5.3399    0.0000 C   0  0
   17.5362   -6.0546    0.0000 C   0  0
   18.3428   -5.8852    0.0000 N   0  0
   18.4310   -5.0657    0.0000 N   0  0
   17.6788   -4.7287    0.0000 C   0  0
   16.1542   -9.6103    0.0000 C   0  0
   15.6707  -10.2787    0.0000 C   0  0
   16.1570  -10.9452    0.0000 C   0  0
   16.9412  -10.6885    0.0000 C   0  0
   16.9394   -9.8636    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00265>
6.22475374025976

><pIC50 value against TTDR01142>
6.95860731484177

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   -1.5566   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    1.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -2.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  2  5  1  0  0  0  0
  7  3  1  0  0  0  0
  4 15  1  0  0  0  0
 22  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 14 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 22 13  1  0  0  0  0
 13 23  2  0  0  0  0
 16 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 17  1  0  0  0  0
 21 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END

><pIC50 value against TTDS00265>
5.60205999132796

><pIC50 value against TTDR01142>
5.92081875395237

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   24.1197    9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5677    9.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7607    9.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227    8.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3377    7.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073    8.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    8.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0362    8.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0362    7.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    6.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    6.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073    7.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227    7.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5677    6.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1197    5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7607    6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5058    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0578    4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8648    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4168    4.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
 13  5  2  0  0  0  0
  6  7  1  0  0  0  0
 12  6  2  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00265>
5.67778070526608

><pIC50 value against TTDR01142>
6.72124639904717

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   -6.0652   -6.2208    0.0000 N   0  0
   -6.0641   -7.0482    0.0000 C   0  0
   -5.3461   -7.4610    0.0000 N   0  0
   -5.3479   -5.8080    0.0000 C   0  0
   -4.6325   -6.2172    0.0000 C   0  0
   -4.6323   -7.0482    0.0000 C   0  0
   -3.8418   -7.3040    0.0000 N   0  0
   -3.3535   -6.6323    0.0000 N   0  0
   -3.8422   -5.9602    0.0000 C   0  0
   -3.4321   -5.2470    0.0000 C   0  0
   -2.6060   -5.2467    0.0000 C   0  0
   -2.1950   -4.5323    0.0000 C   0  0
   -2.6089   -3.8177    0.0000 C   0  0
   -3.4382   -3.8219    0.0000 C   0  0
   -3.8455   -4.5369    0.0000 C   0  0
   -5.3504   -4.9830    0.0000 N   0  0
   -1.3700   -4.5311    0.0000 O   0  0
   -2.1987   -3.1018    0.0000 O   0  0
   -1.3738   -3.0991    0.0000 C   0  0
   -0.9564   -5.2450    0.0000 C   0  0
   -3.4324   -8.0198    0.0000 C   0  0
   -2.6074   -8.0242    0.0000 C   0  0
   -0.9636   -2.3833    0.0000 C   0  0
   -2.1987   -8.7409    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 19 23  1  0
 22 24  2  0
M  END

><pIC50 value against TTDS00265>
5.31875876262441

><pIC50 value against TTDR01142>
6.25492520841794

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.6069  -24.7333    0.0000 N   0  0
   13.6057  -25.5607    0.0000 C   0  0
   14.3206  -25.9735    0.0000 N   0  0
   14.3188  -24.3205    0.0000 C   0  0
   15.0341  -24.7297    0.0000 C   0  0
   15.0344  -25.5607    0.0000 C   0  0
   15.8249  -25.8173    0.0000 N   0  0
   16.3132  -25.1448    0.0000 N   0  0
   15.8244  -24.4727    0.0000 C   0  0
   16.2346  -23.7595    0.0000 C   0  0
   17.0607  -23.7592    0.0000 C   0  0
   17.4717  -23.0448    0.0000 C   0  0
   17.0578  -22.3302    0.0000 C   0  0
   16.2285  -22.3344    0.0000 C   0  0
   15.8212  -23.0494    0.0000 C   0  0
   14.3163  -23.4955    0.0000 N   0  0
   17.4679  -21.6143    0.0000 F   0  0
   18.2967  -23.0436    0.0000 O   0  0
   16.0795  -26.6060    0.0000 C   0  0  2  0  0  0
   15.5948  -27.2736    0.0000 C   0  0
   16.0799  -27.9409    0.0000 C   0  0
   16.8645  -27.6857    0.0000 N   0  0
   16.8641  -26.8607    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00265>
5.30102999566398

><pIC50 value against TTDR01142>
6.21467016498923

$$$$

  Mrv0541 04051115152D          

 24 28  0  0  0  0            999 V2000
    2.0359    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.9311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864    0.7595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1128    0.0451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -1.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7538   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -1.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  5  1  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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 15  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 24 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 18 22  2  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
M  END

><pIC50 value against TTDS00265>
8

><pIC50 value against TTDR01142>
7.22184874961636

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
   13.8319  -19.2708    0.0000 N   0  0
   13.8307  -20.0982    0.0000 C   0  0
   14.5456  -20.5110    0.0000 N   0  0
   14.5438  -18.8580    0.0000 C   0  0
   15.2591  -19.2672    0.0000 C   0  0
   15.2594  -20.0982    0.0000 C   0  0
   16.0499  -20.3548    0.0000 N   0  0
   16.5382  -19.6823    0.0000 N   0  0
   16.0494  -19.0102    0.0000 C   0  0
   16.4596  -18.2970    0.0000 C   0  0
   17.2857  -18.2967    0.0000 C   0  0
   17.6967  -17.5823    0.0000 C   0  0
   17.2828  -16.8677    0.0000 C   0  0
   16.4535  -16.8719    0.0000 C   0  0
   16.0462  -17.5869    0.0000 C   0  0
   14.5413  -18.0330    0.0000 N   0  0
   17.6929  -16.1518    0.0000 C   0  0
   18.5217  -17.5811    0.0000 O   0  0
   16.3050  -21.1394    0.0000 C   0  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
M  END

><pIC50 value against TTDS00265>
6.06499684854635

><pIC50 value against TTDR01142>
6.7619538968712

$$$$

          11280715422D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    0.7125   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250    0.2750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.4333    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4333   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500    1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1458   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    0.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4167    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292    1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8500    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5625   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1500    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  7  1  0     0  0
 11  6  2  0     0  0
 12 17  1  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15 10  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18  8  1  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 12 15  1  0     0  0
  5  2  2  0     0  0
 14 13  1  0     0  0
 22 19  2  0     0  0
M  END

><pIC50 value against TTDS00265>
5.31875876262441

><pIC50 value against TTDR01142>
6.72124639904717

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.1139  -18.8000    0.0000 N   0  0
   -5.1151  -19.6273    0.0000 C   0  0
   -4.4003  -20.0402    0.0000 N   0  0
   -4.4021  -18.3872    0.0000 C   0  0
   -3.6867  -18.7963    0.0000 C   0  0
   -3.6864  -19.6274    0.0000 C   0  0
   -2.8960  -19.8840    0.0000 N   0  0
   -2.4076  -19.2115    0.0000 N   0  0
   -2.8964  -18.5393    0.0000 C   0  0
   -2.4863  -17.8262    0.0000 C   0  0
   -1.6601  -17.8259    0.0000 C   0  0
   -1.2491  -17.1115    0.0000 C   0  0
   -1.6631  -16.3968    0.0000 C   0  0
   -2.4923  -16.4011    0.0000 C   0  0
   -2.8996  -17.1161    0.0000 C   0  0
   -4.4045  -17.5622    0.0000 N   0  0
   -1.2529  -15.6810    0.0000 O   0  0
   -2.6408  -20.6685    0.0000 C   0  0
   -3.1927  -21.2818    0.0000 C   0  0
   -1.8338  -20.8398    0.0000 C   0  0
   -1.2470  -18.5400    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
  4  1  1  0
 11 21  1  0
M  END

><pIC50 value against TTDS00265>
5.67778070526608

><pIC50 value against TTDR01142>
6.72124639904717

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    6.7986  -18.4458    0.0000 N   0  0
    6.7974  -19.2732    0.0000 C   0  0
    7.5122  -19.6860    0.0000 N   0  0
    7.5104  -18.0330    0.0000 C   0  0
    8.2258  -18.4422    0.0000 C   0  0
    8.2261  -19.2732    0.0000 C   0  0
    9.0173  -19.5281    0.0000 N   0  0
    9.5049  -18.8573    0.0000 N   0  0
    9.0161  -18.1852    0.0000 C   0  0
    9.4262  -17.4720    0.0000 C   0  0
   10.2524  -17.4717    0.0000 C   0  0
   10.6634  -16.7573    0.0000 C   0  0
   10.2494  -16.0427    0.0000 C   0  0
    9.4202  -16.0469    0.0000 C   0  0
    9.0129  -16.7619    0.0000 C   0  0
    7.5080  -17.2080    0.0000 N   0  0
    9.4287  -20.2432    0.0000 C   0  0
    9.0151  -20.9570    0.0000 C   0  0
   10.2537  -20.2445    0.0000 C   0  0
   10.6596  -15.3268    0.0000 N   0  0
   11.4884  -16.7561    0.0000 O   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
M  END

><pIC50 value against TTDS00265>
5.44369749923271

><pIC50 value against TTDR01142>
6.1444808443322

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    1.9069    0.5417    0.0000 N   0  0
    1.9057   -0.2857    0.0000 C   0  0
    2.6206   -0.6985    0.0000 N   0  0
    2.6188    0.9545    0.0000 C   0  0
    3.3341    0.5453    0.0000 C   0  0
    3.3344   -0.2857    0.0000 C   0  0
    4.1256   -0.5406    0.0000 N   0  0
    4.6132    0.1302    0.0000 N   0  0
    4.1244    0.8023    0.0000 C   0  0
    4.5346    1.5155    0.0000 C   0  0
    5.3607    1.5158    0.0000 C   0  0
    5.7717    2.2302    0.0000 C   0  0
    5.3578    2.9448    0.0000 C   0  0
    4.5285    2.9406    0.0000 C   0  0
    4.1212    2.2256    0.0000 C   0  0
    2.6163    1.7795    0.0000 N   0  0
    4.5370   -1.2557    0.0000 C   0  0
    4.1235   -1.9695    0.0000 C   0  0
    5.3620   -1.2570    0.0000 C   0  0
    5.7679    3.6607    0.0000 N   0  0
    6.5929    3.6634    0.0000 S   0  0
    7.0031    4.3792    0.0000 C   0  0
    6.8042    2.8708    0.0000 O   0  0
    7.3875    3.4542    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
 21 24  2  0
M  END

><pIC50 value against TTDS00265>
5.42021640338319

><pIC50 value against TTDR01142>
6.00921730819686

$$$$

  SciTegic12131016252D

 26 29  0  0  0  0            999 V2000
    0.8694   -6.0375    0.0000 N   0  0
    0.8682   -6.8648    0.0000 C   0  0
    1.5831   -7.2777    0.0000 N   0  0
    1.5812   -5.6247    0.0000 C   0  0
    2.2966   -6.0338    0.0000 C   0  0
    2.2969   -6.8649    0.0000 C   0  0
    3.0874   -7.1207    0.0000 N   0  0
    3.5757   -6.4490    0.0000 N   0  0
    3.0869   -5.7768    0.0000 C   0  0
    3.4971   -5.0637    0.0000 C   0  0
    4.3232   -5.0634    0.0000 C   0  0
    4.7342   -4.3490    0.0000 C   0  0
    4.3203   -3.6343    0.0000 C   0  0
    3.4910   -3.6386    0.0000 C   0  0
    3.0837   -4.3536    0.0000 C   0  0
    1.5788   -4.7997    0.0000 N   0  0
    5.5592   -4.3478    0.0000 O   0  0
    4.7304   -2.9185    0.0000 O   0  0
    5.5554   -2.9158    0.0000 C   0  0
    5.9728   -5.0616    0.0000 C   0  0
    5.9656   -2.2000    0.0000 C   0  0
    3.3443   -7.9049    0.0000 C   0  0
    2.8597   -8.5726    0.0000 C   0  0
    3.3450   -9.2398    0.0000 C   0  0
    4.1295   -8.9845    0.0000 C   0  0
    4.1290   -8.1595    0.0000 C   0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 19 21  1  0
 22 23  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  7 22  1  0
M  END

><pIC50 value against TTDS00265>
5.18708664335715

><pIC50 value against TTDR01142>
6.61618463401957

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    7.4152    0.3375    0.0000 N   0  0
    7.4141   -0.4898    0.0000 C   0  0
    8.1289   -0.9027    0.0000 N   0  0
    8.1271    0.7503    0.0000 C   0  0
    8.8425    0.3412    0.0000 C   0  0
    8.8427   -0.4899    0.0000 C   0  0
    9.6332   -0.7457    0.0000 N   0  0
   10.1215   -0.0740    0.0000 N   0  0
    9.6328    0.5982    0.0000 C   0  0
   10.0429    1.3113    0.0000 C   0  0
   10.8690    1.3116    0.0000 C   0  0
   11.2800    2.0260    0.0000 C   0  0
   10.8661    2.7407    0.0000 C   0  0
   10.0368    2.7364    0.0000 C   0  0
    9.6295    2.0214    0.0000 C   0  0
    8.1246    1.5753    0.0000 N   0  0
   10.0337   -1.4670    0.0000 C   0  0
   10.8586   -1.4807    0.0000 C   0  0
    9.6094   -2.1744    0.0000 C   0  0
   11.2763    3.4565    0.0000 O   0  0
   12.1050    2.0272    0.0000 F   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
M  END

><pIC50 value against TTDS00265>
8.52287874528034

><pIC50 value against TTDR01142>
7.44369749923271

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.7810  -25.7816    0.0000 N   0  0
   13.7798  -26.6089    0.0000 C   0  0
   14.4946  -27.0217    0.0000 N   0  0
   14.4927  -25.3688    0.0000 C   0  0
   15.2081  -25.7780    0.0000 C   0  0
   15.2084  -26.6089    0.0000 C   0  0
   16.0007  -26.8633    0.0000 N   0  0
   16.4871  -26.1930    0.0000 N   0  0
   15.9983  -25.5210    0.0000 C   0  0
   16.4085  -24.8078    0.0000 C   0  0
   17.2345  -24.8075    0.0000 C   0  0
   16.4024  -23.3828    0.0000 C   0  0
   15.9951  -24.0978    0.0000 C   0  0
   14.4903  -24.5438    0.0000 N   0  0
   17.2303  -23.3781    0.0000 C   0  0
   17.6421  -24.0942    0.0000 C   0  0
   18.4663  -24.0947    0.0000 C   0  0
   18.8796  -23.3797    0.0000 C   0  0
   18.4629  -22.6629    0.0000 C   0  0
   17.6400  -22.6660    0.0000 N   0  0
   16.4222  -27.5724    0.0000 C   0  0
   16.0186  -28.2920    0.0000 C   0  0
   17.2470  -27.5621    0.0000 C   0  0
   18.8728  -21.9471    0.0000 Cl  0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00265>
6.94692155651658

><pIC50 value against TTDR01142>
7.09691001300806

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.6431  -18.5500    0.0000 N   0  0
   -5.6443  -19.3773    0.0000 C   0  0
   -4.9294  -19.7902    0.0000 N   0  0
   -4.9312  -18.1372    0.0000 C   0  0
   -4.2159  -18.5463    0.0000 C   0  0
   -4.2156  -19.3774    0.0000 C   0  0
   -3.4251  -19.6332    0.0000 N   0  0
   -2.9368  -18.9615    0.0000 N   0  0
   -3.4256  -18.2893    0.0000 C   0  0
   -3.0154  -17.5762    0.0000 C   0  0
   -2.1893  -17.5759    0.0000 C   0  0
   -1.7783  -16.8615    0.0000 C   0  0
   -2.1922  -16.1468    0.0000 C   0  0
   -3.0215  -16.1511    0.0000 C   0  0
   -3.4288  -16.8661    0.0000 C   0  0
   -4.9337  -17.3122    0.0000 N   0  0
   -1.7821  -15.4310    0.0000 Cl  0  0
   -0.9533  -16.8603    0.0000 O   0  0
   -3.1682  -20.4174    0.0000 C   0  0  2  0  0  0
   -3.6528  -21.0851    0.0000 C   0  0
   -3.1675  -21.7523    0.0000 C   0  0
   -2.3830  -21.4969    0.0000 N   0  0
   -2.3835  -20.6720    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00265>
5.61978875828839

><pIC50 value against TTDR01142>
7.11350927482752

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -6.0819  -15.4458    0.0000 N   0  0
   -6.0807  -16.2732    0.0000 C   0  0
   -5.3628  -16.6860    0.0000 N   0  0
   -5.3646  -15.0330    0.0000 C   0  0
   -4.6492  -15.4422    0.0000 C   0  0
   -4.6489  -16.2732    0.0000 C   0  0
   -3.8565  -16.5276    0.0000 N   0  0
   -3.3701  -15.8573    0.0000 N   0  0
   -3.8589  -15.1852    0.0000 C   0  0
   -3.4488  -14.4720    0.0000 C   0  0
   -2.6226  -14.4717    0.0000 C   0  0
   -3.4548  -13.0469    0.0000 C   0  0
   -3.8621  -13.7619    0.0000 C   0  0
   -5.3670  -14.2080    0.0000 N   0  0
   -3.4351  -17.2368    0.0000 C   0  0
   -3.8386  -17.9564    0.0000 C   0  0
   -2.6101  -17.2265    0.0000 C   0  0
   -2.6254  -13.0436    0.0000 C   0  0
   -2.2150  -13.7583    0.0000 C   0  0
   -1.4085  -13.5889    0.0000 N   0  0
   -1.3203  -12.7695    0.0000 N   0  0
   -2.0724  -12.4326    0.0000 C   0  0
   -3.8708  -12.3345    0.0000 F   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  2  0
 12 23  1  0
M  END

><pIC50 value against TTDS00265>
5.15490195998574

><pIC50 value against TTDR01142>
5.46852108295775

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -6.1277    0.8334    0.0000 N   0  0
   -6.1266    0.0060    0.0000 C   0  0
   -5.4086   -0.4069    0.0000 N   0  0
   -5.4104    1.2461    0.0000 C   0  0
   -4.6950    0.8370    0.0000 C   0  0
   -4.6948    0.0060    0.0000 C   0  0
   -3.9043   -0.2506    0.0000 N   0  0
   -3.4160    0.4219    0.0000 N   0  0
   -3.9047    1.0940    0.0000 C   0  0
   -3.4946    1.8072    0.0000 C   0  0
   -2.6685    1.8074    0.0000 C   0  0
   -2.2575    2.5219    0.0000 C   0  0
   -2.6714    3.2365    0.0000 C   0  0
   -3.5007    3.2322    0.0000 C   0  0
   -3.9080    2.5172    0.0000 C   0  0
   -5.4129    2.0711    0.0000 N   0  0
   -2.2612    3.9523    0.0000 F   0  0
   -1.4325    2.5231    0.0000 O   0  0
   -3.6497   -1.0393    0.0000 C   0  0  1  0  0  0
   -4.1344   -1.7069    0.0000 C   0  0
   -3.6493   -2.3742    0.0000 C   0  0
   -2.8647   -2.1190    0.0000 O   0  0
   -2.8650   -1.2941    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDS00265>
5.03621217265444

><pIC50 value against TTDR01142>
6.82102305270683

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    8.5152    0.8042    0.0000 N   0  0
    8.5141   -0.0232    0.0000 C   0  0
    9.2289   -0.4360    0.0000 N   0  0
    9.2271    1.2170    0.0000 C   0  0
    9.9425    0.8078    0.0000 C   0  0
    9.9427   -0.0232    0.0000 C   0  0
   10.7332   -0.2798    0.0000 N   0  0
   11.2215    0.3927    0.0000 N   0  0
   10.7328    1.0648    0.0000 C   0  0
   11.1429    1.7780    0.0000 C   0  0
   11.9690    1.7783    0.0000 C   0  0
   12.3800    2.4927    0.0000 C   0  0
   11.9661    3.2073    0.0000 C   0  0
   11.1368    3.2031    0.0000 C   0  0
   10.7295    2.4881    0.0000 C   0  0
    9.2246    2.0420    0.0000 N   0  0
   13.2050    2.4939    0.0000 O   0  0
   10.7204    3.9153    0.0000 Br  0  0
   10.9883   -1.0644    0.0000 C   0  0
   10.4365   -1.6776    0.0000 C   0  0
   11.7954   -1.2357    0.0000 C   0  0
   13.6186    1.7800    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 17 22  1  0
M  END

><pIC50 value against TTDS00265>
5

><pIC50 value against TTDR01142>
6.08301995267962

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -0.2391  -25.3402    0.0000 N   0  0
   -0.2403  -26.1683    0.0000 C   0  0
    0.4751  -26.5816    0.0000 N   0  0
    0.4733  -24.9271    0.0000 C   0  0
    1.1894  -25.3366    0.0000 C   0  0
    1.1897  -26.1683    0.0000 C   0  0
    1.9828  -26.4230    0.0000 N   0  0
    2.4697  -25.7521    0.0000 N   0  0
    1.9804  -25.0793    0.0000 C   0  0
    2.3909  -24.3655    0.0000 C   0  0
    3.2179  -24.3653    0.0000 C   0  0
    2.3849  -22.9391    0.0000 N   0  0
    1.9772  -23.6548    0.0000 C   0  0
    0.4709  -24.1013    0.0000 N   0  0
    2.4046  -27.1329    0.0000 C   0  0
    2.0008  -27.8531    0.0000 C   0  0
    3.2304  -27.1225    0.0000 C   0  0
    3.2151  -22.9358    0.0000 C   0  0
    3.6259  -23.6512    0.0000 C   0  0
    4.4331  -23.4816    0.0000 C   0  0
    4.5214  -22.6614    0.0000 C   0  0
    3.7686  -22.3242    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00265>
7.22184874961636

><pIC50 value against TTDR01142>
7.14874165128093

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    7.4444   -5.3708    0.0000 N   0  0
    7.4432   -6.1982    0.0000 C   0  0
    8.1581   -6.6110    0.0000 N   0  0
    8.1563   -4.9580    0.0000 C   0  0
    8.8716   -5.3672    0.0000 C   0  0
    8.8719   -6.1982    0.0000 C   0  0
    9.6624   -6.4540    0.0000 N   0  0
   10.1507   -5.7823    0.0000 N   0  0
    9.6619   -5.1102    0.0000 C   0  0
   10.0721   -4.3970    0.0000 C   0  0
   10.8982   -4.3967    0.0000 C   0  0
   11.3092   -3.6823    0.0000 C   0  0
   10.8953   -2.9677    0.0000 C   0  0
   10.0660   -2.9719    0.0000 C   0  0
    9.6587   -3.6869    0.0000 C   0  0
    8.1538   -4.1330    0.0000 N   0  0
   10.0629   -7.1753    0.0000 C   0  0
   10.8878   -7.1891    0.0000 C   0  0
    9.6385   -7.8828    0.0000 C   0  0
   12.1342   -3.6811    0.0000 O   0  0
   12.5478   -4.3950    0.0000 C   0  0
   11.3054   -2.2518    0.0000 O   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 13 22  1  0
M  END

><pIC50 value against TTDS00265>
5.92081875395237

><pIC50 value against TTDR01142>
6.33724216831843

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    0.6861  -25.4875    0.0000 N   0  0
    0.6849  -26.3148    0.0000 C   0  0
    1.3997  -26.7277    0.0000 N   0  0
    1.3979  -25.0747    0.0000 C   0  0
    2.1133  -25.4838    0.0000 C   0  0
    2.1136  -26.3149    0.0000 C   0  0
    2.9041  -26.5707    0.0000 N   0  0
    3.3924  -25.8990    0.0000 N   0  0
    2.9036  -25.2268    0.0000 C   0  0
    3.3137  -24.5137    0.0000 C   0  0
    4.1399  -24.5134    0.0000 C   0  0
    4.5509  -23.7990    0.0000 C   0  0
    4.1369  -23.0843    0.0000 C   0  0
    3.3077  -23.0886    0.0000 C   0  0
    2.9004  -23.8036    0.0000 C   0  0
    1.3955  -24.2497    0.0000 N   0  0
    4.5471  -22.3685    0.0000 Cl  0  0
    5.3759  -23.7978    0.0000 O   0  0
    3.3046  -27.2920    0.0000 C   0  0
    4.1295  -27.3057    0.0000 C   0  0
    4.5276  -28.0274    0.0000 C   0  0
    5.3488  -28.0431    0.0000 C   0  0
    5.7771  -27.3375    0.0000 C   0  0
    5.3778  -26.6145    0.0000 N   0  0
    4.5504  -26.5970    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00265>
5.49485002168009

><pIC50 value against TTDR01142>
5.71444269099223

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.7152    0.3542    0.0000 N   0  0
   13.7141   -0.4732    0.0000 C   0  0
   14.4289   -0.8860    0.0000 N   0  0
   14.4271    0.7670    0.0000 C   0  0
   15.1425    0.3578    0.0000 C   0  0
   15.1427   -0.4732    0.0000 C   0  0
   15.9352   -0.7276    0.0000 N   0  0
   16.4215   -0.0573    0.0000 N   0  0
   15.9328    0.6148    0.0000 C   0  0
   16.3429    1.3280    0.0000 C   0  0
   17.1690    1.3283    0.0000 C   0  0
   16.3368    2.7531    0.0000 C   0  0
   15.9295    2.0381    0.0000 C   0  0
   14.4246    1.5920    0.0000 N   0  0
   17.1663    2.7564    0.0000 C   0  0
   17.5766    2.0417    0.0000 C   0  0
   18.3832    2.2111    0.0000 C   0  0
   18.4713    3.0305    0.0000 N   0  0
   17.7192    3.3674    0.0000 N   0  0
   16.1947   -1.5137    0.0000 C   0  0
   15.7113   -2.1822    0.0000 C   0  0
   16.1976   -2.8486    0.0000 C   0  0
   16.9817   -2.5920    0.0000 C   0  0
   16.9799   -1.7670    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00265>
5.95860731484178

><pIC50 value against TTDR01142>
7.07058107428571

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -5.8139  -12.1166    0.0000 N   0  0
   -5.8151  -12.9440    0.0000 C   0  0
   -5.1003  -13.3569    0.0000 N   0  0
   -5.1021  -11.7039    0.0000 C   0  0
   -4.3867  -12.1130    0.0000 C   0  0
   -4.3864  -12.9440    0.0000 C   0  0
   -3.5959  -13.1999    0.0000 N   0  0
   -3.1076  -12.5281    0.0000 N   0  0
   -3.5964  -11.8560    0.0000 C   0  0
   -3.1863  -11.1428    0.0000 C   0  0
   -2.3601  -11.1426    0.0000 C   0  0
   -1.9491  -10.4281    0.0000 C   0  0
   -2.3631   -9.7135    0.0000 C   0  0
   -3.1923   -9.7178    0.0000 C   0  0
   -3.5996  -10.4328    0.0000 C   0  0
   -5.1045  -10.8789    0.0000 N   0  0
   -1.9529   -8.9977    0.0000 Cl  0  0
   -1.1241  -10.4269    0.0000 O   0  0
   -3.1954  -13.9211    0.0000 C   0  0  1  0  0  0
   -2.3705  -13.9349    0.0000 C   0  0
   -3.6198  -14.6286    0.0000 C   0  0
   -1.9700  -14.6562    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  1
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00265>
5.69897000433602

><pIC50 value against TTDR01142>
6.74472749489669

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    7.8707    0.5463    0.0000 N   0  0
    7.8696   -0.2817    0.0000 C   0  0
    8.5849   -0.6949    0.0000 N   0  0
    8.5831    0.9593    0.0000 C   0  0
    9.2990    0.5499    0.0000 C   0  0
    9.2992   -0.2817    0.0000 C   0  0
   10.0923   -0.5363    0.0000 N   0  0
   10.5789    0.1345    0.0000 N   0  0
   10.0899    0.8071    0.0000 C   0  0
   10.5003    1.5208    0.0000 C   0  0
   11.3270    1.5210    0.0000 C   0  0
   10.4942    2.9468    0.0000 C   0  0
   10.0866    2.2313    0.0000 C   0  0
    8.5806    1.7849    0.0000 N   0  0
   10.5140   -1.2461    0.0000 C   0  0
   10.1102   -1.9661    0.0000 C   0  0
   11.3395   -1.2357    0.0000 C   0  0
   11.3243    2.9501    0.0000 C   0  0
   11.7348    2.2349    0.0000 C   0  0
   12.5420    2.4044    0.0000 C   0  0
   12.6302    3.2245    0.0000 N   0  0
   11.8775    3.5616    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00265>
6.18243463044022

><pIC50 value against TTDR01142>
6.97881070093006

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.4527  -14.4208    0.0000 N   0  0
   13.4516  -15.2482    0.0000 C   0  0
   14.1664  -15.6610    0.0000 N   0  0
   14.1646  -14.0080    0.0000 C   0  0
   14.8800  -14.4172    0.0000 C   0  0
   14.8802  -15.2482    0.0000 C   0  0
   15.6727  -15.5026    0.0000 N   0  0
   16.1590  -14.8323    0.0000 N   0  0
   15.6703  -14.1602    0.0000 C   0  0
   16.0804  -13.4470    0.0000 C   0  0
   16.9065  -13.4467    0.0000 C   0  0
   16.0743  -12.0219    0.0000 C   0  0
   15.6670  -12.7369    0.0000 C   0  0
   14.1621  -13.1830    0.0000 N   0  0
   16.9038  -12.0186    0.0000 C   0  0
   17.3141  -12.7333    0.0000 C   0  0
   18.1207  -12.5639    0.0000 N   0  0
   18.2088  -11.7445    0.0000 C   0  0
   17.4567  -11.4076    0.0000 C   0  0
   15.9322  -16.2887    0.0000 C   0  0
   15.4488  -16.9572    0.0000 C   0  0
   15.9351  -17.6236    0.0000 C   0  0
   16.7192  -17.3670    0.0000 C   0  0
   16.7174  -16.5420    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00265>
6.30715308072277

><pIC50 value against TTDR01142>
7.26760624017703

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   -5.7478    0.5959    0.0000 N   0  0
   -5.7489   -0.2315    0.0000 C   0  0
   -5.0340   -0.6445    0.0000 N   0  0
   -5.0358    1.0087    0.0000 C   0  0
   -4.3203    0.5995    0.0000 C   0  0
   -4.3201   -0.2315    0.0000 C   0  0
   -3.5282   -0.4863    0.0000 N   0  0
   -3.0412    0.1844    0.0000 N   0  0
   -3.5300    0.8566    0.0000 C   0  0
   -3.1199    1.5698    0.0000 C   0  0
   -2.2937    1.5700    0.0000 C   0  0
   -3.1260    2.9949    0.0000 N   0  0
   -3.5333    2.2799    0.0000 C   0  0
   -5.0383    1.8337    0.0000 N   0  0
   -2.2966    2.9992    0.0000 C   0  0
   -1.8861    2.2835    0.0000 C   0  0
   -1.0628    2.2822    0.0000 C   0  0
   -0.6491    2.9959    0.0000 C   0  0
   -1.0647    3.7124    0.0000 C   0  0
   -1.8867    3.7102    0.0000 C   0  0
   -3.1278   -1.2076    0.0000 C   0  0
   -2.3028   -1.2215    0.0000 C   0  0
   -3.5522   -1.9152    0.0000 C   0  0
   -4.3583    2.2761    0.0000 Cl  0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 13 24  1  0
M  END

><pIC50 value against TTDS00265>
5.65757731917779

><pIC50 value against TTDR01142>
5.95860731484178

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
    0.7277   -6.0583    0.0000 N   0  0
    0.7266   -6.8857    0.0000 C   0  0
    1.4414   -7.2985    0.0000 N   0  0
    1.4396   -5.6455    0.0000 C   0  0
    2.1550   -6.0547    0.0000 C   0  0
    2.1552   -6.8857    0.0000 C   0  0
    2.9477   -7.1401    0.0000 N   0  0
    3.4340   -6.4698    0.0000 N   0  0
    2.9453   -5.7977    0.0000 C   0  0
    3.3554   -5.0845    0.0000 C   0  0
    4.1815   -5.0842    0.0000 C   0  0
    3.3493   -3.6594    0.0000 C   0  0
    2.9420   -4.3744    0.0000 C   0  0
    1.4371   -4.8205    0.0000 N   0  0
    4.1788   -3.6561    0.0000 C   0  0
    4.5891   -4.3708    0.0000 C   0  0
    5.3957   -4.2014    0.0000 C   0  0
    5.4838   -3.3820    0.0000 C   0  0
    4.7327   -3.0441    0.0000 O   0  0
    3.2072   -7.9262    0.0000 C   0  0
    2.7238   -8.5947    0.0000 C   0  0
    3.2101   -9.2611    0.0000 C   0  0
    3.9942   -9.0045    0.0000 C   0  0
    3.9924   -8.1795    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00265>
5.79588001734407

><pIC50 value against TTDR01142>
6.65757731917779

$$$$

  SciTegic          2D

 34 38  0  0  0  0            999 V2000
   -5.1925   -3.7616    0.0000 N   0  0
    1.2964    1.4973    0.0000 N   0  0
   -5.2125   -0.7617    0.0000 C   0  0
   -6.5065   -1.5203    0.0000 C   0  0
   -9.1208    1.4693    0.0000 C   0  0
   -9.1278    2.9693    0.0000 C   0  0
  -10.4302    3.7133    0.0000 C   0  0
  -11.7189    1.4573    0.0000 C   0  0
   -2.6111    0.7486    0.0000 C   0  0
    0.0000    0.7486    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    1.2964   -1.4973    0.0000 C   0  0
    2.5942   -3.7503    0.0000 C   0  0
    2.5918   -5.2503    0.0000 C   0  0
   -0.0038   -3.7460    0.0000 C   0  0
    1.2915   -5.9981    0.0000 O   0  0
   -0.0063   -5.2460    0.0000 C   0  0
    1.2964   -2.9980    0.0000 N   0  0
    0.0000   -0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
   -3.9086   -1.5029    0.0000 C   0  0
   -3.8985   -3.0029    0.0000 C   0  0
   -6.4965   -3.0203    0.0000 C   0  0
   -7.5317   -3.6272    0.0000 Cl  0  0
   -7.8097   -0.7759    0.0000 N   0  0
   -7.8176    0.7249    0.0000 S   0  0
   -6.7814    1.3300    0.0000 O   0  0
   -6.7754    0.1302    0.0000 O   0  0
  -11.7258    2.9573    0.0000 C   0  0
  -12.7678    3.5525    0.0000 F   0  0
  -10.4164    0.7133    0.0000 C   0  0
 25  1  1  0
  3 24  1  0
  3  4  2  0
  4 26  1  0
 34  5  2  0
  5  6  1  0
  6  7  2  0
 32  7  1  0
 32  8  2  0
 22  9  2  0
 22 10  1  0
 10  2  2  0
 23 11  2  0
 19 11  1  0
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 12 20  1  0
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 15 18  1  0
 17 16  1  0
 14 16  1  0
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 12 18  1  0
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 20 21  2  0
 21  2  1  0
 23  9  1  0
 23 24  1  0
 24 25  2  0
 26  1  2  0
 26 27  1  0
  4 28  1  0
 28 29  1  0
  5 29  1  0
 30 29  2  0
 31 29  2  0
 32 33  1  0
 34  8  1  0
M  END

><pIC50 value against TTDS00265>
8.4089353929735

><pIC50 value against TTDR01142>
8.63827216398241

$$$$

  SciTegic05231210502D

 35 40  0  0  0  0            999 V2000
    0.4831   -1.9610    0.0000 N   0  0
    1.1995   -1.5477    0.0000 C   0  0
    1.1966   -0.7172    0.0000 N   0  0
    0.4813   -0.3080    0.0000 C   0  0
   -0.2318   -1.5482    0.0000 C   0  0
   -0.2305   -0.7192    0.0000 C   0  0
   -1.0185   -0.4619    0.0000 S   0  0
   -1.5068   -1.1318    0.0000 C   0  0
   -1.0205   -1.8031    0.0000 C   0  0
    0.4799    0.5169    0.0000 N   0  0
    1.1953    0.9297    0.0000 C   0  0
    1.1954    1.7511    0.0000 C   0  0
    0.4819    2.1659    0.0000 O   0  0
   -0.2335    1.7531    0.0000 C   0  0
   -0.2353    0.9254    0.0000 C   0  0
    1.9111   -1.9583    0.0000 C   0  0
    1.9110   -2.7844    0.0000 C   0  0
    2.6253   -3.1957    0.0000 C   0  0
    3.3401   -2.7820    0.0000 C   0  0
    2.6213   -1.5452    0.0000 C   0  0
    3.3327   -1.9526    0.0000 C   0  0
    3.9400   -1.4019    0.0000 N   0  0
    3.6039   -0.6541    0.0000 N   0  0
    2.7890   -0.7428    0.0000 C   0  0
   -2.3318   -1.1306    0.0000 C   0  0
   -2.7432   -0.4155    0.0000 N   0  0
   -2.3284    0.3001    0.0000 C   0  0
   -2.7363    1.0130    0.0000 C   0  0
   -3.5617    1.0185    0.0000 N   0  0
   -3.9774    0.3048    0.0000 C   0  0
   -3.5678   -0.4144    0.0000 C   0  0
   -3.9704    1.7351    0.0000 S   0  0
   -3.5542    2.4474    0.0000 C   0  0
   -4.7708    1.5250    0.0000 O   0  0
   -4.3875    2.4542    0.0000 O   0  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 21  1  0
 20 16  1  0
  2 16  1  0
 20 21  2  0
  9  5  1  0
 10 11  1  0
  4  6  1  0
  5  6  2  0
  1  2  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
  5  1  1  0
  8 25  1  0
  2  3  1  0
 25 26  1  0
 26 27  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 14 15  1  0
 29 32  1  0
  4 10  1  0
 32 33  1  0
  3  4  2  0
 32 34  2  0
  6  7  1  0
 32 35  2  0
M  END

><pIC50 value against TTDS00265>
6.50863830616573

><pIC50 value against TTDR01142>
5.9100948885606

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.9861  -18.6458    0.0000 N   0  0
    0.9849  -19.4732    0.0000 C   0  0
    1.6997  -19.8860    0.0000 N   0  0
    1.6979  -18.2330    0.0000 C   0  0
    2.4133  -18.6422    0.0000 C   0  0
    2.4136  -19.4732    0.0000 C   0  0
    3.2060  -19.7276    0.0000 N   0  0
    3.6924  -19.0573    0.0000 N   0  0
    3.2036  -18.3852    0.0000 C   0  0
    3.6137  -17.6720    0.0000 C   0  0
    4.4399  -17.6717    0.0000 C   0  0
    3.6077  -16.2469    0.0000 C   0  0
    3.2004  -16.9619    0.0000 C   0  0
    1.6955  -17.4080    0.0000 N   0  0
    4.4357  -16.2422    0.0000 C   0  0
    4.8475  -16.9583    0.0000 C   0  0
    5.6717  -16.9588    0.0000 C   0  0
    6.0851  -16.2438    0.0000 C   0  0
    5.6682  -15.5269    0.0000 N   0  0
    4.8454  -15.5300    0.0000 C   0  0
    3.6274  -20.4368    0.0000 C   0  0
    3.2239  -21.1564    0.0000 C   0  0
    4.4524  -20.4265    0.0000 C   0  0
 11 16  1  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
M  END

><pIC50 value against TTDS00265>
5.65757731917779

><pIC50 value against TTDR01142>
5.56863623584101

$$$$

  Mrv0541 04051115152D          

 24 27  0  0  0  0            999 V2000
    0.1175    3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -2.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  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
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00265>
5.76955107862173

><pIC50 value against TTDR01142>
7.32790214206428

$$$$

  SciTegic01181116592D

 45 51  0  0  0  0            999 V2000
   -4.1286    2.1958    0.0000 N   0  0
   -4.1286    1.3693    0.0000 C   0  0
   -3.4152    0.9601    0.0000 C   0  0
   -2.7019    1.3693    0.0000 N   0  0
   -2.7019    2.1958    0.0000 C   0  0
   -3.4152    2.6132    0.0000 C   0  0
   -1.9866    0.9549    0.0000 C   0  0
   -1.9911    0.1283    0.0000 C   0  0
   -1.2767   -0.2859    0.0000 C   0  0
   -0.5593    0.1264    0.0000 C   0  0
   -0.5608    0.9572    0.0000 C   0  0
   -1.2757    1.3677    0.0000 C   0  0
   -1.2777    2.1942    0.0000 C   0  0
   -0.5629    2.6093    0.0000 F   0  0
   -1.9946    2.6058    0.0000 F   0  0
    0.1558   -2.7616    0.0000 N   0  0
    0.8740   -2.3440    0.0000 C   0  0
   -0.5606   -2.3474    0.0000 C   0  0
   -0.5583   -1.5256    0.0000 C   0  0
   -1.2677   -1.1144    0.0000 C   0  0
   -1.9799   -1.5240    0.0000 C   0  0
   -1.9783   -2.3490    0.0000 C   0  0
   -1.2683   -2.7564    0.0000 C   0  0
   -2.6936   -1.1112    0.0000 C   0  0
   -2.6923   -0.2835    0.0000 C   0  0
   -3.4073    0.1295    0.0000 N   0  0
   -3.4057   -1.5241    0.0000 C   0  0
   -4.1213   -1.1147    0.0000 C   0  0
   -4.1211   -0.2856    0.0000 C   0  0
   -4.8378    0.1272    0.0000 C   0  0
   -5.5553   -0.2878    0.0000 C   0  0
   -5.5514   -1.1200    0.0000 C   0  0
   -4.8341   -1.5291    0.0000 C   0  0
    0.1564   -1.1135    0.0000 C   0  0
    0.8688   -1.5196    0.0000 C   0  0
    1.5746   -1.1057    0.0000 C   0  0
    1.5691   -0.2859    0.0000 C   0  0
    0.8519    0.1182    0.0000 C   0  0
    0.1492   -0.2981    0.0000 N   0  0
    0.8431    0.9447    0.0000 O   0  0
   -1.2857    3.0224    0.0000 F   0  0
   -4.8456    2.6070    0.0000 C   0  0
   -4.8480    3.4336    0.0000 C   0  0
   -5.5603    2.1916    0.0000 O   0  0
   -4.1335    3.8490    0.0000 C   0  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  4  5  1  0
 11 12  2  0
 24 25  2  0
 12  7  1  0
 25 26  1  0
 26 29  2  0
  5  6  1  0
 28 27  2  0
 27 24  1  0
 21 24  1  0
 12 13  1  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 13 15  1  0
 31 32  1  0
 10 39  1  0
 32 33  2  0
 33 28  1  0
 34 19  2  0
  1  2  1  0
 34 35  1  0
 18 16  2  0
 35 36  1  0
  7  8  2  0
 36 37  2  0
 16 17  1  0
 37 38  1  0
 17 35  2  0
 38 39  1  0
 39 34  1  0
  1  6  1  0
 38 40  2  0
  8  9  1  0
 13 41  1  0
 18 19  1  0
  1 42  1  0
  2  3  1  0
 42 43  1  0
 19 20  1  0
 42 44  2  0
  9 10  2  0
 43 45  1  0
M  END

><pIC50 value against TTDS00265>
9.53760200210104

><pIC50 value against TTDR01142>
8.19791074211827

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   14.0694   -5.2541    0.0000 N   0  0
   14.0682   -6.0815    0.0000 C   0  0
   14.7831   -6.4944    0.0000 N   0  0
   14.7813   -4.8414    0.0000 C   0  0
   15.4966   -5.2505    0.0000 C   0  0
   15.4969   -6.0815    0.0000 C   0  0
   16.2874   -6.3381    0.0000 N   0  0
   16.7757   -5.6656    0.0000 N   0  0
   16.2869   -4.9935    0.0000 C   0  0
   16.6971   -4.2803    0.0000 C   0  0
   17.5232   -4.2801    0.0000 C   0  0
   17.9342   -3.5656    0.0000 C   0  0
   17.5203   -2.8510    0.0000 C   0  0
   16.6910   -2.8553    0.0000 C   0  0
   16.2837   -3.5703    0.0000 C   0  0
   14.7788   -4.0164    0.0000 N   0  0
   17.9304   -2.1352    0.0000 Br  0  0
   18.7592   -3.5644    0.0000 O   0  0
   16.5425   -7.1227    0.0000 C   0  0
   16.1682   -7.8556    0.0000 C   0  0
   16.9034   -8.2299    0.0000 C   0  0
   17.2778   -7.4948    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
M  END

><pIC50 value against TTDS00265>
6.89619627904404

><pIC50 value against TTDR01142>
7.72124639904717

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   14.2694  -24.3000    0.0000 N   0  0
   14.2682  -25.1273    0.0000 C   0  0
   14.9831  -25.5402    0.0000 N   0  0
   14.9812  -23.8872    0.0000 C   0  0
   15.6966  -24.2963    0.0000 C   0  0
   15.6969  -25.1274    0.0000 C   0  0
   16.4881  -25.3823    0.0000 N   0  0
   16.9757  -24.7115    0.0000 N   0  0
   16.4869  -24.0393    0.0000 C   0  0
   16.8971  -23.3262    0.0000 C   0  0
   17.7232  -23.3259    0.0000 C   0  0
   18.1342  -22.6115    0.0000 C   0  0
   17.7203  -21.8968    0.0000 C   0  0
   16.8910  -21.9011    0.0000 C   0  0
   16.4837  -22.6161    0.0000 C   0  0
   14.9788  -23.0622    0.0000 N   0  0
   18.1304  -21.1810    0.0000 N   0  0
   18.9592  -22.6103    0.0000 O   0  0
   16.7491  -26.1671    0.0000 C   0  0
   16.2650  -26.8351    0.0000 C   0  0
   16.7507  -27.5020    0.0000 C   0  0
   17.5351  -27.2461    0.0000 C   0  0
   17.5340  -26.4212    0.0000 C   0  0
   19.3728  -23.3241    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
 18 24  1  0
M  END

><pIC50 value against TTDS00265>
5.72124639904717

><pIC50 value against TTDR01142>
6.29328221766324

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    8.9986  -12.0375    0.0000 N   0  0
    8.9974  -12.8648    0.0000 C   0  0
    9.7122  -13.2777    0.0000 N   0  0
    9.7104  -11.6247    0.0000 C   0  0
   10.4258  -12.0338    0.0000 C   0  0
   10.4261  -12.8649    0.0000 C   0  0
   11.2173  -13.1198    0.0000 N   0  0
   11.7049  -12.4490    0.0000 N   0  0
   11.2161  -11.7768    0.0000 C   0  0
   11.6262  -11.0637    0.0000 C   0  0
   12.4524  -11.0634    0.0000 C   0  0
   12.8634  -10.3490    0.0000 N   0  0
   12.4494   -9.6343    0.0000 C   0  0
   11.6202   -9.6386    0.0000 C   0  0
   11.2129  -10.3536    0.0000 C   0  0
    9.7080  -10.7997    0.0000 N   0  0
   11.6287  -13.8349    0.0000 C   0  0
   11.2151  -14.5487    0.0000 C   0  0
   12.4537  -13.8361    0.0000 C   0  0
   12.8571   -8.9187    0.0000 C   0  0
   13.2673   -8.2029    0.0000 N   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  4  1  1  0
 20 21  3  0
 13 20  1  0
M  END

><pIC50 value against TTDS00265>
5.23657200643706

><pIC50 value against TTDR01142>
5.36855623098683

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.2944    0.2584    0.0000 N   0  0
   13.2932   -0.5690    0.0000 C   0  0
   14.0081   -0.9819    0.0000 N   0  0
   14.0063    0.6711    0.0000 C   0  0
   14.7216    0.2620    0.0000 C   0  0
   14.7219   -0.5690    0.0000 C   0  0
   15.5143   -0.8234    0.0000 N   0  0
   16.0007   -0.1531    0.0000 N   0  0
   15.5119    0.5190    0.0000 C   0  0
   15.9221    1.2322    0.0000 C   0  0
   16.7482    1.2324    0.0000 C   0  0
   15.9160    2.6572    0.0000 C   0  0
   15.5087    1.9422    0.0000 C   0  0
   14.0038    1.4961    0.0000 N   0  0
   16.7440    2.6620    0.0000 C   0  0
   17.1558    1.9458    0.0000 C   0  0
   17.9800    1.9454    0.0000 C   0  0
   18.3934    2.6604    0.0000 N   0  0
   17.9766    3.3772    0.0000 C   0  0
   17.1537    3.3741    0.0000 N   0  0
   15.9358   -1.5327    0.0000 C   0  0
   15.5322   -2.2522    0.0000 C   0  0
   16.7607   -1.5223    0.0000 C   0  0
   18.3921    1.2307    0.0000 O   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 17 24  2  0
M  END

><pIC50 value against TTDS00265>
7.69897000433602

><pIC50 value against TTDR01142>
9.30102999566398

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.4348  -24.4916    0.0000 N   0  0
   -5.4359  -25.3190    0.0000 C   0  0
   -4.7211  -25.7319    0.0000 N   0  0
   -4.7229  -24.0789    0.0000 C   0  0
   -4.0075  -24.4880    0.0000 C   0  0
   -4.0073  -25.3190    0.0000 C   0  0
   -3.2168  -25.5756    0.0000 N   0  0
   -2.7285  -24.9031    0.0000 N   0  0
   -3.2172  -24.2310    0.0000 C   0  0
   -2.8071  -23.5178    0.0000 C   0  0
   -1.9810  -23.5176    0.0000 C   0  0
   -1.5700  -22.8031    0.0000 C   0  0
   -1.9839  -22.0885    0.0000 C   0  0
   -2.8132  -22.0928    0.0000 C   0  0
   -3.2205  -22.8078    0.0000 C   0  0
   -4.7254  -23.2539    0.0000 N   0  0
   -1.5737  -21.3727    0.0000 F   0  0
   -0.7450  -22.8019    0.0000 O   0  0
   -2.9622  -26.3643    0.0000 C   0  0
   -3.4469  -27.0319    0.0000 C   0  0
   -2.9618  -27.6992    0.0000 C   0  0
   -2.1772  -27.4440    0.0000 C   0  0
   -2.1775  -26.6191    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00265>
5.74472749489669

><pIC50 value against TTDR01142>
6.95860731484177

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
    1.1861    1.6209    0.0000 N   0  0
    1.1849    0.7935    0.0000 C   0  0
    1.8997    0.3806    0.0000 N   0  0
    1.8979    2.0336    0.0000 C   0  0
    2.6133    1.6245    0.0000 C   0  0
    2.6136    0.7935    0.0000 C   0  0
    3.4060    0.5391    0.0000 N   0  0
    3.8924    1.2094    0.0000 N   0  0
    3.4036    1.8815    0.0000 C   0  0
    3.8137    2.5947    0.0000 C   0  0
    3.8077    4.0219    0.0000 C   0  0
    3.4004    3.3047    0.0000 C   0  0
    1.8955    2.8586    0.0000 N   0  0
    4.6371    4.0270    0.0000 C   0  0
    5.0475    3.3083    0.0000 C   0  0
    4.6420    2.5967    0.0000 C   0  0
    5.1934    1.9911    0.0000 C   0  0
    5.9399    2.3285    0.0000 C   0  0
    5.8495    3.1425    0.0000 N   0  0
    3.6619   -0.2444    0.0000 C   0  0
    3.1784   -0.9128    0.0000 C   0  0
    3.6647   -1.5793    0.0000 C   0  0
    4.4488   -1.3227    0.0000 C   0  0
    4.4470   -0.4977    0.0000 C   0  0
 11 12  2  0
 12 10  1  0
  9 10  1  0
  2  3  1  0
  4 13  1  0
 14 15  2  0
  3  6  2  0
 15 16  1  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
 10 16  2  0
  5  6  1  0
 14 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00265>
5.26760624017703

><pIC50 value against TTDR01142>
6.03198428600636

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.1444  -12.9250    0.0000 N   0  0
    6.1432  -13.7523    0.0000 C   0  0
    6.8581  -14.1652    0.0000 N   0  0
    6.8562  -12.5122    0.0000 C   0  0
    7.5716  -12.9213    0.0000 C   0  0
    7.5719  -13.7524    0.0000 C   0  0
    8.3643  -14.0068    0.0000 N   0  0
    8.8507  -13.3365    0.0000 N   0  0
    8.3619  -12.6643    0.0000 C   0  0
    8.7721  -11.9512    0.0000 C   0  0
    9.5982  -11.9509    0.0000 C   0  0
    8.7660  -10.5261    0.0000 C   0  0
    8.3587  -11.2411    0.0000 C   0  0
    6.8538  -11.6872    0.0000 N   0  0
    8.7858  -14.7160    0.0000 C   0  0
    8.3822  -15.4356    0.0000 C   0  0
    9.6107  -14.7057    0.0000 C   0  0
    9.5908  -10.5230    0.0000 C   0  0
   10.0058  -11.2375    0.0000 C   0  0
   10.8275  -11.2353    0.0000 O   0  0
   11.2404  -10.5203    0.0000 C   0  0
   10.8254   -9.8059    0.0000 C   0  0
    9.9975   -9.8064    0.0000 O   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

><pIC50 value against TTDS00265>
5.72124639904717

><pIC50 value against TTDR01142>
6.31069114087638

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -5.5223  -17.9208    0.0000 N   0  0
   -5.5234  -18.7482    0.0000 C   0  0
   -4.8086  -19.1610    0.0000 N   0  0
   -4.8104  -17.5080    0.0000 C   0  0
   -4.0950  -17.9172    0.0000 C   0  0
   -4.0948  -18.7482    0.0000 C   0  0
   -3.3043  -19.0040    0.0000 N   0  0
   -2.8160  -18.3323    0.0000 N   0  0
   -3.3047  -17.6602    0.0000 C   0  0
   -2.8946  -16.9470    0.0000 C   0  0
   -2.0685  -16.9467    0.0000 C   0  0
   -1.6575  -16.2323    0.0000 C   0  0
   -2.0714  -15.5177    0.0000 C   0  0
   -2.9007  -15.5219    0.0000 C   0  0
   -3.3080  -16.2369    0.0000 C   0  0
   -4.8129  -16.6830    0.0000 N   0  0
   -1.6612  -14.8018    0.0000 F   0  0
   -0.8325  -16.2311    0.0000 O   0  0
   -2.8921  -19.7187    0.0000 C   0  0
   -2.0671  -19.7191    0.0000 C   0  0
   -1.6550  -20.4338    0.0000 C   0  0
   -0.8300  -20.4342    0.0000 C   0  0
   -0.0041  -20.4337    0.0000 N   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  3  0
M  END

><pIC50 value against TTDS00265>
5.65757731917779

><pIC50 value against TTDR01142>
6.71219827006977

$$$$

  SciTegic12131016252D

 26 29  0  0  0  0            999 V2000
   14.4902  -24.3500    0.0000 N   0  0
   14.4891  -25.1773    0.0000 C   0  0
   15.2039  -25.5902    0.0000 N   0  0
   15.2021  -23.9372    0.0000 C   0  0
   15.9175  -24.3463    0.0000 C   0  0
   15.9177  -25.1774    0.0000 C   0  0
   16.7082  -25.4332    0.0000 N   0  0
   17.1965  -24.7615    0.0000 N   0  0
   16.7078  -24.0893    0.0000 C   0  0
   17.1179  -23.3762    0.0000 C   0  0
   17.9440  -23.3759    0.0000 C   0  0
   18.3550  -22.6615    0.0000 C   0  0
   17.9411  -21.9468    0.0000 C   0  0
   17.1118  -21.9511    0.0000 C   0  0
   16.7045  -22.6661    0.0000 C   0  0
   15.1996  -23.1122    0.0000 N   0  0
   18.3513  -21.2310    0.0000 Cl  0  0
   19.1800  -22.6603    0.0000 O   0  0
   17.1087  -26.1545    0.0000 C   0  0
   17.9336  -26.1682    0.0000 C   0  0
   18.3341  -26.8895    0.0000 C   0  0
   17.9079  -27.5945    0.0000 C   0  0
   18.3050  -28.3135    0.0000 C   0  0
   19.1301  -28.3316    0.0000 C   0  0
   19.5567  -27.6243    0.0000 N   0  0
   19.1581  -26.8989    0.0000 C   0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00265>
5.44369749923271

><pIC50 value against TTDR01142>
6.74714696902011

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   16.9926  -24.6660    0.0000 N   0  0
   16.9915  -25.4934    0.0000 C   0  0
   17.7064  -25.9063    0.0000 N   0  0
   17.7046  -24.2531    0.0000 C   0  0
   18.4201  -24.6623    0.0000 C   0  0
   18.4203  -25.4935    0.0000 C   0  0
   19.2129  -25.7479    0.0000 N   0  0
   19.6993  -25.0775    0.0000 N   0  0
   19.2105  -24.4052    0.0000 C   0  0
   19.6207  -23.6920    0.0000 C   0  0
   20.4469  -23.6917    0.0000 C   0  0
   19.6146  -22.2667    0.0000 C   0  0
   19.2072  -22.9818    0.0000 C   0  0
   17.7021  -23.4280    0.0000 N   0  0
   20.4442  -22.2634    0.0000 C   0  0
   20.8545  -22.9782    0.0000 C   0  0
   21.6612  -22.8088    0.0000 C   0  0
   21.7493  -21.9892    0.0000 C   0  0
   20.9971  -21.6522    0.0000 N   0  0
   19.4724  -26.5341    0.0000 C   0  0
   18.9890  -27.2026    0.0000 C   0  0
   19.4753  -27.8692    0.0000 C   0  0
   20.2595  -27.6126    0.0000 C   0  0
   20.2577  -26.7875    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00265>
6.39040559077478

><pIC50 value against TTDR01142>
7.09691001300806

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   -5.8594  -11.3075    0.0000 N   0  0
   -5.8605  -12.1348    0.0000 C   0  0
   -5.1457  -12.5476    0.0000 N   0  0
   -5.1475  -10.8947    0.0000 C   0  0
   -4.4322  -11.3039    0.0000 C   0  0
   -4.4320  -12.1348    0.0000 C   0  0
   -3.6415  -12.3906    0.0000 N   0  0
   -3.1533  -11.7189    0.0000 N   0  0
   -3.6419  -11.0469    0.0000 C   0  0
   -3.2319  -10.3337    0.0000 C   0  0
   -2.4058  -10.3334    0.0000 C   0  0
   -1.9949   -9.6191    0.0000 C   0  0
   -2.4087   -8.9045    0.0000 C   0  0
   -3.2380   -8.9087    0.0000 C   0  0
   -3.6452   -9.6237    0.0000 C   0  0
   -5.1500  -10.0698    0.0000 N   0  0
   -3.2411  -13.1118    0.0000 C   0  0
   -1.1699   -9.6179    0.0000 O   0  0
   -1.9986   -8.1887    0.0000 O   0  0
   -1.1737   -8.1860    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 13 19  1  0
  9  5  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00265>
7.0087739243075

><pIC50 value against TTDR01142>
6.82390874094432

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   14.1777  -18.9916    0.0000 N   0  0
   14.1766  -19.8190    0.0000 C   0  0
   14.8914  -20.2319    0.0000 N   0  0
   14.8896  -18.5789    0.0000 C   0  0
   15.6050  -18.9880    0.0000 C   0  0
   15.6052  -19.8190    0.0000 C   0  0
   16.3977  -20.0734    0.0000 N   0  0
   16.8840  -19.4031    0.0000 N   0  0
   16.3953  -18.7310    0.0000 C   0  0
   16.8054  -18.0178    0.0000 C   0  0
   17.6315  -18.0176    0.0000 C   0  0
   16.7993  -16.5928    0.0000 C   0  0
   16.3920  -17.3078    0.0000 C   0  0
   14.8871  -17.7539    0.0000 N   0  0
   17.6273  -16.5880    0.0000 C   0  0
   18.0391  -17.3042    0.0000 C   0  0
   18.8634  -17.3046    0.0000 N   0  0
   19.2767  -16.5896    0.0000 C   0  0
   18.8599  -15.8728    0.0000 C   0  0
   18.0370  -15.8759    0.0000 C   0  0
   16.8191  -20.7827    0.0000 C   0  0
   16.4156  -21.5022    0.0000 C   0  0
   17.6440  -20.7723    0.0000 C   0  0
   20.1017  -16.5886    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 18 24  1  0
M  END

><pIC50 value against TTDS00265>
5.95860731484178

><pIC50 value against TTDR01142>
6.44490555142168

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.3069    0.8917    0.0000 N   0  0
    0.3057    0.0643    0.0000 C   0  0
    1.0206   -0.3485    0.0000 N   0  0
    1.0188    1.3045    0.0000 C   0  0
    1.7341    0.8953    0.0000 C   0  0
    1.7344    0.0643    0.0000 C   0  0
    2.5249   -0.1923    0.0000 N   0  0
    3.0132    0.4802    0.0000 N   0  0
    2.5244    1.1523    0.0000 C   0  0
    2.9346    1.8655    0.0000 C   0  0
    3.7607    1.8658    0.0000 C   0  0
    4.1717    2.5802    0.0000 C   0  0
    3.7578    3.2948    0.0000 C   0  0
    2.9285    3.2906    0.0000 C   0  0
    2.5212    2.5756    0.0000 C   0  0
    1.0163    2.1295    0.0000 N   0  0
    4.1679    4.0143    0.0000 F   0  0
    4.9967    2.5814    0.0000 O   0  0
    2.7795   -0.9810    0.0000 C   0  0  2  0  0  0
    2.2948   -1.6486    0.0000 C   0  0
    2.7799   -2.3159    0.0000 C   0  0
    3.5645   -2.0607    0.0000 O   0  0
    3.5641   -1.2357    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00265>
6

><pIC50 value against TTDR01142>
6.55752023093555

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    8.5736    0.6625    0.0000 N   0  0
    8.5724   -0.1648    0.0000 C   0  0
    9.2872   -0.5777    0.0000 N   0  0
    9.2854    1.0753    0.0000 C   0  0
   10.0008    0.6662    0.0000 C   0  0
   10.0011   -0.1649    0.0000 C   0  0
   10.7929   -0.4196    0.0000 N   0  0
   11.2799    0.2510    0.0000 N   0  0
   10.7911    0.9232    0.0000 C   0  0
   11.2012    1.6363    0.0000 C   0  0
   12.0274    1.6366    0.0000 C   0  0
   11.1952    3.0614    0.0000 N   0  0
   10.7879    2.3464    0.0000 C   0  0
    9.2830    1.9003    0.0000 N   0  0
   12.0244    3.0657    0.0000 C   0  0
   12.4350    2.3500    0.0000 C   0  0
   13.2582    2.3487    0.0000 C   0  0
   13.6718    3.0623    0.0000 C   0  0
   13.2562    3.7788    0.0000 C   0  0
   12.4344    3.7765    0.0000 C   0  0
   11.0508   -1.2006    0.0000 C   0  0
   10.5670   -1.8688    0.0000 C   0  0
   11.0530   -2.5355    0.0000 C   0  0
   11.8373   -2.2793    0.0000 C   0  0
   11.8358   -1.4543    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00265>
6.61439372640169

><pIC50 value against TTDR01142>
6.66958622665081

$$$$

  SciTegic10241210162D

 21 23  0  0  0  0            999 V2000
   -5.8092   -6.2202    0.0000 N   0  0
   -5.8103   -7.0475    0.0000 C   0  0
   -5.0956   -7.4603    0.0000 N   0  0
   -5.0974   -5.8074    0.0000 C   0  0
   -4.3821   -6.2166    0.0000 C   0  0
   -4.3819   -7.0475    0.0000 C   0  0
   -3.5915   -7.3041    0.0000 N   0  0
   -3.1032   -6.6317    0.0000 N   0  0
   -3.5919   -5.9596    0.0000 C   0  0
   -5.0999   -4.9825    0.0000 N   0  0
   -3.3364   -8.0886    0.0000 C   0  0
   -3.8881   -8.7018    0.0000 C   0  0
   -2.5294   -8.2599    0.0000 C   0  0
   -3.3334   -5.1756    0.0000 C   0  0
   -2.5252   -5.0049    0.0000 C   0  0
   -2.2704   -4.2211    0.0000 C   0  0
   -2.8228   -3.6073    0.0000 C   0  0
   -3.6333   -3.7825    0.0000 C   0  0
   -3.8843   -4.5662    0.0000 C   0  0
   -2.5693   -2.8223    0.0000 O   0  0
   -1.7626   -2.6494    0.0000 C   0  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9 14  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00265>
5.36653154442041

><pIC50 value against TTDR01142>
6.48017200622428

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    6.5402    0.9875    0.0000 N   0  0
    6.5391    0.1602    0.0000 C   0  0
    7.2539   -0.2527    0.0000 N   0  0
    7.2521    1.4003    0.0000 C   0  0
    7.9675    0.9912    0.0000 C   0  0
    7.9677    0.1601    0.0000 C   0  0
    8.7582   -0.0965    0.0000 N   0  0
    9.2465    0.5760    0.0000 N   0  0
    8.7578    1.2482    0.0000 C   0  0
    9.1679    1.9613    0.0000 C   0  0
    9.9940    1.9616    0.0000 C   0  0
   10.4050    2.6760    0.0000 C   0  0
    9.9911    3.3907    0.0000 C   0  0
    9.1618    3.3864    0.0000 C   0  0
    8.7545    2.6714    0.0000 C   0  0
    7.2496    2.2253    0.0000 N   0  0
   10.4013    4.1102    0.0000 F   0  0
   11.2300    2.6772    0.0000 O   0  0
    9.0114   -0.8797    0.0000 C   0  0
    8.4016   -1.4745    0.0000 C   0  0
    8.4930   -2.2760    0.0000 C   0  0
    9.8346   -0.9991    0.0000 C   0  0
   10.2401   -1.7154    0.0000 C   0  0
    9.9194   -2.5122    0.0000 C   0  0
    9.1611   -2.7369    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 22 23  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00265>
5.95860731484178

><pIC50 value against TTDR01142>
6.43179827593301

$$$$

  SciTegic12131016252D

 31 34  0  0  0  0            999 V2000
   -6.3611  -12.5541    0.0000 N   0  0
   -6.3599  -13.3815    0.0000 C   0  0
   -5.6419  -13.7944    0.0000 N   0  0
   -5.6437  -12.1414    0.0000 C   0  0
   -4.9284  -12.5505    0.0000 C   0  0
   -4.9281  -13.3815    0.0000 C   0  0
   -4.1357  -13.6359    0.0000 N   0  0
   -3.6493  -12.9656    0.0000 N   0  0
   -4.1381  -12.2935    0.0000 C   0  0
   -3.7279  -11.5803    0.0000 C   0  0
   -2.9018  -11.5801    0.0000 C   0  0
   -3.7340  -10.1553    0.0000 C   0  0
   -4.1413  -10.8703    0.0000 C   0  0
   -5.6462  -11.3164    0.0000 N   0  0
   -2.9060  -10.1505    0.0000 C   0  0
   -2.4942  -10.8667    0.0000 C   0  0
   -1.6700  -10.8671    0.0000 C   0  0
   -1.2566  -10.1521    0.0000 C   0  0
   -1.6734   -9.4353    0.0000 C   0  0
   -2.4963   -9.4384    0.0000 N   0  0
   -3.7142  -14.3452    0.0000 C   0  0
   -4.1178  -15.0647    0.0000 C   0  0
   -2.8893  -14.3348    0.0000 C   0  0
   -1.2579  -11.5818    0.0000 N   0  0
   -0.4329  -11.5823    0.0000 C   0  0
   -0.0208  -12.2970    0.0000 O   0  0
   -0.0200  -10.8681    0.0000 O   0  0
    0.8042  -12.2975    0.0000 C   0  0
    1.2163  -13.0122    0.0000 C   0  0
    1.2171  -11.5832    0.0000 C   0  0
    1.6292  -12.2958    0.0000 C   0  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 17 24  1  0
 24 25  1  0
 15 12  1  0
 25 26  1  0
  2  3  1  0
 25 27  2  0
 12 13  2  0
 26 28  1  0
 13 10  1  0
 28 29  1  0
  9 10  1  0
 28 30  1  0
  3  6  2  0
 28 31  1  0
M  END

><pIC50 value against TTDS00265>
5.49485002168009

><pIC50 value against TTDR01142>
5.72124639904717

$$$$

  SciTegic12131016252D

 20 23  0  0  0  0            999 V2000
    0.1821  -15.0162    0.0000 N   0  0
    0.1809  -15.8444    0.0000 C   0  0
    0.8966  -16.2577    0.0000 N   0  0
    0.8947  -14.6029    0.0000 C   0  0
    1.6108  -15.0125    0.0000 C   0  0
    1.6111  -15.8445    0.0000 C   0  0
    2.4044  -16.0991    0.0000 N   0  0
    2.8913  -15.4281    0.0000 N   0  0
    2.4020  -14.7552    0.0000 C   0  0
    2.8126  -14.0413    0.0000 C   0  0
    3.6396  -14.0410    0.0000 C   0  0
    2.8065  -12.6147    0.0000 C   0  0
    2.3988  -13.3305    0.0000 C   0  0
    0.8923  -13.7770    0.0000 N   0  0
    2.8263  -16.8091    0.0000 C   0  0
    3.6369  -12.6114    0.0000 C   0  0
    4.0477  -13.3269    0.0000 C   0  0
    4.8551  -13.1573    0.0000 N   0  0
    4.9433  -12.3369    0.0000 C   0  0
    4.1904  -11.9996    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 17  1  0
 16 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  END

><pIC50 value against TTDS00265>
5.08092190762393

><pIC50 value against TTDR01142>
6.82390874094432

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -6.0736   -4.8583    0.0000 N   0  0
   -6.0724   -5.6857    0.0000 C   0  0
   -5.3544   -6.0985    0.0000 N   0  0
   -5.3563   -4.4455    0.0000 C   0  0
   -4.6409   -4.8547    0.0000 C   0  0
   -4.6406   -5.6857    0.0000 C   0  0
   -3.8494   -5.9406    0.0000 N   0  0
   -3.3618   -5.2698    0.0000 N   0  0
   -3.8506   -4.5977    0.0000 C   0  0
   -3.4404   -3.8845    0.0000 C   0  0
   -2.6143   -3.8842    0.0000 C   0  0
   -2.2033   -3.1698    0.0000 C   0  0
   -2.6172   -2.4552    0.0000 C   0  0
   -3.4465   -2.4594    0.0000 C   0  0
   -3.8538   -3.1744    0.0000 C   0  0
   -5.3587   -3.6205    0.0000 N   0  0
   -3.4380   -6.6557    0.0000 C   0  0
   -3.8515   -7.3695    0.0000 C   0  0
   -2.6130   -6.6570    0.0000 C   0  0
   -1.3783   -3.1686    0.0000 C   0  0
   -0.9647   -3.8825    0.0000 O   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00265>
5.26760624017703

><pIC50 value against TTDR01142>
5.86966623150499

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.0902  -18.9166    0.0000 N   0  0
    6.0891  -19.7440    0.0000 C   0  0
    6.8039  -20.1569    0.0000 N   0  0
    6.8021  -18.5039    0.0000 C   0  0
    7.5175  -18.9130    0.0000 C   0  0
    7.5177  -19.7440    0.0000 C   0  0
    8.3082  -19.9999    0.0000 N   0  0
    8.7965  -19.3281    0.0000 N   0  0
    8.3078  -18.6560    0.0000 C   0  0
    8.7179  -17.9428    0.0000 C   0  0
    9.5440  -17.9426    0.0000 C   0  0
    9.9550  -17.2281    0.0000 C   0  0
    9.5411  -16.5135    0.0000 C   0  0
    8.7118  -16.5178    0.0000 C   0  0
    8.3045  -17.2328    0.0000 C   0  0
    6.7996  -17.6789    0.0000 N   0  0
    9.9513  -15.7977    0.0000 Cl  0  0
   10.7800  -17.2269    0.0000 O   0  0
    8.5651  -20.7840    0.0000 C   0  0  2  0  0  0
    8.0805  -21.4517    0.0000 C   0  0
    8.5658  -22.1189    0.0000 C   0  0
    9.3503  -21.8636    0.0000 O   0  0
    9.3498  -21.0386    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00265>
6.34678748622466

><pIC50 value against TTDR01142>
7.45593195564972

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
    1.2402   -6.0500    0.0000 N   0  0
    1.2391   -6.8773    0.0000 C   0  0
    1.9539   -7.2902    0.0000 N   0  0
    1.9521   -5.6372    0.0000 C   0  0
    2.6675   -6.0463    0.0000 C   0  0
    2.6677   -6.8774    0.0000 C   0  0
    3.4582   -7.1340    0.0000 N   0  0
    3.9465   -6.4615    0.0000 N   0  0
    3.4578   -5.7893    0.0000 C   0  0
    3.8679   -5.0762    0.0000 C   0  0
    4.6940   -5.0759    0.0000 C   0  0
    5.1050   -4.3615    0.0000 C   0  0
    4.6911   -3.6468    0.0000 C   0  0
    3.8618   -3.6511    0.0000 C   0  0
    3.4545   -4.3661    0.0000 C   0  0
    1.9496   -4.8122    0.0000 N   0  0
    5.1013   -2.9310    0.0000 Br  0  0
    5.9300   -4.3603    0.0000 O   0  0
    3.7133   -7.9185    0.0000 C   0  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
M  END

><pIC50 value against TTDS00265>
6.26121944151563

><pIC50 value against TTDR01142>
7.92081875395237

$$$$

  SciTegic12131016252D

 29 32  0  0  0  0            999 V2000
    8.5486   -0.8625    0.0000 N   0  0
    8.5474   -1.6898    0.0000 C   0  0
    9.2622   -2.1027    0.0000 N   0  0
    9.2604   -0.4497    0.0000 C   0  0
    9.9758   -0.8588    0.0000 C   0  0
    9.9761   -1.6899    0.0000 C   0  0
   10.7685   -1.9443    0.0000 N   0  0
   11.2549   -1.2740    0.0000 N   0  0
   10.7661   -0.6018    0.0000 C   0  0
   11.1762    0.1113    0.0000 C   0  0
   12.0024    0.1116    0.0000 C   0  0
   11.1702    1.5364    0.0000 C   0  0
   10.7629    0.8214    0.0000 C   0  0
    9.2580    0.3753    0.0000 N   0  0
   11.1899   -2.6535    0.0000 C   0  0
   10.7864   -3.3731    0.0000 C   0  0
   12.0149   -2.6432    0.0000 C   0  0
   11.9996    1.5397    0.0000 C   0  0
   12.4100    0.8250    0.0000 C   0  0
   13.2165    0.9944    0.0000 C   0  0
   13.3047    1.8139    0.0000 C   0  0
   12.5535    2.1518    0.0000 N   0  0
   12.1360    2.8633    0.0000 C   0  0
   12.5434    3.5807    0.0000 O   0  0
   11.3110    2.8574    0.0000 O   0  0
   12.1258    4.2995    0.0000 C   0  0
   12.5332    5.0154    0.0000 C   0  0
   11.3008    4.2887    0.0000 C   0  0
   11.6631    4.9853    0.0000 C   0  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 10 11  2  0
 22 23  1  0
 11 19  1  0
 23 24  1  0
 23 25  2  0
 18 12  1  0
 24 26  1  0
  2  3  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
 13 10  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00265>
6.52287874528034

><pIC50 value against TTDR01142>
6.36653154442041

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1862   -8.2367    0.0000 N   0  0
    0.1850   -9.0645    0.0000 C   0  0
    0.9001   -9.4775    0.0000 N   0  0
    0.8983   -7.8238    0.0000 C   0  0
    1.6140   -8.2331    0.0000 C   0  0
    1.6143   -9.0645    0.0000 C   0  0
    2.4070   -9.3190    0.0000 N   0  0
    2.8936   -8.6484    0.0000 N   0  0
    2.4046   -7.9760    0.0000 C   0  0
    2.8149   -7.2625    0.0000 C   0  0
    3.6414   -7.2622    0.0000 C   0  0
    2.8089   -5.8368    0.0000 C   0  0
    2.4014   -6.5521    0.0000 C   0  0
    0.8959   -6.9984    0.0000 N   0  0
    2.8286  -10.0285    0.0000 C   0  0
    2.4249  -10.7484    0.0000 C   0  0
    3.6539  -10.0182    0.0000 C   0  0
    3.6386   -5.8335    0.0000 C   0  0
    4.0492   -6.5485    0.0000 C   0  0
    4.8560   -6.3791    0.0000 N   0  0
    4.9443   -5.5593    0.0000 N   0  0
    4.1918   -5.2223    0.0000 C   0  0
    4.0222   -4.4145    0.0000 N   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDS00265>
5.7851561519523

><pIC50 value against TTDR01142>
8

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    1.5319    0.7417    0.0000 N   0  0
    1.5307   -0.0857    0.0000 C   0  0
    2.2456   -0.4985    0.0000 N   0  0
    2.2438    1.1545    0.0000 C   0  0
    2.9591    0.7453    0.0000 C   0  0
    2.9594   -0.0857    0.0000 C   0  0
    3.7499   -0.3423    0.0000 N   0  0
    4.2382    0.3302    0.0000 N   0  0
    3.7494    1.0023    0.0000 C   0  0
    4.1596    1.7155    0.0000 C   0  0
    4.9857    1.7158    0.0000 C   0  0
    5.3967    2.4302    0.0000 C   0  0
    4.9828    3.1448    0.0000 C   0  0
    4.1535    3.1406    0.0000 C   0  0
    3.7462    2.4256    0.0000 C   0  0
    2.2413    1.9795    0.0000 N   0  0
    6.2217    2.4314    0.0000 O   0  0
    3.7371    3.8528    0.0000 F   0  0
    4.0072   -1.1273    0.0000 C   0  0
    3.5225   -1.7948    0.0000 C   0  0
    4.0076   -2.4622    0.0000 C   0  0
    4.7922   -2.2070    0.0000 C   0  0
    4.7918   -1.3820    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00265>
5

><pIC50 value against TTDR01142>
6.03668448861389

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    7.0231   -6.5870    0.0000 N   0  0
    7.0219   -7.4142    0.0000 C   0  0
    7.7366   -7.8271    0.0000 N   0  0
    7.7348   -6.1742    0.0000 C   0  0
    8.4501   -6.5833    0.0000 C   0  0
    8.4504   -7.4143    0.0000 C   0  0
    9.2428   -7.6687    0.0000 N   0  0
    9.7291   -6.9985    0.0000 N   0  0
    9.2404   -6.3263    0.0000 C   0  0
    9.6504   -5.6133    0.0000 C   0  0
   10.4766   -5.6130    0.0000 C   0  0
    9.6444   -4.1883    0.0000 C   0  0
    9.2372   -4.9032    0.0000 C   0  0
    7.7324   -5.3493    0.0000 N   0  0
   10.4724   -4.1836    0.0000 C   0  0
   10.8842   -4.8996    0.0000 C   0  0
   11.7083   -4.9000    0.0000 C   0  0
   12.1217   -4.1852    0.0000 C   0  0
   11.7048   -3.4683    0.0000 C   0  0
   10.8821   -3.4714    0.0000 N   0  0
    9.6641   -8.3778    0.0000 C   0  0
    9.2607   -9.0974    0.0000 C   0  0
   10.4891   -8.3675    0.0000 C   0  0
   12.1149   -2.7525    0.0000 N   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00265>
7.48148606012211

><pIC50 value against TTDR01142>
7.85387196432176

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    0.2777  -24.3416    0.0000 N   0  0
    0.2766  -25.1690    0.0000 C   0  0
    0.9914  -25.5819    0.0000 N   0  0
    0.9896  -23.9289    0.0000 C   0  0
    1.7050  -24.3380    0.0000 C   0  0
    1.7052  -25.1690    0.0000 C   0  0
    2.4957  -25.4256    0.0000 N   0  0
    2.9840  -24.7531    0.0000 N   0  0
    2.4953  -24.0810    0.0000 C   0  0
    2.9054  -23.3678    0.0000 C   0  0
    3.7315  -23.3676    0.0000 C   0  0
    4.1425  -22.6531    0.0000 C   0  0
    3.7286  -21.9385    0.0000 C   0  0
    2.8993  -21.9428    0.0000 C   0  0
    2.4920  -22.6578    0.0000 C   0  0
    0.9871  -23.1039    0.0000 N   0  0
    4.1388  -21.2227    0.0000 F   0  0
    4.9675  -22.6519    0.0000 O   0  0
    2.7503  -26.2143    0.0000 C   0  0
    2.2656  -26.8819    0.0000 C   0  0
    2.7507  -27.5492    0.0000 C   0  0
    3.5353  -27.2940    0.0000 C   0  0
    3.5350  -26.4691    0.0000 C   0  0
    4.2029  -27.7787    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
 22 24  1  0
M  END

><pIC50 value against TTDS00265>
6.08884239126002

><pIC50 value against TTDR01142>
6.97061622231479

$$$$

          11280715172D 1   1.00000     0.00000     0

 21 24  0     0  0            999 V2000
   -0.2875   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2833   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7083   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167    0.2708    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.4208    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9958   -2.2125    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1333   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417    1.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4125    1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1250    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8458    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  5  1  0     0  0
 10  6  2  0     0  0
 11  8  2  0     0  0
 12  9  2  0     0  0
 13 18  1  0     0  0
 14  7  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 14  1  0     0  0
 18 15  1  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 20  1  0     0  0
 13 17  1  0     0  0
  5  2  2  0     0  0
 12 11  1  0     0  0
 19 21  2  0     0  0
M  END

><pIC50 value against TTDS00265>
5.19382002601611

><pIC50 value against TTDR01142>
6.63827216398241

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   -5.6353  -19.5371    0.0000 N   0  0
   -5.6365  -20.3651    0.0000 C   0  0
   -4.9210  -20.7783    0.0000 N   0  0
   -4.9229  -19.1239    0.0000 C   0  0
   -4.2069  -19.5334    0.0000 C   0  0
   -4.2066  -20.3651    0.0000 C   0  0
   -3.4135  -20.6198    0.0000 N   0  0
   -2.9267  -19.9489    0.0000 N   0  0
   -3.4159  -19.2762    0.0000 C   0  0
   -3.0054  -18.5624    0.0000 C   0  0
   -4.9253  -18.2982    0.0000 N   0  0
   -2.9917  -21.3295    0.0000 C   0  0
   -3.3956  -22.0497    0.0000 C   0  0
   -2.1661  -21.3192    0.0000 C   0  0
   -2.1882  -18.4739    0.0000 S   0  0
   -3.3431  -17.8097    0.0000 C   0  0
   -2.7323  -17.2577    0.0000 C   0  0
   -2.0207  -17.6698    0.0000 C   0  0
   -1.3101  -17.2597    0.0000 C   0  0
   -1.3099  -16.4376    0.0000 C   0  0
   -2.0262  -16.0273    0.0000 C   0  0
   -2.7339  -16.4398    0.0000 C   0  0
   -2.0294  -15.2016    0.0000 C   0  0
   -1.3159  -14.7860    0.0000 O   0  0
  7 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
 10 15  1  0
  1  2  2  0
  5  4  2  0
 15 18  1  0
 17 16  1  0
 16 10  2  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 22 17  1  0
  5  6  1  0
 21 23  1  0
  4 11  1  0
 23 24  2  0
M  END

><pIC50 value against TTDS00265>
5.34678748622466

><pIC50 value against TTDR01142>
6.54060751224077

$$$$

  SciTegic12131016252D

 27 30  0  0  0  0            999 V2000
    0.0736   -5.3083    0.0000 N   0  0
    0.0724   -6.1357    0.0000 C   0  0
    0.7872   -6.5485    0.0000 N   0  0
    0.7854   -4.8955    0.0000 C   0  0
    1.5008   -5.3047    0.0000 C   0  0
    1.5011   -6.1357    0.0000 C   0  0
    2.2923   -6.3906    0.0000 N   0  0
    2.7799   -5.7198    0.0000 N   0  0
    2.2911   -5.0477    0.0000 C   0  0
    2.7012   -4.3345    0.0000 C   0  0
    3.5274   -4.3342    0.0000 C   0  0
    3.9384   -3.6198    0.0000 C   0  0
    3.5244   -2.9052    0.0000 C   0  0
    2.6952   -2.9094    0.0000 C   0  0
    2.2879   -3.6244    0.0000 C   0  0
    0.7830   -4.0705    0.0000 N   0  0
    2.7037   -7.1057    0.0000 C   0  0
    2.2901   -7.8195    0.0000 C   0  0
    3.5287   -7.1070    0.0000 C   0  0
    4.7634   -3.6186    0.0000 C   0  0
    5.1769   -4.3325    0.0000 O   0  0
    5.1748   -2.9035    0.0000 N   0  0
    5.9998   -2.9023    0.0000 C   0  0
    6.4852   -3.5639    0.0000 S   0  0
    7.2694   -3.3079    0.0000 C   0  0
    7.2682   -2.4828    0.0000 C   0  0
    6.4832   -2.2291    0.0000 N   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 20 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
M  END

><pIC50 value against TTDS00265>
7.09691001300806

><pIC50 value against TTDR01142>
6.46980030179692

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    0.9819    0.7042    0.0000 N   0  0
    0.9807   -0.1232    0.0000 C   0  0
    1.6956   -0.5360    0.0000 N   0  0
    1.6937    1.1170    0.0000 C   0  0
    2.4091    0.7078    0.0000 C   0  0
    2.4094   -0.1232    0.0000 C   0  0
    3.1999   -0.3790    0.0000 N   0  0
    3.6882    0.2927    0.0000 N   0  0
    3.1994    0.9648    0.0000 C   0  0
    3.6096    1.6780    0.0000 C   0  0
    4.4357    1.6783    0.0000 C   0  0
    4.8467    2.3927    0.0000 C   0  0
    4.4328    3.1073    0.0000 C   0  0
    3.6035    3.1031    0.0000 C   0  0
    3.1962    2.3881    0.0000 C   0  0
    1.6913    1.9420    0.0000 N   0  0
    5.6717    2.3939    0.0000 O   0  0
    4.8429    3.8232    0.0000 O   0  0
    5.6679    3.8259    0.0000 C   0  0
    6.0853    1.6800    0.0000 C   0  0
    3.4531   -1.1605    0.0000 C   0  0
    2.9685   -1.8282    0.0000 C   0  0
    3.4537   -2.4954    0.0000 C   0  0
    4.2383   -2.2401    0.0000 C   0  0
    4.2378   -1.4151    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00265>
5.60205999132796

><pIC50 value against TTDR01142>
6.33441900898205

$$$$

  SciTegic12131016252D

 25 27  0  0  0  0            999 V2000
   12.4861  -25.2541    0.0000 N   0  0
   12.4849  -26.0815    0.0000 C   0  0
   13.1997  -26.4944    0.0000 N   0  0
   13.1979  -24.8414    0.0000 C   0  0
   13.9133  -25.2505    0.0000 C   0  0
   13.9136  -26.0815    0.0000 C   0  0
   14.7041  -26.3374    0.0000 N   0  0
   15.1924  -25.6656    0.0000 N   0  0
   14.7036  -24.9935    0.0000 C   0  0
   15.1137  -24.2803    0.0000 C   0  0
   15.9399  -24.2801    0.0000 C   0  0
   16.3509  -23.5656    0.0000 C   0  0
   15.9369  -22.8510    0.0000 C   0  0
   15.1077  -22.8553    0.0000 C   0  0
   14.7004  -23.5703    0.0000 C   0  0
   13.1955  -24.0164    0.0000 N   0  0
   15.1046  -27.0586    0.0000 C   0  0
   15.9295  -27.0724    0.0000 C   0  0  1  0  0  0
   17.1759  -23.5644    0.0000 O   0  0
   16.3471  -22.1352    0.0000 O   0  0
   17.1721  -22.1325    0.0000 C   0  0
   17.5894  -24.2783    0.0000 C   0  0
   16.3538  -26.3649    0.0000 C   0  0
   16.3300  -27.7937    0.0000 C   0  0
   17.1549  -27.8074    0.0000 O   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 19 22  1  0
 10 11  2  0
 18 23  1  1
 18 24  1  0
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00265>
5.92081875395237

><pIC50 value against TTDR01142>
6.18045606445813

$$$$
