cdk2.sdf

ZINC03814457
                    3D
 Structure written by MMmdl.
 30 31  0  0  1  0            999 V2000
    5.4230   -0.4412    0.7616 C   0  0  0  0  0  0
    4.2434    0.3667    0.1880 C   0  0  0  0  0  0
    4.5978    0.9630   -1.1852 C   0  0  0  0  0  0
    2.9575   -0.4703    0.1074 C   0  0  0  0  0  0
    2.9988   -1.6999    0.0580 O   0  0  0  0  0  0
    1.6357    0.2975    0.0804 C   0  0  0  0  0  0
    0.5374   -0.6063    0.0692 O   0  0  0  0  0  0
   -0.7229   -0.0532    0.0310 C   0  0  0  0  0  0
   -1.8848   -0.8592   -0.0106 C   0  0  0  0  0  0
   -3.1098   -0.1432   -0.0466 C   0  0  0  0  0  0
   -4.0854   -1.1212   -0.0831 N   0  0  0  0  0  0
   -3.4330   -2.2959   -0.0687 C   0  0  0  0  0  0
   -2.1041   -2.2310   -0.0241 N   0  0  0  0  0  0
   -3.2721    1.2054   -0.0433 N   0  0  0  0  0  0
   -2.0919    1.8123   -0.0064 C   0  0  0  0  0  0
   -0.8677    1.2990    0.0350 N   0  0  0  0  0  0
   -2.1448    3.1672   -0.0074 N   0  0  0  0  0  0
    5.7118   -1.2538    0.0931 H   0  0  0  0  0  0
    6.2974    0.1913    0.9136 H   0  0  0  0  0  0
    5.1671   -0.8852    1.7247 H   0  0  0  0  0  0
    4.0364    1.1881    0.8743 H   0  0  0  0  0  0
    5.4832    1.5956   -1.1194 H   0  0  0  0  0  0
    4.8059    0.1785   -1.9146 H   0  0  0  0  0  0
    3.7887    1.5777   -1.5810 H   0  0  0  0  0  0
    1.6085    0.9288   -0.8080 H   0  0  0  0  0  0
    1.5821    0.9425    0.9579 H   0  0  0  0  0  0
   -5.0816   -0.9900   -0.1173 H   0  0  0  0  0  0
   -3.9506   -3.2459   -0.0915 H   0  0  0  0  0  0
   -3.0380    3.6039    0.1519 H   0  0  0  0  0  0
   -1.3036    3.6737    0.2145 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  8 16  2  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 29  1  0  0  0
 17 30  1  0  0  0
M  END
> <id>
ZINC03814457

> <Cluster>
1

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-78.6454

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000213629

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814459
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    3.2069    2.4332    0.1683 C   0  0  0  0  0  0
    3.9680    1.3361    0.0191 N   0  0  0  0  0  0
    3.0936    0.2661   -0.0051 C   0  0  0  0  0  0
    1.8080    0.8502    0.1384 C   0  0  0  0  0  0
    1.8933    2.2332    0.2504 N   0  0  0  0  0  0
    0.7321   -0.0685    0.1386 C   0  0  0  0  0  0
    1.0086   -1.3940    0.0148 N   0  0  0  0  0  0
    2.2734   -1.7772   -0.1068 C   0  0  0  0  0  0
    3.3866   -1.0536   -0.1367 N   0  0  0  0  0  0
    2.4572   -3.1158   -0.2204 N   0  0  0  0  0  0
   -0.5735    0.3558    0.2686 O   0  0  0  0  0  0
   -1.5971   -0.6310    0.2422 C   0  0  0  0  0  0
   -2.9575    0.0650    0.3723 C   0  0  2  0  0  0
   -4.1165   -0.8888    0.6548 C   0  0  0  0  0  0
   -5.3322   -0.1496    0.1130 C   0  0  0  0  0  0
   -4.7364    0.9594   -0.7584 C   0  0  0  0  0  0
   -3.3578    0.6367   -0.8635 O   0  0  0  0  0  0
    3.6300    3.4278    0.2204 H   0  0  0  0  0  0
    4.9699    1.3070   -0.0571 H   0  0  0  0  0  0
    3.3600   -3.4373   -0.5285 H   0  0  0  0  0  0
    1.6460   -3.6786   -0.4180 H   0  0  0  0  0  0
   -1.4556   -1.3123    1.0829 H   0  0  0  0  0  0
   -1.5595   -1.2189   -0.6765 H   0  0  0  0  0  0
   -2.9193    0.8386    1.1419 H   0  0  0  0  0  0
   -4.2043   -1.1389    1.7124 H   0  0  0  0  0  0
   -3.9777   -1.8177    0.0998 H   0  0  0  0  0  0
   -5.9676   -0.8188   -0.4679 H   0  0  0  0  0  0
   -5.9361    0.2761    0.9151 H   0  0  0  0  0  0
   -5.2028    1.0183   -1.7422 H   0  0  0  0  0  0
   -4.8426    1.9307   -0.2727 H   0  0  0  0  0  0
  1  5  2  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  9  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 20  1  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
M  END
> <id>
ZINC03814459

> <Cluster>
2

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
13_S_17_12_14_24

> <r_mmffld_Potential_Energy-OPLS_2005>
-67.4705

> <r_mmffld_RMS_Derivative-OPLS_2005>
9.48919e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814460
                    3D
 Structure written by MMmdl.
 30 32  0  0  1  0            999 V2000
    3.3194   -2.5066    0.0843 C   0  0  0  0  0  0
    4.1145   -1.4610   -0.1995 N   0  0  0  0  0  0
    3.3024   -0.3435   -0.1656 C   0  0  0  0  0  0
    2.0148   -0.8475    0.1540 C   0  0  0  0  0  0
    2.0369   -2.2280    0.3112 N   0  0  0  0  0  0
    0.9970    0.1295    0.2432 C   0  0  0  0  0  0
    1.3206    1.4309    0.0252 N   0  0  0  0  0  0
    2.5804    1.7382   -0.2609 C   0  0  0  0  0  0
    3.6434    0.9522   -0.3882 N   0  0  0  0  0  0
    2.8175    3.0587   -0.4559 N   0  0  0  0  0  0
   -0.3031   -0.2181    0.5456 O   0  0  0  0  0  0
   -1.2774    0.8172    0.5722 C   0  0  0  0  0  0
   -2.6317    0.1830    0.9135 C   0  0  1  0  0  0
   -3.8036    1.1841    0.9337 C   0  0  0  0  0  0
   -4.9476    0.5099    0.1612 C   0  0  0  0  0  0
   -4.2606   -0.6554   -0.5236 C   0  0  0  0  0  0
   -4.7986   -1.3641   -1.3655 O   0  0  0  0  0  0
   -3.0155   -0.7920   -0.0881 N   0  0  0  0  0  0
    3.6926   -3.5215    0.1277 H   0  0  0  0  0  0
    5.1005   -1.4934   -0.3946 H   0  0  0  0  0  0
    2.0224    3.6654   -0.5719 H   0  0  0  0  0  0
    3.6977    3.3217   -0.8681 H   0  0  0  0  0  0
   -1.0170    1.5627    1.3256 H   0  0  0  0  0  0
   -1.3252    1.3193   -0.3962 H   0  0  0  0  0  0
   -2.5677   -0.3307    1.8744 H   0  0  0  0  0  0
   -4.0962    1.4367    1.9533 H   0  0  0  0  0  0
   -3.5279    2.1149    0.4357 H   0  0  0  0  0  0
   -5.4105    1.1759   -0.5673 H   0  0  0  0  0  0
   -5.7190    0.1278    0.8301 H   0  0  0  0  0  0
   -2.3825   -1.5024   -0.4255 H   0  0  0  0  0  0
  1  5  2  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  9  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 30  1  0  0  0
M  END
> <id>
ZINC03814460

> <Cluster>
2

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
13_R_18_12_14_25

> <r_mmffld_Potential_Energy-OPLS_2005>
-89.4303

> <r_mmffld_RMS_Derivative-OPLS_2005>
5.17485e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC00023543
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    3.4176    2.4901   -0.1677 C   0  0  0  0  0  0
    4.2194    1.4232   -0.0125 N   0  0  0  0  0  0
    3.3861    0.3210    0.0175 C   0  0  0  0  0  0
    2.0796    0.8557   -0.1302 C   0  0  0  0  0  0
    2.1121    2.2406   -0.2464 N   0  0  0  0  0  0
    1.0394   -0.1027   -0.1276 C   0  0  0  0  0  0
    1.3640   -1.4153    0.0114 N   0  0  0  0  0  0
    2.6422   -1.7506    0.1351 C   0  0  0  0  0  0
    3.7278   -0.9858    0.1590 N   0  0  0  0  0  0
    2.8754   -3.0804    0.2610 N   0  0  0  0  0  0
   -0.2817    0.2733   -0.2613 O   0  0  0  0  0  0
   -1.2715   -0.7482   -0.2401 C   0  0  0  0  0  0
   -2.6608   -0.1052   -0.3894 C   0  0  0  0  0  0
   -2.9869    0.8301    0.7938 C   0  0  0  0  0  0
   -4.3813    1.4627    0.6518 C   0  0  0  0  0  0
   -5.4676    0.3876    0.4955 C   0  0  0  0  0  0
   -5.1545   -0.5453   -0.6843 C   0  0  0  0  0  0
   -3.7597   -1.1767   -0.5397 C   0  0  0  0  0  0
    3.8033    3.4995   -0.2259 H   0  0  0  0  0  0
    5.2219    1.4320    0.0622 H   0  0  0  0  0  0
    3.7926   -3.3723    0.5557 H   0  0  0  0  0  0
    2.0863   -3.6784    0.4440 H   0  0  0  0  0  0
   -1.0955   -1.4435   -1.0628 H   0  0  0  0  0  0
   -1.2173   -1.3147    0.6913 H   0  0  0  0  0  0
   -2.6493    0.4926   -1.3022 H   0  0  0  0  0  0
   -2.9318    0.2736    1.7302 H   0  0  0  0  0  0
   -2.2363    1.6189    0.8630 H   0  0  0  0  0  0
   -4.3943    2.1262   -0.2141 H   0  0  0  0  0  0
   -4.5964    2.0865    1.5201 H   0  0  0  0  0  0
   -6.4404    0.8590    0.3505 H   0  0  0  0  0  0
   -5.5414   -0.1952    1.4148 H   0  0  0  0  0  0
   -5.2073    0.0155   -1.6186 H   0  0  0  0  0  0
   -5.9119   -1.3272   -0.7514 H   0  0  0  0  0  0
   -3.5523   -1.8037   -1.4078 H   0  0  0  0  0  0
   -3.7487   -1.8394    0.3269 H   0  0  0  0  0  0
  1  5  2  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  9  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
M  END
> <id>
ZINC00023543

> <Cluster>
3

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-70.2463

> <r_mmffld_RMS_Derivative-OPLS_2005>
6.35949e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814458
                    3D
 Structure written by MMmdl.
 33 35  0  0  1  0            999 V2000
   -3.3613   -2.4981   -0.1524 C   0  0  0  0  0  0
   -4.1672   -1.4319   -0.0142 N   0  0  0  0  0  0
   -3.3369   -0.3275    0.0144 C   0  0  0  0  0  0
   -2.0277   -0.8600   -0.1160 C   0  0  0  0  0  0
   -2.0557   -2.2460   -0.2205 N   0  0  0  0  0  0
   -0.9899    0.1011   -0.1117 C   0  0  0  0  0  0
   -1.3193    1.4140    0.0130 N   0  0  0  0  0  0
   -2.5995    1.7470    0.1215 C   0  0  0  0  0  0
   -3.6833    0.9796    0.1414 N   0  0  0  0  0  0
   -2.8371    3.0772    0.2339 N   0  0  0  0  0  0
    0.3334   -0.2726   -0.2296 O   0  0  0  0  0  0
    1.3203    0.7517   -0.2067 C   0  0  0  0  0  0
    2.7113    0.1095   -0.3385 C   0  0  1  0  0  0
    3.8196    1.1721   -0.4643 C   0  0  0  0  0  0
    5.2017    0.5342   -0.7016 C   0  0  0  0  0  0
    5.4426   -0.6648    0.1970 C   0  0  0  0  0  0
    4.4658   -1.2787    0.8857 C   0  0  0  0  0  0
    3.0106   -0.8474    0.8374 C   0  0  0  0  0  0
   -3.7439   -3.5089   -0.2059 H   0  0  0  0  0  0
   -5.1703   -1.4425    0.0507 H   0  0  0  0  0  0
   -2.0511    3.6786    0.4192 H   0  0  0  0  0  0
   -3.7577    3.3692    0.5176 H   0  0  0  0  0  0
    1.2565    1.3242    0.7204 H   0  0  0  0  0  0
    1.1512    1.4415   -1.0355 H   0  0  0  0  0  0
    2.7159   -0.4764   -1.2591 H   0  0  0  0  0  0
    3.5943    1.8653   -1.2757 H   0  0  0  0  0  0
    3.8483    1.7686    0.4487 H   0  0  0  0  0  0
    5.2922    0.2036   -1.7369 H   0  0  0  0  0  0
    5.9856    1.2737   -0.5351 H   0  0  0  0  0  0
    6.4576   -1.0308    0.2606 H   0  0  0  0  0  0
    4.7020   -2.1203    1.5212 H   0  0  0  0  0  0
    2.7686   -0.3729    1.7890 H   0  0  0  0  0  0
    2.3797   -1.7340    0.7596 H   0  0  0  0  0  0
  1  5  2  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  9  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  6  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 15 29  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 32  1  0  0  0
 18 33  1  0  0  0
M  END
> <id>
ZINC03814458

> <Cluster>
3

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
13_S_12_18_14_25

> <r_mmffld_Potential_Energy-OPLS_2005>
-72.9091

> <r_mmffld_RMS_Derivative-OPLS_2005>
6.51479e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC01641925
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
    3.9330    3.4393   -0.0359 C   0  0  0  0  0  0
    2.5640    2.9665   -0.0167 N   0  0  0  0  0  0
    1.4133    3.7240    0.0347 C   0  0  0  0  0  0
    0.2970    3.0436    0.0401 N   0  0  0  0  0  0
    0.7198    1.7207   -0.0120 C   0  0  0  0  0  0
    2.1374    1.6517   -0.0492 C   0  0  0  0  0  0
    2.8955    0.5216   -0.1046 N   0  0  0  0  0  0
    2.1309   -0.5674   -0.1198 C   0  0  0  0  0  0
    0.7974   -0.6560   -0.0898 N   0  0  0  0  0  0
    0.0519    0.4735   -0.0352 C   0  0  0  0  0  0
   -1.2901    0.3971   -0.0039 N   0  0  0  0  0  0
   -2.0610   -0.8309   -0.0042 C   0  0  0  0  0  0
   -3.5500   -0.5616   -0.0009 C   0  0  0  0  0  0
   -4.3168   -0.8193    1.1539 C   0  0  0  0  0  0
   -5.7003   -0.5538    1.1562 C   0  0  0  0  0  0
   -6.3193   -0.0281    0.0052 C   0  0  0  0  0  0
   -5.5543    0.2331   -1.1483 C   0  0  0  0  0  0
   -4.1709   -0.0321   -1.1509 C   0  0  0  0  0  0
    2.8269   -1.7443   -0.1746 N   0  0  0  0  0  0
    2.3177   -3.0815    0.0593 C   0  0  0  0  0  0
    3.3671   -4.1111   -0.3660 C   0  0  0  0  0  0
    4.5619   -3.8638    0.3534 O   0  0  0  0  0  0
    4.3627    3.2685   -1.0233 H   0  0  0  0  0  0
    3.9743    4.5033    0.1971 H   0  0  0  0  0  0
    4.5188    2.8897    0.7019 H   0  0  0  0  0  0
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   -1.7849   -1.4301    0.8648 H   0  0  0  0  0  0
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    3.8307   -1.6693   -0.0739 H   0  0  0  0  0  0
    2.0749   -3.1912    1.1170 H   0  0  0  0  0  0
    1.3940   -3.2297   -0.5020 H   0  0  0  0  0  0
    3.0129   -5.1220   -0.1591 H   0  0  0  0  0  0
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    5.2159   -4.4884    0.0793 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  5 10  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 18  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
M  END
> <id>
ZINC01641925

> <Cluster>
3

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-42.2404

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000120409

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC01649340
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
   -1.5341    4.5270    2.3801 C   0  0  0  0  0  0
   -1.5780    4.7060    0.8558 C   0  0  0  0  0  0
   -1.0168    3.4922    0.0913 C   0  0  2  0  0  0
   -0.9120    3.7418   -1.4222 C   0  0  0  0  0  0
   -2.2045    3.9814   -1.9526 O   0  0  0  0  0  0
   -1.8270    2.3081    0.3247 N   0  0  0  0  0  0
   -1.4266    1.0022    0.2139 C   0  0  0  0  0  0
   -0.1111    0.7644    0.2194 N   0  0  0  0  0  0
    0.3408   -0.5076    0.1165 C   0  0  0  0  0  0
   -0.6061   -1.5525    0.0004 C   0  0  0  0  0  0
   -1.9668   -1.1456    0.0045 C   0  0  0  0  0  0
   -2.4281    0.1329    0.1077 N   0  0  0  0  0  0
   -2.6966   -2.3179   -0.1187 N   0  0  0  0  0  0
   -1.7530   -3.3228   -0.1860 C   0  0  0  0  0  0
   -0.5072   -2.9322   -0.1227 N   0  0  0  0  0  0
   -4.1446   -2.4607   -0.1654 C   0  0  0  0  0  0
   -4.5980   -3.0563   -1.5071 C   0  0  0  0  0  0
   -4.6575   -3.2788    1.0296 C   0  0  0  0  0  0
    1.6618   -0.7571    0.1235 N   0  0  0  0  0  0
    2.7036    0.2401    0.2759 C   0  0  0  0  0  0
    4.0867   -0.3686    0.1957 C   0  0  0  0  0  0
    4.9237   -0.3845    1.3302 C   0  0  0  0  0  0
    6.2060   -0.9626    1.2535 C   0  0  0  0  0  0
    6.6537   -1.5274    0.0433 C   0  0  0  0  0  0
    5.8185   -1.5144   -1.0908 C   0  0  0  0  0  0
    4.5362   -0.9366   -1.0145 C   0  0  0  0  0  0
   -0.5163    4.3450    2.7252 H   0  0  0  0  0  0
   -1.9075    5.4159    2.8881 H   0  0  0  0  0  0
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   -4.2288   -4.0721   -1.6485 H   0  0  0  0  0  0
   -5.6862   -3.0891   -1.5706 H   0  0  0  0  0  0
   -4.2424   -2.4515   -2.3424 H   0  0  0  0  0  0
   -4.2908   -4.3051    1.0094 H   0  0  0  0  0  0
   -4.3436   -2.8299    1.9730 H   0  0  0  0  0  0
   -5.7473   -3.3180    1.0359 H   0  0  0  0  0  0
    1.9968   -1.7095    0.0807 H   0  0  0  0  0  0
    2.5995    0.9949   -0.5051 H   0  0  0  0  0  0
    2.5723    0.7540    1.2295 H   0  0  0  0  0  0
    4.5852    0.0444    2.2626 H   0  0  0  0  0  0
    6.8461   -0.9731    2.1239 H   0  0  0  0  0  0
    7.6375   -1.9700   -0.0149 H   0  0  0  0  0  0
    6.1618   -1.9469   -2.0194 H   0  0  0  0  0  0
    3.8980   -0.9270   -1.8866 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7 12  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
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 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 26  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
M  END
> <id>
ZINC01649340

> <Cluster>
3

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
3_R_6_4_2_32

> <r_mmffld_Potential_Energy-OPLS_2005>
-33.4734

> <r_mmffld_RMS_Derivative-OPLS_2005>
7.14544e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC01487345
                    3D
 Structure written by MMmdl.
 57 59  0  0  1  0            999 V2000
   -4.3816    3.9173    1.5082 C   0  0  0  0  0  0
   -4.0548    3.1862    0.1970 C   0  0  0  0  0  0
   -4.4070    4.0318   -1.0364 C   0  0  0  0  0  0
   -2.6607    2.7684    0.1638 N   0  0  0  0  0  0
   -1.5423    3.5765    0.1969 C   0  0  0  0  0  0
   -0.3946    2.9524    0.1544 N   0  0  0  0  0  0
   -0.7566    1.6134    0.0871 C   0  0  0  0  0  0
   -2.1681    1.4747    0.0914 C   0  0  0  0  0  0
   -2.8646    0.3066    0.0350 N   0  0  0  0  0  0
   -2.0576   -0.7584   -0.0268 C   0  0  0  0  0  0
   -0.7180   -0.7602   -0.0380 N   0  0  0  0  0  0
   -0.0301    0.4032    0.0173 C   0  0  0  0  0  0
    1.3141    0.3924    0.0064 N   0  0  0  0  0  0
    2.1434   -0.7936   -0.0877 C   0  0  0  0  0  0
    3.6187   -0.4612   -0.0294 C   0  0  0  0  0  0
    4.4459   -0.6919   -1.1459 C   0  0  0  0  0  0
    5.8168   -0.3713   -1.0920 C   0  0  0  0  0  0
    6.3779    0.1873    0.0838 C   0  0  0  0  0  0
    5.5401    0.4150    1.1936 C   0  0  0  0  0  0
    4.1698    0.0950    1.1416 C   0  0  0  0  0  0
    7.7046    0.5309    0.2239 O   0  0  0  0  0  0
    8.5751    0.3009   -0.8740 C   0  0  0  0  0  0
   -2.6787   -2.0020   -0.0858 N   0  0  0  0  0  0
   -1.9441   -3.2649   -0.1710 C   0  0  0  0  0  0
   -1.3896   -3.7004    1.1942 C   0  0  0  0  0  0
   -2.4192   -4.2803    1.9723 O   0  0  0  0  0  0
   -4.1315   -2.1777   -0.0679 C   0  0  0  0  0  0
   -4.7611   -1.8940   -1.4403 C   0  0  0  0  0  0
   -4.5724   -3.0030   -2.2987 O   0  0  0  0  0  0
   -5.4434    4.1591    1.5653 H   0  0  0  0  0  0
   -4.1436    3.2948    2.3718 H   0  0  0  0  0  0
   -3.8257    4.8500    1.6052 H   0  0  0  0  0  0
   -4.6663    2.2825    0.1630 H   0  0  0  0  0  0
   -4.1879    3.4894   -1.9571 H   0  0  0  0  0  0
   -5.4691    4.2783   -1.0495 H   0  0  0  0  0  0
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   -1.6078    4.6544    0.2542 H   0  0  0  0  0  0
    1.8264    1.2635    0.0221 H   0  0  0  0  0  0
    1.8981   -1.4723    0.7306 H   0  0  0  0  0  0
    1.9119   -1.3210   -1.0144 H   0  0  0  0  0  0
    4.0325   -1.1144   -2.0503 H   0  0  0  0  0  0
    6.4166   -0.5634   -1.9680 H   0  0  0  0  0  0
    5.9572    0.8394    2.0951 H   0  0  0  0  0  0
    3.5440    0.2751    2.0039 H   0  0  0  0  0  0
    8.6195   -0.7580   -1.1324 H   0  0  0  0  0  0
    8.2718    0.8754   -1.7502 H   0  0  0  0  0  0
    9.5832    0.6168   -0.6059 H   0  0  0  0  0  0
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   -4.3501   -0.9892   -1.8897 H   0  0  0  0  0  0
   -4.8099   -2.7481   -3.1760 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7 12  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 20  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END
> <id>
ZINC01487345

> <Cluster>
3

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-23.1357

> <r_mmffld_RMS_Derivative-OPLS_2005>
8.18592e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814479
                    3D
 Structure written by MMmdl.
 35 36  0  0  1  0            999 V2000
   -5.4578   -0.3830   -0.4997 C   0  0  0  0  0  0
   -5.1572    0.5631    0.6729 C   0  0  0  0  0  0
   -3.7716    1.2128    0.5228 C   0  0  0  0  0  0
   -2.6579    0.1556    0.3800 C   0  0  0  0  0  0
   -2.9714   -0.7924   -0.7966 C   0  0  0  0  0  0
   -4.3565   -1.4437   -0.6490 C   0  0  0  0  0  0
   -1.2780    0.8173    0.2258 C   0  0  0  0  0  0
   -0.2729   -0.1908    0.2522 O   0  0  0  0  0  0
    1.0465    0.1950    0.1150 C   0  0  0  0  0  0
    2.0599   -0.7815    0.1274 C   0  0  0  0  0  0
    3.3787   -0.2943   -0.0212 C   0  0  0  0  0  0
    3.6372    1.0140   -0.1583 N   0  0  0  0  0  0
    2.5958    1.8254   -0.1473 C   0  0  0  0  0  0
    1.3227    1.5100   -0.0281 N   0  0  0  0  0  0
    2.8676    3.1483   -0.2829 N   0  0  0  0  0  0
    4.4709   -1.0649   -0.0437 N   0  0  0  0  0  0
    1.6556   -2.1634    0.2889 N   0  0  0  0  0  0
    2.5426   -2.9908    0.3112 O   0  0  0  0  0  0
   -6.4237   -0.8671   -0.3502 H   0  0  0  0  0  0
   -5.5410    0.1918   -1.4232 H   0  0  0  0  0  0
   -5.2025    0.0090    1.6115 H   0  0  0  0  0  0
   -5.9256    1.3348    0.7341 H   0  0  0  0  0  0
   -3.5732    1.8495    1.3860 H   0  0  0  0  0  0
   -3.7707    1.8692   -0.3487 H   0  0  0  0  0  0
   -2.6394   -0.4351    1.2974 H   0  0  0  0  0  0
   -2.9264   -0.2412   -1.7369 H   0  0  0  0  0  0
   -2.2107   -1.5715   -0.8627 H   0  0  0  0  0  0
   -4.3604   -2.1014    0.2215 H   0  0  0  0  0  0
   -4.5639   -2.0764   -1.5128 H   0  0  0  0  0  0
   -1.1115    1.5201    1.0441 H   0  0  0  0  0  0
   -1.2328    1.3789   -0.7091 H   0  0  0  0  0  0
    2.0968    3.7502   -0.5178 H   0  0  0  0  0  0
    3.7895    3.3893   -0.6062 H   0  0  0  0  0  0
    4.3952   -2.0553    0.1392 H   0  0  0  0  0  0
    5.3861   -0.6448   -0.0478 H   0  0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 14  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
M  END
> <id>
ZINC03814479

> <Cluster>
4

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-112.542

> <r_mmffld_RMS_Derivative-OPLS_2005>
8.83166e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814467
                    3D
 Structure written by MMmdl.
 29 31  0  0  1  0            999 V2000
   -5.4774   -1.5130    0.0559 C   0  0  0  0  0  0
   -4.0735   -1.7267    0.0634 O   0  0  0  0  0  0
   -3.2456   -0.6281   -0.0048 C   0  0  0  0  0  0
   -3.7105    0.7182   -0.0829 C   0  0  0  0  0  0
   -2.8030    1.7995   -0.1503 C   0  0  0  0  0  0
   -1.4329    1.4973   -0.1375 C   0  0  0  0  0  0
   -0.9630    0.1993   -0.0623 C   0  0  0  0  0  0
   -1.8546   -0.8863    0.0053 C   0  0  0  0  0  0
    0.4963    0.2611   -0.0714 C   0  0  0  0  0  0
    1.3481   -0.7897   -0.0123 C   0  0  0  0  0  0
    2.7778   -0.9144   -0.0102 C   0  0  0  0  0  0
    3.5706   -2.0405    0.0536 C   0  0  0  0  0  0
    4.9179   -1.6701    0.0267 N   0  0  0  0  0  0
    4.8947   -0.3448   -0.0518 C   0  0  0  0  0  0
    3.6568    0.1508   -0.0766 N   0  0  0  0  0  0
    0.8242    1.6916   -0.1574 C   0  0  0  0  0  0
    1.9234    2.2439   -0.1942 O   0  0  0  0  0  0
   -0.3379    2.3596   -0.1927 N   0  0  0  0  0  0
   -5.8017   -1.0243   -0.8638 H   0  0  0  0  0  0
   -5.7951   -0.9189    0.9139 H   0  0  0  0  0  0
   -5.9875   -2.4744    0.1148 H   0  0  0  0  0  0
   -4.7649    0.9474   -0.0926 H   0  0  0  0  0  0
   -3.1569    2.8183   -0.2094 H   0  0  0  0  0  0
   -1.4917   -1.9015    0.0642 H   0  0  0  0  0  0
    0.8654   -1.7537    0.0467 H   0  0  0  0  0  0
    3.2810   -3.0798    0.1163 H   0  0  0  0  0  0
    5.7848    0.2667   -0.0914 H   0  0  0  0  0  0
    3.3839    1.1304   -0.1337 H   0  0  0  0  0  0
   -0.4143    3.3620   -0.2518 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  3  8  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  6 18  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 29  1  0  0  0
M  END
> <id>
ZINC03814467

> <Cluster>
5

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
15.8988

> <r_mmffld_RMS_Derivative-OPLS_2005>
9.18991e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814470
                    3D
 Structure written by MMmdl.
 32 34  0  0  1  0            999 V2000
   -4.4150    3.1968   -0.2266 C   0  0  0  0  0  0
   -3.3181    2.2987   -0.1734 O   0  0  0  0  0  0
   -3.6258    0.9685   -0.0152 C   0  0  0  0  0  0
   -4.9301    0.4008    0.1005 C   0  0  0  0  0  0
   -4.7402   -0.9475    0.2403 C   0  0  0  0  0  0
   -3.3744   -1.1738    0.2089 N   0  0  0  0  0  0
   -2.6674    0.0001    0.0514 C   0  0  0  0  0  0
   -1.2357    0.0607   -0.0141 C   0  0  0  0  0  0
   -0.2441   -0.8584    0.0457 C   0  0  0  0  0  0
    1.1901   -0.5972   -0.0419 C   0  0  0  0  0  0
    1.9152    0.5977   -0.2024 C   0  0  0  0  0  0
    3.3327    0.5314   -0.2534 C   0  0  0  0  0  0
    3.9785   -0.7330   -0.1416 C   0  0  0  0  0  0
    3.2370   -1.9259    0.0194 C   0  0  0  0  0  0
    1.8389   -1.8140    0.0646 C   0  0  0  0  0  0
    0.8776   -2.8135    0.2135 N   0  0  0  0  0  0
   -0.3665   -2.3132    0.2099 C   0  0  0  0  0  0
   -1.3756   -3.0065    0.3272 O   0  0  0  0  0  0
    4.1292    1.7644   -0.4211 N   0  3  0  0  0  0
    3.5317    2.8316   -0.5133 O   0  0  0  0  0  0
    5.3512    1.6623   -0.4602 O   0  5  0  0  0  0
   -4.0447    4.2140   -0.3531 H   0  0  0  0  0  0
   -5.0696    2.9741   -1.0703 H   0  0  0  0  0  0
   -4.9970    3.1673    0.6956 H   0  0  0  0  0  0
   -5.8869    0.9015    0.0851 H   0  0  0  0  0  0
   -5.4401   -1.7625    0.3582 H   0  0  0  0  0  0
   -2.9167   -2.0830    0.2896 H   0  0  0  0  0  0
   -0.9005    1.0794   -0.1394 H   0  0  0  0  0  0
    1.4032    1.5456   -0.2851 H   0  0  0  0  0  0
    5.0573   -0.7879   -0.1800 H   0  0  0  0  0  0
    3.7325   -2.8825    0.1037 H   0  0  0  0  0  0
    1.0932   -3.7926    0.3118 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  7  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 28  1  0  0  0
  9 17  1  0  0  0
  9 10  1  0  0  0
 10 15  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
M  CHG  2  19   1  21  -1
M  END
> <id>
ZINC03814470

> <Cluster>
5

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
18.0809

> <r_mmffld_RMS_Derivative-OPLS_2005>
5.01055e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814455
                    3D
 Structure written by MMmdl.
 37 38  0  0  1  0            999 V2000
    6.9826    0.8037    2.0460 C   0  0  0  0  0  0
    6.8931   -0.1384    0.8406 C   0  0  0  0  0  0
    5.8062    0.2352   -0.1097 C   0  0  0  0  0  0
    5.8069    0.6594   -1.4137 C   0  0  0  0  0  0
    4.4895    0.8612   -1.7998 N   0  0  0  0  0  0
    3.7649    0.5400   -0.7292 C   0  0  0  0  0  0
    4.5155    0.1578    0.3390 O   0  0  0  0  0  0
    2.2797    0.5763   -0.5975 C   0  0  0  0  0  0
    1.6131   -1.1121   -0.4890 S   0  0  0  0  0  0
   -0.1398   -0.9765   -0.3535 C   0  0  0  0  0  0
   -1.0352   -2.0072   -0.2085 C   0  0  0  0  0  0
   -2.3641   -1.5828   -0.1299 N   0  0  0  0  0  0
   -2.4807   -0.2545   -0.2104 C   0  0  0  0  0  0
   -0.9414    0.5746   -0.3978 S   0  0  0  0  0  0
   -3.7067    0.4553   -0.1667 N   0  0  0  0  0  0
   -4.9509   -0.0066    0.0399 C   0  0  0  0  0  0
   -5.2416   -1.1805    0.2548 O   0  0  0  0  0  0
   -6.0689    1.0453    0.0079 C   0  0  0  0  0  0
   -7.0664    0.7347   -1.1205 C   0  0  0  0  0  0
   -6.7788    1.1169    1.3702 C   0  0  0  0  0  0
    7.1756    1.8291    1.7297 H   0  0  0  0  0  0
    6.0529    0.7989    2.6159 H   0  0  0  0  0  0
    7.7867    0.5031    2.7177 H   0  0  0  0  0  0
    6.7287   -1.1590    1.1881 H   0  0  0  0  0  0
    7.8482   -0.1471    0.3145 H   0  0  0  0  0  0
    6.6333    0.8331   -2.0880 H   0  0  0  0  0  0
    1.8579    1.0901   -1.4612 H   0  0  0  0  0  0
    2.0177    1.1407    0.2969 H   0  0  0  0  0  0
   -0.8155   -3.0637   -0.1533 H   0  0  0  0  0  0
   -3.6331    1.4484   -0.3061 H   0  0  0  0  0  0
   -5.6295    2.0231   -0.1933 H   0  0  0  0  0  0
   -7.8352    1.5042   -1.1911 H   0  0  0  0  0  0
   -6.5663    0.6772   -2.0880 H   0  0  0  0  0  0
   -7.5677   -0.2203   -0.9541 H   0  0  0  0  0  0
   -6.0743    1.3315    2.1746 H   0  0  0  0  0  0
   -7.5386    1.8984    1.3790 H   0  0  0  0  0  0
   -7.2716    0.1730    1.6098 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
M  END
> <id>
ZINC03814455

> <Cluster>
6

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
0.133763

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000126037

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814464
                    3D
 Structure written by MMmdl.
 35 37  0  0  1  0            999 V2000
    2.2825    4.9287    0.6923 C   0  0  0  0  0  0
    0.9343    4.2064    0.5846 C   0  0  0  0  0  0
    1.0496    2.8497   -0.1251 C   0  0  0  0  0  0
   -0.2936    2.1179   -0.2276 C   0  0  0  0  0  0
   -0.0658    0.8812   -0.8829 O   0  0  0  0  0  0
   -0.9820   -0.1377   -0.7193 C   0  0  0  0  0  0
   -2.3601    0.0735   -0.4399 C   0  0  0  0  0  0
   -3.2886    1.1522   -0.2202 C   0  0  0  0  0  0
   -4.5061    0.7170    0.0060 N   0  0  0  0  0  0
   -4.4228   -0.6352   -0.0697 N   0  0  0  0  0  0
   -3.1543   -1.0976   -0.3440 C   0  0  0  0  0  0
   -2.7600   -2.3867   -0.4907 N   0  0  0  0  0  0
   -1.4477   -2.5317   -0.7715 C   0  0  0  0  0  0
   -0.5295   -1.4696   -0.8766 C   0  0  0  0  0  0
    0.8900   -1.8009   -1.1642 C   0  0  0  0  0  0
    1.2034   -2.5835   -2.0625 O   0  0  0  0  0  0
    1.9562   -1.2019   -0.2947 C   0  0  0  0  0  0
    3.2333   -0.9753   -0.6288 N   0  0  0  0  0  0
    3.9817   -0.4265    0.4143 C   0  0  0  0  0  0
    3.2631   -0.2502    1.5691 C   0  0  0  0  0  0
    1.6100   -0.7738    1.3856 S   0  0  0  0  0  0
    2.7065    5.1234   -0.2934 H   0  0  0  0  0  0
    2.1717    5.8873    1.2000 H   0  0  0  0  0  0
    3.0046    4.3368    1.2559 H   0  0  0  0  0  0
    0.2276    4.8416    0.0488 H   0  0  0  0  0  0
    0.5231    4.0630    1.5848 H   0  0  0  0  0  0
    1.7621    2.2185    0.4075 H   0  0  0  0  0  0
    1.4580    2.9915   -1.1267 H   0  0  0  0  0  0
   -0.7049    1.9616    0.7712 H   0  0  0  0  0  0
   -0.9965    2.7173   -0.8060 H   0  0  0  0  0  0
   -3.1104    2.2172   -0.2180 H   0  0  0  0  0  0
   -5.2363   -1.2188    0.0593 H   0  0  0  0  0  0
   -1.1153   -3.5527   -0.8997 H   0  0  0  0  0  0
    5.0243   -0.1953    0.2463 H   0  0  0  0  0  0
    3.6069    0.1476    2.5122 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  6 14  2  0  0  0
  6  7  1  0  0  0
  7 11  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 20 35  1  0  0  0
M  END
> <id>
ZINC03814464

> <Cluster>
7

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
0.565925

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000130741

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC00003491
                    3D
 Structure written by MMmdl.
 32 35  0  0  1  0            999 V2000
   -1.2363   -3.9661    0.1334 C   0  0  0  0  0  0
   -1.8823   -2.7026    0.0871 O   0  0  0  0  0  0
   -1.1094   -1.5605    0.0462 C   0  0  0  0  0  0
    0.3179   -1.5784    0.0478 C   0  0  0  0  0  0
    1.1181   -0.4009    0.0056 C   0  0  0  0  0  0
    0.4243    0.8448   -0.0400 C   0  0  0  0  0  0
   -0.9618    0.8117   -0.0397 C   0  0  0  0  0  0
   -1.7841   -0.3178    0.0007 C   0  0  0  0  0  0
   -3.1783   -0.0524   -0.0099 C   0  0  0  0  0  0
   -3.6605    1.2808   -0.0585 C   0  0  0  0  0  0
   -2.7735    2.3831   -0.0979 C   0  0  0  0  0  0
   -1.3897    2.1306   -0.0879 C   0  0  0  0  0  0
   -0.2794    2.9959   -0.1185 N   0  0  0  0  0  0
    0.8582    2.2834   -0.0919 C   0  0  0  0  0  0
    2.0031    2.7300   -0.1074 O   0  0  0  0  0  0
   -4.0768   -1.0648    0.0263 F   0  0  0  0  0  0
    2.5819   -0.5750    0.0129 C   0  0  0  0  0  0
    3.3708   -1.6978    0.0541 C   0  0  0  0  0  0
    4.7397   -1.2973    0.0405 C   0  0  0  0  0  0
    4.7720    0.0664   -0.0090 C   0  0  0  0  0  0
    3.4604    0.4870   -0.0251 N   0  0  0  0  0  0
   -0.6207   -4.1324   -0.7516 H   0  0  0  0  0  0
   -0.6219   -4.0679    1.0289 H   0  0  0  0  0  0
   -1.9903   -4.7526    0.1614 H   0  0  0  0  0  0
    0.8304   -2.5248    0.0824 H   0  0  0  0  0  0
   -4.7269    1.4503   -0.0654 H   0  0  0  0  0  0
   -3.1569    3.3923   -0.1348 H   0  0  0  0  0  0
   -0.3366    4.0009   -0.1550 H   0  0  0  0  0  0
    3.0150   -2.7163    0.0908 H   0  0  0  0  0  0
    5.6068   -1.9418    0.0644 H   0  0  0  0  0  0
    5.5922    0.7701   -0.0339 H   0  0  0  0  0  0
    3.1555    1.4624   -0.0606 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  8  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6 14  1  0  0  0
  6  7  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
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 13 28  1  0  0  0
 14 15  2  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 29  1  0  0  0
 19 20  2  0  0  0
 19 30  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 21 32  1  0  0  0
M  END
> <id>
ZINC00003491

> <Cluster>
8

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
46.1695

> <r_mmffld_RMS_Derivative-OPLS_2005>
5.66423e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814473
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
    3.4065    4.4552   -0.9098 C   0  0  0  0  0  0
    2.1667    3.7569   -1.0070 C   0  0  0  0  0  0
    2.3449    2.4765   -0.5454 C   0  0  0  0  0  0
    3.6714    2.4013   -0.1762 N   0  0  0  0  0  0
    4.3283    3.5928   -0.3908 C   0  0  0  0  0  0
    1.4130    1.3427   -0.4191 C   0  0  0  0  0  0
    0.0706    1.5530   -0.8394 C   0  0  0  0  0  0
   -0.9293    0.5527   -0.7647 C   0  0  0  0  0  0
   -0.6231   -0.7364   -0.2587 C   0  0  0  0  0  0
   -1.4445   -1.8848   -0.0879 C   0  0  0  0  0  0
   -0.9051   -3.0910    0.4284 C   0  0  0  0  0  0
    0.4576   -3.1907    0.7952 C   0  0  0  0  0  0
    1.2782   -2.0594    0.6417 C   0  0  0  0  0  0
    0.7120   -0.9001    0.1301 C   0  0  0  0  0  0
    1.7289    0.0449    0.0836 C   0  0  0  0  0  0
    2.9875   -0.5915    0.6057 C   0  0  0  0  0  0
    4.0959   -0.0799    0.7343 O   0  0  0  0  0  0
    2.6429   -1.8505    0.9174 N   0  0  0  0  0  0
   -2.7662   -1.8505   -0.3902 F   0  0  0  0  0  0
   -2.5458    0.9607   -1.3525 S   0  0  0  0  0  0
   -3.6085    1.0232    0.1067 C   0  0  0  0  0  0
   -5.0700    0.7998   -0.3052 C   0  0  0  0  0  0
   -5.9786    0.7743    0.8558 N   0  3  0  0  0  0
    3.6020    5.4798   -1.1932 H   0  0  0  0  0  0
    1.2435    4.1696   -1.3845 H   0  0  0  0  0  0
    4.1040    1.5561    0.2039 H   0  0  0  0  0  0
    5.3779    3.7111   -0.1587 H   0  0  0  0  0  0
   -0.2118    2.5134   -1.2427 H   0  0  0  0  0  0
   -1.5486   -3.9510    0.5432 H   0  0  0  0  0  0
    0.8545   -4.1174    1.1851 H   0  0  0  0  0  0
    3.2691   -2.5472    1.2908 H   0  0  0  0  0  0
   -3.2829    0.2602    0.8144 H   0  0  0  0  0  0
   -3.4685    1.9904    0.5919 H   0  0  0  0  0  0
   -5.3867    1.5845   -0.9948 H   0  0  0  0  0  0
   -5.1595   -0.1463   -0.8432 H   0  0  0  0  0  0
   -6.9253    0.6240    0.5352 H   0  0  0  0  0  0
   -5.7180    0.0200    1.4757 H   0  0  0  0  0  0
   -5.9328    1.6535    1.3514 H   0  0  0  0  0  0
  1  5  2  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5 27  1  0  0  0
  6 15  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 20  1  0  0  0
  9 14  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
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 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 31  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
 21 33  1  0  0  0
 22 23  1  0  0  0
 22 34  1  0  0  0
 22 35  1  0  0  0
 23 36  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
M  CHG  1  23   1
M  END
> <id>
ZINC03814473

> <Cluster>
8

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
49.1422

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000188438

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814477
                    3D
 Structure written by MMmdl.
 32 35  0  0  1  0            999 V2000
   -3.4637    2.4784    0.1897 C   0  0  0  0  0  0
   -2.1117    2.8795    0.1606 C   0  0  0  0  0  0
   -1.1427    1.8714    0.0670 C   0  0  0  0  0  0
   -1.4770    0.5020    0.0029 C   0  0  0  0  0  0
   -2.8307    0.0883    0.0311 C   0  0  0  0  0  0
   -3.8187    1.1085    0.1261 C   0  0  0  0  0  0
   -3.1242   -1.3081   -0.0366 N   0  0  0  0  0  0
   -4.3059   -1.9385   -0.0249 C   0  0  0  0  0  0
   -5.4094   -1.4224    0.0490 O   0  0  0  0  0  0
   -4.1918   -3.2518   -0.1045 N   0  0  0  0  0  0
   -0.2255   -0.3254   -0.0916 C   0  0  0  0  0  0
   -0.1341   -1.5525   -0.1684 O   0  0  0  0  0  0
    0.8464    0.6756   -0.0740 C   0  0  0  0  0  0
    0.2945    1.9412    0.0160 C   0  0  0  0  0  0
    1.1845    2.9156    0.0342 N   0  0  0  0  0  0
    2.3542    2.2052   -0.0505 N   0  0  0  0  0  0
    2.1967    0.8208   -0.1255 C   0  0  0  0  0  0
    3.2898   -0.1216   -0.2153 C   0  0  0  0  0  0
    4.4793    0.0333   -0.8816 C   0  0  0  0  0  0
    5.3510   -1.0868   -0.7396 C   0  0  0  0  0  0
    4.8177   -2.0774    0.0424 C   0  0  0  0  0  0
    3.2303   -1.6524    0.6219 S   0  0  0  0  0  0
   -4.2415    3.2249    0.2613 H   0  0  0  0  0  0
   -1.8254    3.9207    0.2083 H   0  0  0  0  0  0
   -4.8714    0.8714    0.1528 H   0  0  0  0  0  0
   -2.3075   -1.8958   -0.1026 H   0  0  0  0  0  0
   -3.3090   -3.7262   -0.1673 H   0  0  0  0  0  0
   -5.0621   -3.7594   -0.0982 H   0  0  0  0  0  0
    3.2519    2.6711   -0.0424 H   0  0  0  0  0  0
    4.7504    0.8990   -1.4681 H   0  0  0  0  0  0
    6.3238   -1.1252   -1.2093 H   0  0  0  0  0  0
    5.2533   -3.0285    0.3154 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2 24  1  0  0  0
  3 14  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 17  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 29  1  0  0  0
 17 18  1  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 30  1  0  0  0
 20 21  2  0  0  0
 20 31  1  0  0  0
 21 22  1  0  0  0
 21 32  1  0  0  0
M  END
> <id>
ZINC03814477

> <Cluster>
9

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
14.0423

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000154206

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814468
                    3D
 Structure written by MMmdl.
 37 40  0  0  1  0            999 V2000
   -6.2921   -2.3580    0.1967 C   0  0  0  0  0  0
   -4.8781   -2.2267    0.1897 O   0  0  0  0  0  0
   -4.3407   -0.9623    0.0902 C   0  0  0  0  0  0
   -5.1177    0.2298   -0.0098 C   0  0  0  0  0  0
   -4.4988    1.4965   -0.1092 C   0  0  0  0  0  0
   -3.0963    1.5343   -0.1055 C   0  0  0  0  0  0
   -2.3261    0.3903   -0.0094 C   0  0  0  0  0  0
   -2.9286   -0.8766    0.0901 C   0  0  0  0  0  0
   -0.9247    0.8023   -0.0359 C   0  0  0  0  0  0
    0.1545   -0.0119    0.0353 C   0  0  0  0  0  0
    1.5753    0.1944    0.0268 C   0  0  0  0  0  0
    2.6208   -0.6881    0.1014 C   0  0  0  0  0  0
    3.8278    0.0519    0.0537 C   0  0  0  0  0  0
    3.5249    1.3798   -0.0433 C   0  0  0  0  0  0
    2.1459    1.4492   -0.0639 N   0  0  0  0  0  0
    5.1814   -0.5394    0.1236 C   0  0  0  0  0  0
    6.2029    0.1343    0.2378 O   0  0  0  0  0  0
    5.1721   -1.9090    0.0980 O   0  0  0  0  0  0
    4.0270   -2.6602   -0.3459 C   0  0  0  0  0  0
    2.6712   -2.1788    0.2231 C   0  0  0  0  0  0
   -0.9531    2.2668   -0.1544 C   0  0  0  0  0  0
   -0.0210    3.0668   -0.2147 O   0  0  0  0  0  0
   -2.2422    2.6337   -0.1902 N   0  0  0  0  0  0
   -6.7369   -1.8388    1.0467 H   0  0  0  0  0  0
   -6.7322   -1.9829   -0.7282 H   0  0  0  0  0  0
   -6.5547   -3.4125    0.2816 H   0  0  0  0  0  0
   -6.1963    0.1976   -0.0124 H   0  0  0  0  0  0
   -5.0885    2.3982   -0.1848 H   0  0  0  0  0  0
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    4.1527    2.2584   -0.0967 H   0  0  0  0  0  0
    1.5927    2.3061   -0.1310 H   0  0  0  0  0  0
    4.1783   -3.7147   -0.1156 H   0  0  0  0  0  0
    3.9989   -2.5836   -1.4336 H   0  0  0  0  0  0
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  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  8  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6 23  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 37  1  0  0  0
M  END
> <id>
ZINC03814468

> <Cluster>
10

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
22.4994

> <r_mmffld_RMS_Derivative-OPLS_2005>
8.988e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814469
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
    4.5993   -1.4316   -2.0751 C   0  0  0  0  0  0
    4.1762   -1.9452   -0.7717 N   0  0  2  0  0  0
    4.6126   -1.0523    0.6229 S   0  0  0  0  0  0
    6.0010   -0.6111    0.4303 O   0  0  0  0  0  0
    4.2269   -1.8715    1.7784 O   0  0  0  0  0  0
    3.5355    0.3743    0.5403 C   0  0  0  0  0  0
    4.0869    1.6797    0.5799 C   0  0  0  0  0  0
    3.2439    2.8122    0.4939 C   0  0  0  0  0  0
    1.8632    2.5797    0.3659 C   0  0  0  0  0  0
    1.3213    1.3051    0.3232 C   0  0  0  0  0  0
    2.1442    0.1671    0.4081 C   0  0  0  0  0  0
   -0.1253    1.4483    0.1834 C   0  0  0  0  0  0
   -1.0280    0.4424    0.1069 C   0  0  0  0  0  0
   -2.4553    0.3768   -0.0316 C   0  0  0  0  0  0
   -3.3105   -0.6927   -0.0921 C   0  0  0  0  0  0
   -4.6274   -0.1889   -0.2369 C   0  0  0  0  0  0
   -4.5810    1.1747   -0.2675 C   0  0  0  0  0  0
   -3.2468    1.5049   -0.1358 N   0  0  0  0  0  0
   -5.8281   -1.0328   -0.3487 C   0  0  0  0  0  0
   -6.9368   -0.5930   -0.6361 O   0  0  0  0  0  0
   -5.6190   -2.3387   -0.1196 N   0  0  0  0  0  0
   -4.3607   -2.9305    0.3785 C   0  0  0  0  0  0
   -3.0653   -2.1752   -0.0388 C   0  0  0  0  0  0
   -0.3708    2.8968    0.1461 C   0  0  0  0  0  0
   -1.4302    3.5100    0.0325 O   0  0  0  0  0  0
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    5.1564    1.8015    0.6770 H   0  0  0  0  0  0
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    1.7460   -0.8362    0.3750 H   0  0  0  0  0  0
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  2 30  1  0  0  0
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 13 14  1  0  0  0
 13 34  1  0  0  0
 14 18  1  0  0  0
 14 15  2  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 26 42  1  0  0  0
M  END
> <id>
ZINC03814469

> <Cluster>
10

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-2.88686

> <r_mmffld_RMS_Derivative-OPLS_2005>
6.67933e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814476
                    3D
 Structure written by MMmdl.
 35 38  0  0  1  0            999 V2000
    4.3270    3.4256   -0.1229 C   0  0  0  0  0  0
    4.3754    1.9068   -0.0321 C   0  0  0  0  0  0
    5.4554    1.3519    0.1460 O   0  0  0  0  0  0
    3.1926    1.2796   -0.1501 N   0  0  0  0  0  0
    2.8800   -0.1131   -0.1087 C   0  0  0  0  0  0
    3.8564   -1.1483   -0.1204 C   0  0  0  0  0  0
    3.4858   -2.5151   -0.0835 C   0  0  0  0  0  0
    2.1288   -2.8978   -0.0382 C   0  0  0  0  0  0
    1.1710   -1.8747   -0.0347 C   0  0  0  0  0  0
    1.5215   -0.5084   -0.0715 C   0  0  0  0  0  0
    0.2803    0.3378   -0.0624 C   0  0  0  0  0  0
    0.2037    1.5669   -0.0984 O   0  0  0  0  0  0
   -0.8022   -0.6473   -0.0097 C   0  0  0  0  0  0
   -0.2675   -1.9237    0.0007 C   0  0  0  0  0  0
   -1.1700   -2.8872    0.0317 N   0  0  0  0  0  0
   -2.3314   -2.1572    0.0357 N   0  0  0  0  0  0
   -2.1541   -0.7738    0.0051 C   0  0  0  0  0  0
   -3.2642    0.1712    0.0002 C   0  0  0  0  0  0
   -3.1032    1.4871    0.4709 C   0  0  0  0  0  0
   -4.2028    2.3600    0.4506 C   0  0  0  0  0  0
   -5.4181    1.9972    0.0023 N   0  0  0  0  0  0
   -5.5774    0.7407   -0.4490 C   0  0  0  0  0  0
   -4.5392   -0.2061   -0.4674 C   0  0  0  0  0  0
    5.3281    3.8444   -0.0150 H   0  0  0  0  0  0
    3.9302    3.7394   -1.0884 H   0  0  0  0  0  0
    3.6999    3.8372    0.6678 H   0  0  0  0  0  0
    2.3967    1.8955   -0.2492 H   0  0  0  0  0  0
    4.9116   -0.9250   -0.1623 H   0  0  0  0  0  0
    4.2550   -3.2738   -0.0917 H   0  0  0  0  0  0
    1.8311   -3.9365   -0.0100 H   0  0  0  0  0  0
   -3.2381   -2.6040    0.0709 H   0  0  0  0  0  0
   -2.1553    1.8380    0.8498 H   0  0  0  0  0  0
   -4.1044    3.3747    0.8073 H   0  0  0  0  0  0
   -6.5623    0.4809   -0.8080 H   0  0  0  0  0  0
   -4.7333   -1.1934   -0.8571 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5 10  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 17  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 18 23  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 34  1  0  0  0
 23 35  1  0  0  0
M  END
> <id>
ZINC03814476

> <Cluster>
11

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-3.96634

> <r_mmffld_RMS_Derivative-OPLS_2005>
6.89873e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC00023904
                    3D
 Structure written by MMmdl.
 39 42  0  0  1  0            999 V2000
    6.4832    2.6752   -0.4716 C   0  0  0  0  0  0
    6.3559    1.3736    0.0820 O   0  0  0  0  0  0
    5.1219    0.7644    0.0324 C   0  0  0  0  0  0
    5.0219   -0.5210    0.5977 C   0  0  0  0  0  0
    3.7991   -1.2194    0.5920 C   0  0  0  0  0  0
    2.6440   -0.6443    0.0187 C   0  0  0  0  0  0
    2.7439    0.6441   -0.5476 C   0  0  0  0  0  0
    3.9660    1.3447   -0.5435 C   0  0  0  0  0  0
    1.3751   -1.3672    0.0064 C   0  0  0  0  0  0
    0.0689   -0.9889   -0.0183 C   0  0  0  0  0  0
   -0.6965   -2.1420   -0.0131 C   0  0  0  0  0  0
    0.0102   -3.2567    0.0011 N   0  0  0  0  0  0
    1.2882   -2.7610    0.0108 N   0  0  0  0  0  0
   -2.1012   -1.8261   -0.0177 C   0  0  0  0  0  0
   -3.2316   -2.6545   -0.0174 C   0  0  0  0  0  0
   -4.4950   -2.0271   -0.0200 C   0  0  0  0  0  0
   -4.6070   -0.6151   -0.0238 C   0  0  0  0  0  0
   -3.4558    0.2221   -0.0274 C   0  0  0  0  0  0
   -2.1929   -0.4181   -0.0216 C   0  0  0  0  0  0
   -0.8149    0.1821   -0.0194 C   0  0  0  0  0  0
   -0.5078    1.3762   -0.0190 O   0  0  0  0  0  0
   -3.5043    1.6499   -0.0275 N   0  0  0  0  0  0
   -4.5595    2.4717   -0.1023 C   0  0  0  0  0  0
   -5.7328    2.1486   -0.1931 O   0  0  0  0  0  0
   -4.2238    3.7487   -0.0732 N   0  0  0  0  0  0
    5.8353    3.3901    0.0373 H   0  0  0  0  0  0
    7.5107    3.0184   -0.3510 H   0  0  0  0  0  0
    6.2582    2.6783   -1.5390 H   0  0  0  0  0  0
    5.8960   -0.9725    1.0441 H   0  0  0  0  0  0
    3.7567   -2.1975    1.0468 H   0  0  0  0  0  0
    1.8790    1.1064   -0.9990 H   0  0  0  0  0  0
    3.9885    2.3267   -0.9903 H   0  0  0  0  0  0
    2.0889   -3.3794    0.0065 H   0  0  0  0  0  0
   -3.1300   -3.7306   -0.0140 H   0  0  0  0  0  0
   -5.3914   -2.6303   -0.0182 H   0  0  0  0  0  0
   -5.6038   -0.2008   -0.0218 H   0  0  0  0  0  0
   -2.5997    2.0917    0.0216 H   0  0  0  0  0  0
   -3.2754    4.0695    0.0021 H   0  0  0  0  0  0
   -4.9945    4.3953   -0.1287 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  3  8  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 33  1  0  0  0
 14 19  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 38  1  0  0  0
 25 39  1  0  0  0
M  END
> <id>
ZINC00023904

> <Cluster>
11

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
14.978

> <r_mmffld_RMS_Derivative-OPLS_2005>
9.81385e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814475
                    3D
 Structure written by MMmdl.
 47 50  0  0  1  0            999 V2000
    3.3716    3.9093    1.2294 C   0  0  0  0  0  0
    3.3613    3.0538    0.0384 N   0  0  0  0  0  0
    3.0806    3.7925   -1.1974 C   0  0  0  0  0  0
    4.5514    2.3087   -0.0674 N   0  0  0  0  0  0
    4.6116    0.9675   -0.0797 C   0  0  0  0  0  0
    5.6884    0.3906   -0.1688 O   0  0  0  0  0  0
    3.4108    0.3750    0.0098 N   0  0  0  0  0  0
    3.0437   -1.0026    0.0093 C   0  0  0  0  0  0
    3.9842   -2.0704    0.0076 C   0  0  0  0  0  0
    3.5663   -3.4236    0.0099 C   0  0  0  0  0  0
    2.1963   -3.7588    0.0158 C   0  0  0  0  0  0
    1.2744   -2.7031    0.0209 C   0  0  0  0  0  0
    1.6708   -1.3487    0.0189 C   0  0  0  0  0  0
    0.4557   -0.4623    0.0266 C   0  0  0  0  0  0
    0.4092    0.7689    0.0300 O   0  0  0  0  0  0
   -0.6611   -1.4139    0.0355 C   0  0  0  0  0  0
   -0.1651   -2.7057    0.0281 C   0  0  0  0  0  0
   -1.0973   -3.6402    0.0240 N   0  0  0  0  0  0
   -2.2369   -2.8782    0.0229 N   0  0  0  0  0  0
   -2.0185   -1.4989    0.0234 C   0  0  0  0  0  0
   -3.1000   -0.5173    0.0189 C   0  0  0  0  0  0
   -2.9104    0.7656    0.5748 C   0  0  0  0  0  0
   -3.9507    1.7153    0.5776 C   0  0  0  0  0  0
   -5.2124    1.3969    0.0196 C   0  0  0  0  0  0
   -5.4015    0.1169   -0.5350 C   0  0  0  0  0  0
   -4.3598   -0.8307   -0.5365 C   0  0  0  0  0  0
   -6.2847    2.2598   -0.0220 O   0  0  0  0  0  0
   -6.1172    3.5627    0.5177 C   0  0  0  0  0  0
    4.1619    4.6583    1.1616 H   0  0  0  0  0  0
    2.4144    4.4225    1.3305 H   0  0  0  0  0  0
    3.5297    3.3087    2.1265 H   0  0  0  0  0  0
    3.0285    3.1079   -2.0454 H   0  0  0  0  0  0
    2.1208    4.3050   -1.1181 H   0  0  0  0  0  0
    3.8565    4.5349   -1.3898 H   0  0  0  0  0  0
    5.4292    2.8027   -0.1349 H   0  0  0  0  0  0
    2.6571    1.0484    0.0598 H   0  0  0  0  0  0
    5.0471   -1.8820    0.0064 H   0  0  0  0  0  0
    4.3087   -4.2085    0.0075 H   0  0  0  0  0  0
    1.8612   -4.7864    0.0172 H   0  0  0  0  0  0
   -3.1529   -3.3074    0.0358 H   0  0  0  0  0  0
   -1.9600    1.0321    1.0123 H   0  0  0  0  0  0
   -3.7529    2.6815    1.0154 H   0  0  0  0  0  0
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   -4.5369   -1.7974   -0.9832 H   0  0  0  0  0  0
   -7.0462    4.1212    0.4042 H   0  0  0  0  0  0
   -5.8829    3.5261    1.5824 H   0  0  0  0  0  0
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  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8 13  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 20  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 21 26  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
 28 47  1  0  0  0
M  END
> <id>
ZINC03814475

> <Cluster>
11

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
55.0574

> <r_mmffld_RMS_Derivative-OPLS_2005>
4.31748e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814452
                    3D
 Structure written by MMmdl.
 38 41  0  0  1  0            999 V2000
   -1.5854   -2.7869   -1.2024 C   0  0  0  0  0  0
   -2.4251   -1.6960   -0.6134 C   0  0  0  0  0  0
   -2.0715   -0.3978   -0.3436 C   0  0  0  0  0  0
   -3.1989    0.2070    0.2037 N   0  0  0  0  0  0
   -3.4289    1.4679    0.6849 C   0  0  0  0  0  0
   -4.6720    1.8003    1.1732 C   0  0  0  0  0  0
   -5.7127    0.8431    1.1851 C   0  0  0  0  0  0
   -5.4869   -0.4292    0.7147 C   0  0  0  0  0  0
   -4.2107   -0.7879    0.2105 C   0  0  0  0  0  0
   -3.7530   -1.9348   -0.2821 N   0  0  0  0  0  0
   -0.8110    0.3055   -0.5576 C   0  0  0  0  0  0
   -0.7294    1.5648   -1.1693 C   0  0  0  0  0  0
    0.5576    2.0966   -1.3283 C   0  0  0  0  0  0
    1.6505    1.4416   -0.9115 N   0  0  0  0  0  0
    1.4581    0.2563   -0.3559 C   0  0  0  0  0  0
    0.2964   -0.3441   -0.1604 N   0  0  0  0  0  0
    2.5402   -0.4573    0.0949 N   0  0  0  0  0  0
    3.8615   -0.2191    0.2158 C   0  0  0  0  0  0
    4.5857    0.5156   -0.7501 C   0  0  0  0  0  0
    5.9705    0.7235   -0.5985 C   0  0  0  0  0  0
    6.6459    0.1929    0.5167 C   0  0  0  0  0  0
    5.9334   -0.5480    1.4786 C   0  0  0  0  0  0
    4.5484   -0.7554    1.3264 C   0  0  0  0  0  0
   -0.8259   -3.1177   -0.4940 H   0  0  0  0  0  0
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  1  2  1  0  0  0
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  1 26  1  0  0  0
  2 10  1  0  0  0
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  3  4  1  0  0  0
  3 11  1  0  0  0
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  8 30  1  0  0  0
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 22 23  1  0  0  0
 22 37  1  0  0  0
 23 38  1  0  0  0
M  END
> <id>
ZINC03814452

> <Cluster>
12

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-99.4178

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000116423

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814454
                    3D
 Structure written by MMmdl.
 58 61  0  0  1  0            999 V2000
    4.5490    2.8130   -1.0214 C   0  0  0  0  0  0
    5.4725    1.7510   -0.5108 C   0  0  0  0  0  0
    5.2079    0.4233   -0.2860 C   0  0  0  0  0  0
    6.3913   -0.1334    0.1911 N   0  0  0  0  0  0
    6.7164   -1.3973    0.6052 C   0  0  0  0  0  0
    7.9958   -1.6719    1.0317 C   0  0  0  0  0  0
    8.9759   -0.6530    1.0495 C   0  0  0  0  0  0
    8.6547    0.6220    0.6466 C   0  0  0  0  0  0
    7.3406    0.9216    0.2064 C   0  0  0  0  0  0
    6.7942    2.0577   -0.2162 N   0  0  0  0  0  0
    3.9841   -0.3462   -0.4851 C   0  0  0  0  0  0
    3.9520   -1.5818   -1.1476 C   0  0  0  0  0  0
    2.6935   -2.1820   -1.2884 C   0  0  0  0  0  0
    1.5786   -1.6115   -0.8064 N   0  0  0  0  0  0
    1.7263   -0.4443   -0.2014 C   0  0  0  0  0  0
    2.8543    0.2200   -0.0257 N   0  0  0  0  0  0
    0.6187    0.1957    0.2971 N   0  0  0  0  0  0
   -0.7096   -0.0202    0.2487 C   0  0  0  0  0  0
   -1.2633   -1.3148    0.3396 C   0  0  0  0  0  0
   -2.6581   -1.4977    0.3019 C   0  0  0  0  0  0
   -3.5272   -0.3966    0.1783 C   0  0  0  0  0  0
   -2.9718    0.9045    0.0997 C   0  0  0  0  0  0
   -1.5757    1.0868    0.1386 C   0  0  0  0  0  0
   -4.8769   -0.6699    0.1455 O   0  0  0  0  0  0
   -5.7783    0.4078   -0.0450 C   0  0  0  0  0  0
   -7.1822   -0.2114   -0.0906 C   0  0  2  0  0  0
   -8.2748    0.7839   -0.5187 C   0  0  0  0  0  0
  -10.5976    1.2894    0.1934 C   0  0  0  0  0  0
  -10.1388   -0.7474   -1.1225 C   0  0  0  0  0  0
   -7.5296   -0.6350    1.2157 O   0  0  0  0  0  0
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    3.8110    3.0815   -0.2658 H   0  0  0  0  0  0
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    5.9287   -2.1412    0.5900 H   0  0  0  0  0  0
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    9.3871    1.4211    0.6584 H   0  0  0  0  0  0
    4.8370   -2.0400   -1.5631 H   0  0  0  0  0  0
    2.5804   -3.1287   -1.7955 H   0  0  0  0  0  0
    0.8898    1.1020    0.6379 H   0  0  0  0  0  0
   -0.6214   -2.1785    0.4383 H   0  0  0  0  0  0
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  -11.5297    0.8431    0.5438 H   0  0  0  0  0  0
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  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
 11 16  2  0  0  0
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 18 23  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 30  1  0  0  0
 26 48  1  0  0  0
 27 31  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 31  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 31  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  CHG  1  31   1
M  END
> <id>
ZINC03814454

> <Cluster>
12

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
26_S_30_25_27_48

> <r_mmffld_Potential_Energy-OPLS_2005>
-83.8952

> <r_mmffld_RMS_Derivative-OPLS_2005>
9.76348e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814449
                    3D
 Structure written by MMmdl.
 39 42  0  0  1  0            999 V2000
    6.0023    1.6480   -0.1278 C   0  0  0  0  0  0
    6.7339    0.4553   -0.0302 C   0  0  0  0  0  0
    6.0260   -0.7465    0.1245 C   0  0  0  0  0  0
    4.6828   -0.7985    0.1879 N   0  0  0  0  0  0
    3.9615    0.3360    0.0662 C   0  0  0  0  0  0
    4.5983    1.5883   -0.0699 C   0  0  0  0  0  0
    2.5479    0.3786    0.1484 N   0  0  0  0  0  0
    1.6675   -0.5803   -0.1838 C   0  0  0  0  0  0
    1.9356   -1.5682   -0.8602 O   0  0  0  0  0  0
    0.4255   -0.2799    0.2396 N   0  0  0  0  0  0
   -0.7639   -1.0497    0.1129 C   0  0  0  0  0  0
   -0.7922   -2.4523   -0.1170 C   0  0  0  0  0  0
   -2.0206   -3.1543   -0.2025 C   0  0  0  0  0  0
   -3.2520   -2.4782   -0.0530 C   0  0  0  0  0  0
   -3.2057   -1.0964    0.1898 C   0  0  0  0  0  0
   -2.0074   -0.4049    0.2662 C   0  0  0  0  0  0
   -2.3301    1.0436    0.5452 C   0  0  1  0  0  0
   -1.9712    2.0676   -0.5327 C   0  0  0  0  0  0
   -3.0917    3.1108   -0.4060 C   0  0  0  0  0  0
   -4.3267    2.3334    0.0885 C   0  0  0  0  0  0
   -3.7928    1.0579    0.5434 N   0  0  0  0  0  0
   -4.3442   -0.1570    0.3449 C   0  0  0  0  0  0
   -5.5330   -0.4359    0.2016 O   0  0  0  0  0  0
    6.5087    2.5948   -0.2458 H   0  0  0  0  0  0
    7.8130    0.4552   -0.0726 H   0  0  0  0  0  0
    6.5497   -1.6871    0.2100 H   0  0  0  0  0  0
    4.0281    2.5014   -0.1511 H   0  0  0  0  0  0
    2.1807    1.2244    0.5390 H   0  0  0  0  0  0
    0.3045    0.6029    0.6999 H   0  0  0  0  0  0
    0.1218   -3.0180   -0.2267 H   0  0  0  0  0  0
   -2.0123   -4.2190   -0.3858 H   0  0  0  0  0  0
   -4.1972   -2.9982   -0.1253 H   0  0  0  0  0  0
   -1.9657    1.3390    1.5301 H   0  0  0  0  0  0
   -0.9706    2.4842   -0.4180 H   0  0  0  0  0  0
   -2.0273    1.6025   -1.5190 H   0  0  0  0  0  0
   -2.8130    3.8597    0.3367 H   0  0  0  0  0  0
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  1  6  2  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 16  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 14 15  2  0  0  0
 14 32  1  0  0  0
 15 22  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
M  END
> <id>
ZINC03814449

> <Cluster>
13

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
17_R_21_16_18_33

> <r_mmffld_Potential_Energy-OPLS_2005>
5.94611

> <r_mmffld_RMS_Derivative-OPLS_2005>
8.87316e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814441
                    3D
 Structure written by MMmdl.
 34 36  0  0  1  0            999 V2000
   -3.3001    1.7981    0.1137 C   0  0  0  0  0  0
   -4.5928    1.2361    0.1083 C   0  0  0  0  0  0
   -4.7435   -0.1617    0.0359 C   0  0  0  0  0  0
   -3.6162   -1.0002   -0.0390 C   0  0  0  0  0  0
   -2.3251   -0.4355   -0.0335 C   0  0  0  0  0  0
   -2.1607    0.9682    0.0431 C   0  0  0  0  0  0
   -0.9437    1.5434    0.0494 N   0  0  0  0  0  0
    0.2156    0.8901   -0.0036 N   0  0  0  0  0  0
    1.3213    1.5629    0.0216 C   0  0  0  0  0  0
    2.6593    0.9968   -0.0263 C   0  0  0  0  0  0
    3.0929   -0.3379   -0.1074 C   0  0  0  0  0  0
    4.4848   -0.5766   -0.1373 C   0  0  0  0  0  0
    5.4056    0.4998   -0.0864 C   0  0  0  0  0  0
    4.9539    1.8373   -0.0047 C   0  0  0  0  0  0
    3.5651    2.0502    0.0234 C   0  0  0  0  0  0
    2.8645    3.2603    0.1004 N   0  0  0  0  0  0
    1.5415    3.0443    0.1029 C   0  0  0  0  0  0
    0.6698    3.9132    0.1609 O   0  0  0  0  0  0
    5.1704   -2.4710   -0.2543 Br  0  0  0  0  0  0
   -6.3798   -0.8890    0.0035 S   0  0  0  0  0  0
   -6.5315   -1.8062    1.1395 O   0  0  0  0  0  0
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  1  6  2  0  0  0
  1  2  1  0  0  0
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  2  3  2  0  0  0
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  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  2  0  0  0
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  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
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  8  9  2  0  0  0
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 20 21  2  0  0  0
 20 22  2  0  0  0
 20 23  1  0  0  0
 23 33  1  0  0  0
 23 34  1  0  0  0
M  END
> <id>
ZINC03814441

> <Cluster>
14

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
21.3733

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000103087

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814443
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
    5.3673   -0.0871    2.3607 C   0  0  0  0  0  0
    5.4605    0.8092    1.2078 N   0  0  2  0  0  0
    5.1877    0.1458   -0.3472 S   0  0  0  0  0  0
    5.8746   -1.1530   -0.3819 O   0  0  0  0  0  0
    5.5125    1.2036   -1.3123 O   0  0  0  0  0  0
    3.4178   -0.1317   -0.3603 C   0  0  0  0  0  0
    2.9052   -1.4200   -0.5990 C   0  0  0  0  0  0
    1.5114   -1.6278   -0.5841 C   0  0  0  0  0  0
    0.6269   -0.5567   -0.3303 C   0  0  0  0  0  0
    1.1570    0.7342   -0.0869 C   0  0  0  0  0  0
    2.5506    0.9447   -0.1007 C   0  0  0  0  0  0
   -0.6944   -0.8237   -0.3267 N   0  0  0  0  0  0
   -1.7663    0.0418   -0.1381 C   0  0  0  0  0  0
   -3.0688   -0.3080   -0.0939 C   0  0  0  0  0  0
   -4.2277    0.5556    0.0940 C   0  0  0  0  0  0
   -4.3403    1.9454    0.2771 C   0  0  0  0  0  0
   -5.6368    2.4884    0.4336 C   0  0  0  0  0  0
   -6.7809    1.6513    0.4055 C   0  0  0  0  0  0
   -6.6497    0.2559    0.2203 C   0  0  0  0  0  0
   -5.3503   -0.2558    0.0675 C   0  0  0  0  0  0
   -4.9378   -1.5766   -0.1280 N   0  0  0  0  0  0
   -3.6035   -1.6669   -0.2307 C   0  0  0  0  0  0
   -2.9876   -2.7178   -0.4080 O   0  0  0  0  0  0
    6.1257   -0.8687    2.2935 H   0  0  0  0  0  0
    5.5205    0.4698    3.2852 H   0  0  0  0  0  0
    4.3855   -0.5604    2.3975 H   0  0  0  0  0  0
    6.3451    1.3140    1.1840 H   0  0  0  0  0  0
    3.5815   -2.2400   -0.7920 H   0  0  0  0  0  0
    1.1269   -2.6203   -0.7707 H   0  0  0  0  0  0
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  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  6 11  2  0  0  0
  6  7  1  0  0  0
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  7 28  1  0  0  0
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 10 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 15 20  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
M  END
> <id>
ZINC03814443

> <Cluster>
14

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
19.1192

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.0001626

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC04617747
                    3D
 Structure written by MMmdl.
 40 42  0  0  1  0            999 V2000
   -6.1858    2.3189    0.7166 C   0  0  0  0  0  0
   -7.2580    1.3949    0.7999 C   0  0  0  0  0  0
   -7.0412    0.0158    0.5778 C   0  0  0  0  0  0
   -5.7313   -0.3914    0.2753 C   0  0  0  0  0  0
   -4.6781    0.5054    0.1930 C   0  0  0  0  0  0
   -4.8765    1.8808    0.4101 C   0  0  0  0  0  0
   -3.4849   -0.2637   -0.1370 C   0  0  0  0  0  0
   -2.2247    0.1828   -0.3213 C   0  0  0  0  0  0
   -1.1283   -0.6019   -0.6608 N   0  0  0  0  0  0
    0.1765   -0.2734   -0.6893 C   0  0  0  0  0  0
    1.0889   -1.2436   -1.1564 C   0  0  0  0  0  0
    2.4702   -0.9696   -1.1943 C   0  0  0  0  0  0
    2.9429    0.2805   -0.7518 C   0  0  0  0  0  0
    2.0448    1.2624   -0.2925 C   0  0  0  0  0  0
    0.6633    0.9850   -0.2602 C   0  0  0  0  0  0
    4.7027    0.6286   -0.7521 S   0  0  0  0  0  0
    5.4398   -0.4234   -1.4647 O   0  0  0  0  0  0
    4.9186    2.0500   -1.0521 O   0  0  0  0  0  0
    5.1887    0.4894    0.8878 N   0  0  0  0  0  0
    5.0174   -0.5954    1.7157 C   0  0  0  0  0  0
    5.7583   -0.5683    2.8765 N   0  0  0  0  0  0
   -3.9262   -1.6588   -0.2378 C   0  0  0  0  0  0
   -3.2490   -2.6540   -0.4972 O   0  0  0  0  0  0
   -5.2436   -1.6744    0.0120 N   0  0  0  0  0  0
    4.2172   -1.5634    1.4684 N   0  0  0  0  0  0
   -6.3724    3.3697    0.8871 H   0  0  0  0  0  0
   -8.2522    1.7487    1.0336 H   0  0  0  0  0  0
   -7.8555   -0.6918    0.6382 H   0  0  0  0  0  0
   -4.0579    2.5817    0.3426 H   0  0  0  0  0  0
   -2.0218    1.2384   -0.2389 H   0  0  0  0  0  0
   -1.3589   -1.5728   -0.8624 H   0  0  0  0  0  0
    0.7318   -2.2066   -1.4949 H   0  0  0  0  0  0
    3.1622   -1.7162   -1.5573 H   0  0  0  0  0  0
    2.4104    2.2284    0.0244 H   0  0  0  0  0  0
   -0.0065    1.7504    0.1008 H   0  0  0  0  0  0
    5.7845    1.2634    1.1157 H   0  0  0  0  0  0
    6.4349    0.1421    3.1155 H   0  0  0  0  0  0
    5.7421   -1.2956    3.5773 H   0  0  0  0  0  0
   -5.8165   -2.5028    0.0053 H   0  0  0  0  0  0
    4.2173   -2.2713    2.1883 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4 24  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 15  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 18  2  0  0  0
 16 19  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 25  2  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
M  END
> <id>
ZINC04617747

> <Cluster>
14

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-28.5859

> <r_mmffld_RMS_Derivative-OPLS_2005>
8.51225e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814440
                    3D
 Structure written by MMmdl.
 34 37  0  0  1  0            999 V2000
   -5.2182   -2.5433   -0.1221 C   0  0  0  0  0  0
   -5.9444   -1.3267   -0.0699 C   0  0  0  0  0  0
   -5.2719   -0.0829   -0.0380 C   0  0  0  0  0  0
   -3.8673   -0.0987   -0.0584 C   0  0  0  0  0  0
   -3.1556   -1.2902   -0.1083 C   0  0  0  0  0  0
   -3.8042   -2.5367   -0.1432 C   0  0  0  0  0  0
   -1.7251   -0.9608   -0.1257 C   0  0  0  0  0  0
   -0.8058   -1.7670   -0.2403 O   0  0  0  0  0  0
   -1.6794    0.5221   -0.0463 C   0  0  0  0  0  0
   -0.5871    1.3368   -0.0108 C   0  0  0  0  0  0
    0.8738    1.0920    0.0238 C   0  0  0  0  0  0
    1.6751   -0.0645    0.1442 C   0  0  0  0  0  0
    3.0798    0.0792    0.1277 C   0  0  0  0  0  0
    3.6895    1.3507    0.0109 C   0  0  0  0  0  0
    2.8875    2.5092   -0.0711 C   0  0  0  0  0  0
    1.4922    2.3360   -0.0563 C   0  0  0  0  0  0
    0.5135    3.3219   -0.0863 N   0  0  0  0  0  0
   -0.7162    2.8016   -0.0313 C   0  0  0  0  0  0
   -1.7395    3.4852   -0.0110 O   0  0  0  0  0  0
    4.0923   -1.3906    0.2516 S   0  0  0  0  0  0
    5.5127   -1.0198    0.1878 O   0  0  0  0  0  0
    3.5551   -2.2650    1.3016 O   0  0  0  0  0  0
   -3.0126    0.9264   -0.0380 N   0  0  0  0  0  0
    3.6912   -2.1005   -1.2022 O   0  0  0  0  0  0
   -5.7492   -3.4845   -0.1470 H   0  0  0  0  0  0
   -7.0244   -1.3494   -0.0550 H   0  0  0  0  0  0
   -5.8229    0.8454    0.0008 H   0  0  0  0  0  0
   -3.2345   -3.4540   -0.1850 H   0  0  0  0  0  0
    1.2814   -1.0550    0.2724 H   0  0  0  0  0  0
    4.7681    1.4271    0.0001 H   0  0  0  0  0  0
    3.3362    3.4901   -0.1383 H   0  0  0  0  0  0
    0.7091    4.3098   -0.1142 H   0  0  0  0  0  0
   -3.2883    1.9025    0.0006 H   0  0  0  0  0  0
    2.9412   -2.6456   -1.0354 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4 23  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 18  1  0  0  0
 10 11  1  0  0  0
 11 16  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 22  2  0  0  0
 20 24  1  0  0  0
 23 33  1  0  0  0
 24 34  1  0  0  0
M  END
> <id>
ZINC03814440

> <Cluster>
15

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
27.7954

> <r_mmffld_RMS_Derivative-OPLS_2005>
9.88071e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814462
                    3D
 Structure written by MMmdl.
 45 48  0  0  1  0            999 V2000
   -1.5291    5.1832    0.1095 C   0  0  0  0  0  0
   -2.7567    4.8233   -0.4785 C   0  0  0  0  0  0
   -3.2036    3.4886   -0.4201 C   0  0  0  0  0  0
   -2.4247    2.5011    0.2197 C   0  0  0  0  0  0
   -1.1987    2.8718    0.8168 C   0  0  0  0  0  0
   -0.7511    4.2058    0.7585 C   0  0  0  0  0  0
   -2.8925    1.2375    0.2734 N   0  0  0  0  0  0
   -2.3322   -0.0085    0.1355 C   0  0  0  0  0  0
   -3.2279   -0.9926    0.1527 N   0  0  0  0  0  0
   -2.6200   -2.1980    0.0083 C   0  0  0  0  0  0
   -1.2327   -2.4487   -0.1496 C   0  0  0  0  0  0
   -0.4170   -1.2948   -0.1530 C   0  0  0  0  0  0
   -1.0094   -0.0837   -0.0069 N   0  0  0  0  0  0
    0.9527   -1.3796   -0.2993 O   0  0  0  0  0  0
    1.6978   -0.1671   -0.2850 C   0  0  0  0  0  0
    3.1926   -0.4906   -0.4457 C   0  0  0  0  0  0
    3.7244   -1.3311    0.7339 C   0  0  0  0  0  0
    5.2226   -1.6419    0.5816 C   0  0  0  0  0  0
    6.0451   -0.3544    0.4193 C   0  0  0  0  0  0
    5.5265    0.4866   -0.7572 C   0  0  0  0  0  0
    4.0282    0.7961   -0.6023 C   0  0  0  0  0  0
   -0.9762   -3.8096   -0.2694 N   0  0  0  0  0  0
   -2.2000   -4.3261   -0.1812 C   0  0  0  0  0  0
   -3.2056   -3.4497   -0.0193 N   0  0  0  0  0  0
   -1.1855    6.2067    0.0644 H   0  0  0  0  0  0
   -3.3568    5.5708   -0.9761 H   0  0  0  0  0  0
   -4.1465    3.2305   -0.8793 H   0  0  0  0  0  0
   -0.5935    2.1352    1.3246 H   0  0  0  0  0  0
    0.1897    4.4764    1.2145 H   0  0  0  0  0  0
   -3.8965    1.1756    0.2558 H   0  0  0  0  0  0
    1.3678    0.4734   -1.1049 H   0  0  0  0  0  0
    1.5292    0.3752    0.6472 H   0  0  0  0  0  0
    3.3054   -1.0765   -1.3593 H   0  0  0  0  0  0
    3.5548   -0.7999    1.6714 H   0  0  0  0  0  0
    3.1657   -2.2653    0.8073 H   0  0  0  0  0  0
    5.3750   -2.2865   -0.2853 H   0  0  0  0  0  0
    5.5755   -2.2030    1.4476 H   0  0  0  0  0  0
    7.0967   -0.6006    0.2671 H   0  0  0  0  0  0
    5.9953    0.2306    1.3388 H   0  0  0  0  0  0
    5.6947   -0.0491   -1.6926 H   0  0  0  0  0  0
    6.0931    1.4158   -0.8286 H   0  0  0  0  0  0
    3.6816    1.3619   -1.4681 H   0  0  0  0  0  0
    3.8775    1.4405    0.2651 H   0  0  0  0  0  0
   -2.3669   -5.3937   -0.2378 H   0  0  0  0  0  0
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  1  6  2  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8 13  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
M  END
> <id>
ZINC03814462

> <Cluster>
16

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-57.438

> <r_mmffld_RMS_Derivative-OPLS_2005>
5.47065e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC00603011
                    3D
 Structure written by MMmdl.
 50 53  0  0  1  0            999 V2000
   -2.1089   -3.1417   -0.3791 C   0  0  0  0  0  0
   -3.4496   -2.7135   -0.4509 C   0  0  0  0  0  0
   -3.8214   -1.4853    0.1261 C   0  0  0  0  0  0
   -2.8685   -0.6857    0.7841 C   0  0  0  0  0  0
   -1.5293   -1.1175    0.8554 C   0  0  0  0  0  0
   -1.1393   -2.3425    0.2652 C   0  0  0  0  0  0
    0.1304   -2.7880    0.3289 N   0  0  0  0  0  0
    1.3650   -2.2049    0.1780 C   0  0  0  0  0  0
    2.3671   -3.0793    0.2061 N   0  0  0  0  0  0
    3.5592   -2.4482    0.0471 C   0  0  0  0  0  0
    3.7791   -1.0584   -0.1336 C   0  0  0  0  0  0
    2.6080   -0.2675   -0.1457 C   0  0  0  0  0  0
    1.4101   -0.8835    0.0147 N   0  0  0  0  0  0
    2.6627    1.1011   -0.3140 O   0  0  0  0  0  0
    1.4345    1.8201   -0.3125 C   0  0  0  0  0  0
    1.7250    3.3186   -0.4990 C   0  0  0  0  0  0
    2.5537    3.8889    0.6710 C   0  0  0  0  0  0
    2.8314    5.3908    0.4927 C   0  0  0  0  0  0
    1.5261    6.1818    0.3169 C   0  0  0  0  0  0
    0.6965    5.6247   -0.8500 C   0  0  0  0  0  0
    0.4202    4.1228   -0.6694 C   0  0  0  0  0  0
    5.1335   -0.7746   -0.2626 N   0  0  0  0  0  0
    5.6769   -1.9853   -0.1577 C   0  0  0  0  0  0
    4.8231   -3.0070    0.0236 N   0  0  0  0  0  0
   -5.5327   -0.9646    0.0419 S   0  0  0  0  0  0
   -5.7104    0.2206    0.8907 O   0  0  0  0  0  0
   -5.9829   -0.9813   -1.3553 O   0  0  0  0  0  0
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    3.3847    5.7710    1.3522 H   0  0  0  0  0  0
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    1.2281    5.7887   -1.7885 H   0  0  0  0  0  0
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   -0.1381    3.7495   -1.5289 H   0  0  0  0  0  0
   -0.2210    3.9733    0.2006 H   0  0  0  0  0  0
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   -6.1895   -2.1413    1.8309 H   0  0  0  0  0  0
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  1  6  2  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
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  4 31  1  0  0  0
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 10 11  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
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 15 35  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
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 20 21  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 27  2  0  0  0
 25 28  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  END
> <id>
ZINC00603011

> <Cluster>
16

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-83.7354

> <r_mmffld_RMS_Derivative-OPLS_2005>
6.21135e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC00023841
                    3D
 Structure written by MMmdl.
 40 43  0  0  1  0            999 V2000
   -4.6102    2.2501   -0.5513 C   0  0  0  0  0  0
   -3.9980    1.0361   -0.9179 C   0  0  0  0  0  0
   -2.6620    0.7825   -0.5517 C   0  0  0  0  0  0
   -1.9300    1.7432    0.1786 C   0  0  0  0  0  0
   -2.5503    2.9542    0.5516 C   0  0  0  0  0  0
   -3.8866    3.2085    0.1845 C   0  0  0  0  0  0
   -0.4986    1.4634    0.5964 C   0  0  0  0  0  0
    0.1646    0.6042   -0.3199 O   0  0  0  0  0  0
    1.4233    0.2369    0.0812 C   0  0  0  0  0  0
    2.5348    0.9880   -0.3343 C   0  0  0  0  0  0
    2.6023    2.1095   -1.1427 C   0  0  0  0  0  0
    3.9506    2.4053   -1.1991 N   0  0  0  0  0  0
    4.7085    1.5205   -0.4656 N   0  0  0  0  0  0
    3.8217    0.6493    0.0617 C   0  0  0  0  0  0
    4.0595   -0.4074    0.8562 N   0  0  0  0  0  0
    3.0076   -1.1522    1.2631 C   0  0  0  0  0  0
    1.6708   -0.8935    0.8933 C   0  0  0  0  0  0
    0.6000   -1.7918    1.3959 C   0  0  0  0  0  0
    0.5633   -2.1220    2.5812 O   0  0  0  0  0  0
   -0.4250   -2.2750    0.4246 C   0  0  0  0  0  0
   -0.1366   -2.4183   -0.9539 C   0  0  0  0  0  0
   -1.1267   -2.8737   -1.8468 C   0  0  0  0  0  0
   -2.4108   -3.1983   -1.3702 C   0  0  0  0  0  0
   -2.7036   -3.0726    0.0008 C   0  0  0  0  0  0
   -1.7138   -2.6170    0.8938 C   0  0  0  0  0  0
   -5.6357    2.4442   -0.8315 H   0  0  0  0  0  0
   -4.5517    0.2964   -1.4779 H   0  0  0  0  0  0
   -2.2018   -0.1543   -0.8328 H   0  0  0  0  0  0
   -2.0041    3.6917    1.1216 H   0  0  0  0  0  0
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    0.0482    2.4048    0.6713 H   0  0  0  0  0  0
    1.8650    2.7023   -1.6647 H   0  0  0  0  0  0
    4.3715    3.1704   -1.7098 H   0  0  0  0  0  0
    3.2517   -1.9943    1.8949 H   0  0  0  0  0  0
    0.8449   -2.1807   -1.3385 H   0  0  0  0  0  0
   -0.8995   -2.9765   -2.8983 H   0  0  0  0  0  0
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   -3.6870   -3.3267    0.3695 H   0  0  0  0  0  0
   -1.9484   -2.5250    1.9455 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 17  2  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
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 17 18  1  0  0  0
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 18 20  1  0  0  0
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 20 21  1  0  0  0
 21 22  2  0  0  0
 21 36  1  0  0  0
 22 23  1  0  0  0
 22 37  1  0  0  0
 23 24  2  0  0  0
 23 38  1  0  0  0
 24 25  1  0  0  0
 24 39  1  0  0  0
 25 40  1  0  0  0
M  END
> <id>
ZINC00023841

> <Cluster>
17

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
8.22099

> <r_mmffld_RMS_Derivative-OPLS_2005>
8.95644e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814450
                    3D
 Structure written by MMmdl.
 38 40  0  0  1  0            999 V2000
   -4.4875    1.2023    0.0951 C   0  0  0  0  0  0
   -5.8960    1.1909    0.0420 C   0  0  0  0  0  0
   -6.6026   -0.0210   -0.1321 C   0  0  0  0  0  0
   -5.8651   -1.2209   -0.2499 C   0  0  0  0  0  0
   -4.4569   -1.2074   -0.1954 C   0  0  0  0  0  0
   -3.7501    0.0025   -0.0245 C   0  0  0  0  0  0
   -2.2893   -0.0041    0.0273 C   0  0  0  0  0  0
   -1.4024   -1.0135    0.2856 C   0  0  0  0  0  0
   -0.1368   -0.3755    0.1811 C   0  0  0  0  0  0
   -0.2111    0.9061   -0.1254 N   0  0  0  0  0  0
   -1.5364    1.1254   -0.2178 N   0  0  0  0  0  0
    1.0160   -1.0331    0.3680 N   0  0  0  0  0  0
    2.3161   -0.7021    0.2669 C   0  0  0  0  0  0
    2.7879    0.5692    0.6666 C   0  0  0  0  0  0
    4.1569    0.8861    0.5631 C   0  0  0  0  0  0
    5.0558   -0.0753    0.0646 C   0  0  0  0  0  0
    4.5988   -1.3457   -0.3315 C   0  0  0  0  0  0
    3.2292   -1.6599   -0.2254 C   0  0  0  0  0  0
    6.7961    0.3131   -0.0968 S   0  0  0  0  0  0
    7.0000    1.7319    0.2227 O   0  0  0  0  0  0
    7.5940   -0.7389    0.5452 O   0  0  0  0  0  0
    7.0553    0.1670   -1.7693 N   0  0  0  0  0  0
   -8.0795   -0.0332   -0.1886 N   0  3  0  0  0  0
   -8.6706    1.0369   -0.0856 O   0  0  0  0  0  0
   -8.6437   -1.1123   -0.3366 O   0  5  0  0  0  0
   -3.9817    2.1449    0.2422 H   0  0  0  0  0  0
   -6.4381    2.1209    0.1393 H   0  0  0  0  0  0
   -6.3816   -2.1609   -0.3838 H   0  0  0  0  0  0
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   -1.6277   -2.0417    0.5216 H   0  0  0  0  0  0
   -1.9040    2.0338   -0.4613 H   0  0  0  0  0  0
    0.8668   -2.0242    0.4559 H   0  0  0  0  0  0
    2.1023    1.3087    1.0548 H   0  0  0  0  0  0
    4.5173    1.8584    0.8648 H   0  0  0  0  0  0
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  1  6  2  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 18  2  0  0  0
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 15 16  1  0  0  0
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 17 18  1  0  0  0
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 19 20  2  0  0  0
 19 21  2  0  0  0
 19 22  1  0  0  0
 22 37  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
M  CHG  2  23   1  25  -1
M  END
> <id>
ZINC03814450

> <Cluster>
18

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-35.3793

> <r_mmffld_RMS_Derivative-OPLS_2005>
7.33715e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814465
                    3D
 Structure written by MMmdl.
 39 41  0  0  1  0            999 V2000
   -5.5269    5.0323    0.1590 C   0  0  0  0  0  0
   -5.4335    3.5538   -0.2368 C   0  0  0  0  0  0
   -4.0604    2.9440    0.0821 C   0  0  0  0  0  0
   -3.9635    1.4659   -0.3118 C   0  0  0  0  0  0
   -2.6658    1.0054    0.0205 O   0  0  0  0  0  0
   -2.3802   -0.3451   -0.0466 C   0  0  0  0  0  0
   -3.2169   -1.3162   -0.6690 C   0  0  0  0  0  0
   -4.4779   -1.4126   -1.3611 C   0  0  0  0  0  0
   -4.7483   -2.6424   -1.7316 N   0  0  0  0  0  0
   -3.6937   -3.3823   -1.3090 N   0  0  0  0  0  0
   -2.7259   -2.6472   -0.6601 C   0  0  0  0  0  0
   -1.5628   -3.1061   -0.1354 N   0  0  0  0  0  0
   -0.8103   -2.1483    0.4411 C   0  0  0  0  0  0
   -1.1553   -0.7835    0.5138 C   0  0  0  0  0  0
   -0.2187    0.1583    1.1879 C   0  0  0  0  0  0
   -0.6015    0.9243    2.0721 O   0  0  0  0  0  0
    1.2071    0.1085    0.7596 C   0  0  0  0  0  0
    2.2372    0.0332    1.7281 C   0  0  0  0  0  0
    3.5877    0.0076    1.3296 C   0  0  0  0  0  0
    3.9240    0.0568   -0.0345 C   0  0  0  0  0  0
    2.9084    0.1302   -1.0038 C   0  0  0  0  0  0
    1.5560    0.1581   -0.6125 C   0  0  0  0  0  0
    0.6048    0.2398   -1.5740 F   0  0  0  0  0  0
    5.8614    0.0160   -0.6011 Br  0  0  0  0  0  0
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   -5.3624    5.1662    1.2287 H   0  0  0  0  0  0
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  1  2  1  0  0  0
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  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
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  5  6  1  0  0  0
  6 14  2  0  0  0
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  7 11  2  0  0  0
  7  8  1  0  0  0
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  8 35  1  0  0  0
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 20 24  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
M  END
> <id>
ZINC03814465

> <Cluster>
19

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-1.16443

> <r_mmffld_RMS_Derivative-OPLS_2005>
9.76733e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814453
                    3D
 Structure written by MMmdl.
 42 44  0  0  1  0            999 V2000
    7.7113    0.5480    2.2494 C   0  0  0  0  0  0
    6.9871    0.2990    0.9420 C   0  0  0  0  0  0
    7.6897   -0.2089   -0.1705 C   0  0  0  0  0  0
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    5.6101    0.5854    0.8301 C   0  0  0  0  0  0
    3.6226    0.6239   -0.5271 N   0  0  0  0  0  0
    2.5079    0.2083    0.0840 C   0  0  0  0  0  0
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    1.2599   -0.8173    1.8217 C   0  0  0  0  0  0
    0.1229   -0.5470    1.1616 N   0  0  0  0  0  0
    0.2455    0.0816    0.0035 C   0  0  0  0  0  0
    1.3715    0.4743   -0.5707 N   0  0  0  0  0  0
   -0.8897    0.3931   -0.7067 N   0  0  0  0  0  0
   -2.2133    0.3035   -0.4733 C   0  0  0  0  0  0
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   -5.0002    0.1650   -0.0594 C   0  0  0  0  0  0
   -4.4486    1.2663   -0.7391 C   0  0  0  0  0  0
   -3.0563    1.3337   -0.9467 C   0  0  0  0  0  0
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 18 38  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 24  2  0  0  0
 22 25  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
M  END
> <id>
ZINC03814453

> <Cluster>
20

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-156.859

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000154303

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC00582575
                    3D
 Structure written by MMmdl.
 52 54  0  0  1  0            999 V2000
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   -0.4126   -4.4570    0.4521 C   0  0  0  0  0  0
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    1.2062   -1.0782    0.1154 C   0  0  0  0  0  0
    0.1689   -0.2584    0.3095 N   0  0  0  0  0  0
    0.3700    1.0774    0.3925 C   0  0  0  0  0  0
    1.6904    1.5645    0.2534 C   0  0  0  0  0  0
    2.6898    0.5767    0.0451 C   0  0  0  0  0  0
    2.4921   -0.7700   -0.0325 N   0  0  0  0  0  0
    3.8785    1.2821   -0.0602 N   0  0  0  0  0  0
    3.5237    2.6080    0.0860 C   0  0  0  0  0  0
    2.2494    2.8352    0.2702 N   0  0  0  0  0  0
    5.2132    0.7431   -0.2778 C   0  0  0  0  0  0
    5.8000    1.2412   -1.6076 C   0  0  0  0  0  0
    6.1356    1.0555    0.9106 C   0  0  0  0  0  0
   -0.6617    1.9240    0.5845 N   0  0  0  0  0  0
   -1.9901    1.7195    0.6759 C   0  0  0  0  0  0
   -2.5203    0.7050    1.5037 C   0  0  0  0  0  0
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    4.2502    3.4081    0.0498 H   0  0  0  0  0  0
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  1  2  1  0  0  0
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 25 26  1  0  0  0
 25 27  1  0  0  0
 26 52  1  0  0  0
M  END
> <id>
ZINC00582575

> <Cluster>
21

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
4_R_7_5_2_35

> <r_mmffld_Potential_Energy-OPLS_2005>
-24.2801

> <r_mmffld_RMS_Derivative-OPLS_2005>
7.11773e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814437
                    3D
 Structure written by MMmdl.
 54 56  0  0  1  0            999 V2000
   -1.0331    4.7556    1.7494 C   0  0  0  0  0  0
   -0.4187    4.5913    0.3457 C   0  0  0  0  0  0
    0.9465    5.2998    0.3037 C   0  0  0  0  0  0
   -0.3217    3.0972   -0.0632 C   0  0  2  0  0  0
    0.2680    2.8528   -1.4675 C   0  0  0  0  0  0
   -0.5306    3.4924   -2.4503 O   0  0  0  0  0  0
   -1.6235    2.4500    0.0182 N   0  0  0  0  0  0
   -1.8690    1.1078    0.1514 C   0  0  0  0  0  0
   -0.8171    0.3220    0.3928 N   0  0  0  0  0  0
   -0.9807   -1.0136    0.5286 C   0  0  0  0  0  0
   -2.2906   -1.5364    0.4192 C   0  0  0  0  0  0
   -3.3121   -0.5822    0.1608 C   0  0  0  0  0  0
   -3.1477    0.7636    0.0131 N   0  0  0  0  0  0
   -4.4851   -1.3183    0.0886 N   0  0  0  0  0  0
   -4.1007   -2.6271    0.2986 C   0  0  0  0  0  0
   -2.8232   -2.8170    0.4964 N   0  0  0  0  0  0
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    1.4002   -1.6159    0.5713 C   0  0  0  0  0  0
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  1 32  1  0  0  0
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  2  3  1  0  0  0
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 25 27  1  0  0  0
 26 54  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
M  CHG  1  30  -1
M  END
> <id>
ZINC03814437

> <Cluster>
21

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
4_R_7_5_2_38

> <r_mmffld_Potential_Energy-OPLS_2005>
-10.793

> <r_mmffld_RMS_Derivative-OPLS_2005>
9.68773e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814439
                    3D
 Structure written by MMmdl.
 59 63  0  0  1  0            999 V2000
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    2.4953    2.1478    0.3201 N   0  0  0  0  0  0
    1.3552    1.4021    0.0556 C   0  0  0  0  0  0
   -0.0142    1.7243   -0.0959 C   0  0  0  0  0  0
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   -0.4396   -0.5308   -0.4686 C   0  0  0  0  0  0
    0.8023   -0.9887   -0.3478 N   0  0  0  0  0  0
    1.6780    0.0258   -0.0857 C   0  0  0  0  0  0
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 27 58  1  0  0  0
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M  CHG  1  27   1
M  END
> <id>
ZINC03814439

> <Cluster>
22

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
9.5808

> <r_mmffld_RMS_Derivative-OPLS_2005>
7.88461e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814451
                    3D
 Structure written by MMmdl.
 49 51  0  0  1  0            999 V2000
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   -3.6354    0.1576   -0.6825 C   0  0  0  0  0  0
   -2.8055   -0.7570    0.0028 C   0  0  0  0  0  0
   -3.3993   -1.8317    0.6981 C   0  0  0  0  0  0
   -4.8000   -1.9860    0.7173 C   0  0  0  0  0  0
   -5.6296   -1.0738    0.0259 C   0  0  0  0  0  0
   -7.1238   -1.2112    0.0475 C   0  0  0  0  0  0
   -7.8703   -0.2417   -0.0044 O   0  0  0  0  0  0
   -7.5969   -2.4505    0.0513 N   0  0  0  0  0  0
   -1.4610   -0.6564   -0.0093 N   0  0  0  0  0  0
   -0.5637    0.3845    0.0251 C   0  0  0  0  0  0
   -1.0181    1.6294   -0.0126 N   0  0  0  0  0  0
   -0.1136    2.6138    0.0307 C   0  0  0  0  0  0
    1.2705    2.3475    0.1212 C   0  0  0  0  0  0
    1.6243    0.9872    0.1548 C   0  0  0  0  0  0
    0.6979    0.0043    0.1099 N   0  0  0  0  0  0
    2.9565    0.6325    0.2426 O   0  0  0  0  0  0
    3.2899   -0.7514    0.2394 C   0  0  0  0  0  0
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    7.1354   -2.0611    1.4527 H   0  0  0  0  0  0
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  1  6  2  0  0  0
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  3  4  1  0  0  0
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  4 30  1  0  0  0
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 18 36  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 38  1  0  0  0
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 21 22  1  0  0  0
 21 40  1  0  0  0
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 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END
> <id>
ZINC03814451

> <Cluster>
23

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-122.338

> <r_mmffld_RMS_Derivative-OPLS_2005>
7.26529e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814447
                    3D
 Structure written by MMmdl.
 41 44  0  0  1  0            999 V2000
   -6.5033    2.0020    1.7769 C   0  0  0  0  0  0
   -7.6221    1.7257    0.9508 C   0  0  0  0  0  0
   -7.5004    0.8662   -0.1651 C   0  0  0  0  0  0
   -6.2363    0.3062   -0.4140 C   0  0  0  0  0  0
   -5.1386    0.5715    0.3884 C   0  0  0  0  0  0
   -5.2421    1.4239    1.5022 C   0  0  0  0  0  0
   -4.0129   -0.1715   -0.1639 C   0  0  0  0  0  0
   -2.7421   -0.2169    0.2875 C   0  0  0  0  0  0
   -1.7015   -0.9490   -0.2734 N   0  0  0  0  0  0
   -0.4028   -0.9973    0.0861 C   0  0  0  0  0  0
    0.1378   -0.2242    1.1428 C   0  0  0  0  0  0
    1.5064   -0.3189    1.4659 C   0  0  0  0  0  0
    2.3393   -1.1837    0.7319 C   0  0  0  0  0  0
    1.8148   -1.9584   -0.3182 C   0  0  0  0  0  0
    0.4460   -1.8621   -0.6388 C   0  0  0  0  0  0
    4.0842   -1.3056    1.1264 S   0  0  0  0  0  0
    4.3926   -0.5134    2.3261 O   0  0  0  0  0  0
    4.5023   -2.7108    1.0188 O   0  0  0  0  0  0
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    3.5833    2.7617   -0.9080 C   0  0  0  0  0  0
    4.7742    3.0336   -1.5319 C   0  0  0  0  0  0
    5.8665    1.6773   -1.4637 S   0  0  0  0  0  0
   -4.5402   -0.8800   -1.3349 C   0  0  0  0  0  0
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  1  6  2  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4 27  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
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  9 10  1  0  0  0
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 10 15  2  0  0  0
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 16 17  2  0  0  0
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 20 24  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 40  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 41  1  0  0  0
M  END
> <id>
ZINC03814447

> <Cluster>
24

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-0.660749

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000109404

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814444
                    3D
 Structure written by MMmdl.
 42 45  0  0  1  0            999 V2000
   -8.4361   -0.0042   -0.1446 C   0  0  0  0  0  0
   -7.3649    0.9917   -0.1273 N   0  0  2  0  0  0
   -5.8058    0.5289    0.3985 S   0  0  0  0  0  0
   -5.9433   -0.7625    1.0852 O   0  0  0  0  0  0
   -5.2414    1.6988    1.0820 O   0  0  0  0  0  0
   -4.9133    0.2771   -1.1844 C   0  0  0  0  0  0
   -3.4767   -0.1500   -0.9405 C   0  0  0  0  0  0
   -3.1614   -1.5133   -0.7623 C   0  0  0  0  0  0
   -1.8274   -1.9103   -0.5490 C   0  0  0  0  0  0
   -0.7936   -0.9532   -0.5114 C   0  0  0  0  0  0
   -1.1124    0.4124   -0.6865 C   0  0  0  0  0  0
   -2.4457    0.8119   -0.8996 C   0  0  0  0  0  0
    0.4706   -1.3722   -0.3078 N   0  0  0  0  0  0
    1.5374   -0.5775   -0.2297 N   0  0  0  0  0  0
    2.7060   -1.0907   -0.0114 C   0  0  0  0  0  0
    3.9605   -0.3569    0.1053 C   0  0  0  0  0  0
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    5.6091    1.4300    0.1848 C   0  0  0  0  0  0
    4.2675    0.9874    0.0275 C   0  0  0  0  0  0
    3.1893    2.3362   -0.2540 S   0  0  0  0  0  0
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    5.8300    2.7972    0.0924 N   0  0  0  0  0  0
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    3.0929   -2.5282    0.1768 C   0  0  0  0  0  0
    2.3392   -3.5033    0.1531 O   0  0  0  0  0  0
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 23 24  2  0  0  0
 23 41  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 26 27  2  0  0  0
M  END
> <id>
ZINC03814444

> <Cluster>
25

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
13.5593

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000100568

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC04617746
                    3D
 Structure written by MMmdl.
 43 47  0  0  1  0            999 V2000
    5.8392    1.0467    0.0468 C   0  0  0  0  0  0
    5.1761    2.2951    0.0609 C   0  0  0  0  0  0
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    3.0503    1.1019    0.0024 C   0  0  0  0  0  0
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    5.1149   -0.1767    0.0106 C   0  0  0  0  0  0
    5.8227   -1.4540   -0.0032 C   0  0  0  0  0  0
    7.1570   -1.7803    0.0121 C   0  0  0  0  0  0
    7.2712   -3.1633   -0.0136 N   0  0  0  0  0  0
    6.0158   -3.6019   -0.0428 C   0  0  0  0  0  0
    5.0862   -2.6106   -0.0383 O   0  0  0  0  0  0
    1.6386    1.4636   -0.0135 C   0  0  0  0  0  0
    0.5683    0.6425   -0.0473 C   0  0  0  0  0  0
   -0.7643    1.0385   -0.0612 N   0  0  0  0  0  0
   -1.8804    0.2812   -0.0945 C   0  0  0  0  0  0
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   -3.0580   -1.8748   -0.1566 C   0  0  0  0  0  0
   -4.2892   -1.1936   -0.1632 C   0  0  0  0  0  0
   -4.3223    0.2091   -0.1358 C   0  0  0  0  0  0
   -3.1246    0.9498   -0.1015 C   0  0  0  0  0  0
   -5.6932    0.8504   -0.1455 C   0  0  0  0  0  0
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   -7.6107   -0.5970    1.0735 O   0  0  0  0  0  0
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  1  2  1  0  0  0
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  2 30  1  0  0  0
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  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 20  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 25  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 24  2  0  0  0
 22 25  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 28 43  1  0  0  0
M  END
> <id>
ZINC04617746

> <Cluster>
26

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
20.856

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000116911

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC04617745
                    3D
 Structure written by MMmdl.
 49 52  0  0  1  0            999 V2000
    2.5372   -4.8677    0.3397 C   0  0  0  0  0  0
    1.1246   -3.3870   -1.0634 C   0  0  0  0  0  0
    0.3022   -2.0847   -1.0499 C   0  0  0  0  0  0
   -0.8512   -2.1751   -0.0271 C   0  0  1  0  0  0
   -0.3161   -2.5868    1.3584 C   0  0  1  0  0  0
    0.4335   -3.9229    1.2464 C   0  0  0  0  0  0
    0.6454   -1.6538    1.8206 O   0  0  0  0  0  0
   -1.8234   -0.9847    0.0358 C   0  0  0  0  0  0
   -3.2164   -1.2460    0.0780 C   0  0  0  0  0  0
   -4.1395   -0.1876    0.1211 C   0  0  0  0  0  0
   -3.7015    1.1460    0.1433 C   0  0  0  0  0  0
   -2.3107    1.4313    0.1357 C   0  0  0  0  0  0
   -1.3734    0.3649    0.0889 C   0  0  0  0  0  0
   -0.0170    0.6131    0.1244 O   0  0  0  0  0  0
    0.4752    1.8985    0.1365 C   0  0  0  0  0  0
   -0.3365    2.9709    0.1994 C   0  0  0  0  0  0
   -1.7899    2.8255    0.1880 C   0  0  0  0  0  0
   -2.5260    3.8123    0.2305 O   0  0  0  0  0  0
    1.9370    2.0430    0.2181 C   0  0  0  0  0  0
    2.4963    2.7109    1.3296 C   0  0  0  0  0  0
    3.8921    2.8647    1.4356 C   0  0  0  0  0  0
    4.7345    2.3565    0.4288 C   0  0  0  0  0  0
    4.1804    1.6967   -0.6851 C   0  0  0  0  0  0
    2.7849    1.5379   -0.7975 C   0  0  0  0  0  0
    2.1489    0.7497   -2.1983 Cl  0  0  0  0  0  0
   -4.6623    2.1186    0.1879 O   0  0  0  0  0  0
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    1.5720   -3.7454    0.3103 N   0  3  1  0  0  0
    3.4039   -4.6521   -0.2872 H   0  0  0  0  0  0
    2.9028   -5.0408    1.3532 H   0  0  0  0  0  0
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    1.9904   -3.2544   -1.7149 H   0  0  0  0  0  0
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    0.9795   -1.2714   -0.8084 H   0  0  0  0  0  0
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    0.7988   -4.2181    2.2320 H   0  0  0  0  0  0
    0.2203   -0.8062    1.9096 H   0  0  0  0  0  0
   -5.2023   -0.3835    0.1456 H   0  0  0  0  0  0
    0.0641    3.9729    0.2514 H   0  0  0  0  0  0
    1.8599    3.1063    2.1087 H   0  0  0  0  0  0
    4.3176    3.3783    2.2870 H   0  0  0  0  0  0
    5.8055    2.4828    0.5057 H   0  0  0  0  0  0
    4.8289    1.3229   -1.4643 H   0  0  0  0  0  0
   -4.3036    3.0028    0.1991 H   0  0  0  0  0  0
   -4.6382   -2.5743    0.0807 H   0  0  0  0  0  0
    2.0315   -2.9206    0.6859 H   0  0  0  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 37  1  0  0  0
  6 28  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8 13  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 19 24  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  CHG  1  28   1
M  END
> <id>
ZINC04617745

> <Cluster>
27

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
4_R_5_8_3_36

> <s_st_Chirality_2>
5_S_7_6_4_37

> <s_st_Chirality_3>
28_S_6_2_1_49

> <r_mmffld_Potential_Energy-OPLS_2005>
44.2565

> <r_mmffld_RMS_Derivative-OPLS_2005>
7.14045e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC04617748
                    3D
 Structure written by MMmdl.
 51 54  0  0  1  0            999 V2000
   -5.1272   -1.3725   -0.8463 C   0  0  0  0  0  0
   -3.9463   -0.6139   -0.6434 O   0  0  0  0  0  0
   -4.1126    0.7341   -0.4335 C   0  0  0  0  0  0
   -5.3434    1.4560   -0.4403 C   0  0  0  0  0  0
   -5.0124    2.7606   -0.1905 C   0  0  0  0  0  0
   -3.6365    2.8121   -0.0405 N   0  0  0  0  0  0
   -3.0616    1.5671   -0.1853 C   0  0  0  0  0  0
   -1.6527    1.3166   -0.0821 C   0  0  0  0  0  0
   -0.5522    2.0726    0.1520 C   0  0  0  0  0  0
    0.8569    1.6346    0.2355 C   0  0  0  0  0  0
    1.5911    2.7606    0.5871 C   0  0  0  0  0  0
    2.9765    2.7374    0.7986 C   0  0  0  0  0  0
    3.6311    1.4999    0.6413 C   0  0  0  0  0  0
    2.9167    0.3341    0.2673 C   0  0  0  0  0  0
    1.5078    0.3858    0.0446 C   0  0  0  0  0  0
    0.8239   -0.7086   -0.3585 N   0  0  0  0  0  0
    0.4591   -0.9195   -1.7603 C   0  0  0  0  0  0
    0.9487   -2.2848   -2.2684 C   0  0  0  0  0  0
    0.4662   -3.4199   -1.3510 C   0  0  0  0  0  0
    0.9297   -3.1603    0.0942 C   0  0  1  0  0  0
    0.4311   -1.7769    0.5664 C   0  0  0  0  0  0
    0.4508   -4.2688    1.0410 C   0  0  0  0  0  0
   -0.7404   -4.5160    1.1832 O   0  0  0  0  0  0
    1.3709   -4.9617    1.7015 N   0  0  0  0  0  0
    3.6776   -0.9113    0.1113 N   0  3  0  0  0  0
    4.1644   -1.1493   -0.9889 O   0  0  0  0  0  0
    3.8387   -1.6073    1.1101 O   0  5  0  0  0  0
    0.7349    3.8540    0.6785 N   0  0  0  0  0  0
   -0.5317    3.5161    0.4185 C   0  0  0  0  0  0
   -1.4541    4.3295    0.4258 O   0  0  0  0  0  0
   -5.7936   -1.3069    0.0148 H   0  0  0  0  0  0
   -5.6613   -1.0436   -1.7387 H   0  0  0  0  0  0
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   -6.3428    1.0817   -0.6060 H   0  0  0  0  0  0
   -5.6185    3.6512   -0.1061 H   0  0  0  0  0  0
   -3.0842    3.6486    0.1527 H   0  0  0  0  0  0
   -1.4673    0.2660   -0.2107 H   0  0  0  0  0  0
    3.5242    3.6273    1.0745 H   0  0  0  0  0  0
    4.6979    1.4335    0.7985 H   0  0  0  0  0  0
   -0.6253   -0.8667   -1.8652 H   0  0  0  0  0  0
    0.8689   -0.1223   -2.3827 H   0  0  0  0  0  0
    0.5922   -2.4498   -3.2856 H   0  0  0  0  0  0
    2.0381   -2.2898   -2.3203 H   0  0  0  0  0  0
   -0.6229   -3.4832   -1.3872 H   0  0  0  0  0  0
    0.8470   -4.3778   -1.7063 H   0  0  0  0  0  0
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    0.8121   -1.5671    1.5673 H   0  0  0  0  0  0
   -0.6575   -1.7870    0.6508 H   0  0  0  0  0  0
    2.3499   -4.7519    1.5891 H   0  0  0  0  0  0
    1.0530   -5.6919    2.3183 H   0  0  0  0  0  0
    1.0343    4.7895    0.9022 H   0  0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  7  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
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  9 10  1  0  0  0
 10 15  2  0  0  0
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 11 28  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <id>
ZINC04617748

> <Cluster>
28

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <s_st_Chirality_1>
20_S_22_21_19_46

> <r_mmffld_Potential_Energy-OPLS_2005>
38.0709

> <r_mmffld_RMS_Derivative-OPLS_2005>
8.71971e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814433
                    3D
 Structure written by MMmdl.
 53 56  0  0  1  0            999 V2000
    2.0861    5.9355    0.0352 C   0  0  0  0  0  0
    2.1690    3.7783    1.2331 C   0  0  0  0  0  0
    2.8027    2.3778    1.2401 C   0  0  0  0  0  0
    2.4455    1.5884   -0.0360 C   0  0  0  0  0  0
    2.7582    2.4158   -1.2996 C   0  0  0  0  0  0
    2.1254    3.8149   -1.2285 C   0  0  0  0  0  0
    3.0777    0.1963   -0.0683 C   0  0  0  0  0  0
    4.4854   -0.0173   -0.0965 C   0  0  0  0  0  0
    5.0137   -1.3331   -0.1273 C   0  0  0  0  0  0
    4.1650   -2.4610   -0.1312 C   0  0  0  0  0  0
    2.7779   -2.2315   -0.1029 C   0  0  0  0  0  0
    2.2457   -0.9438   -0.0721 C   0  0  0  0  0  0
    0.8753   -0.9571   -0.0485 O   0  0  0  0  0  0
    0.4781   -2.2714   -0.0599 C   0  0  0  0  0  0
   -0.8000   -2.7011   -0.0644 C   0  0  0  0  0  0
   -2.0243   -1.8806   -0.0021 C   0  0  0  0  0  0
   -3.2427   -2.4561   -0.4302 C   0  0  0  0  0  0
   -4.4357   -1.7042   -0.4281 C   0  0  0  0  0  0
   -4.4120   -0.3647    0.0016 C   0  0  0  0  0  0
   -3.2090    0.2240    0.4301 C   0  0  0  0  0  0
   -2.0203   -0.5316    0.4280 C   0  0  0  0  0  0
   -5.9125    0.6125   -0.0190 S   0  0  0  0  0  0
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    1.6496   -3.1560   -0.0988 C   0  0  0  0  0  0
    1.6830   -4.3863   -0.1241 O   0  0  0  0  0  0
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    5.3564    1.0370   -0.0946 O   0  0  0  0  0  0
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    2.3920    1.8891   -2.1827 H   0  0  0  0  0  0
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    2.4214    4.3874   -2.1096 H   0  0  0  0  0  0
    6.0820   -1.4960   -0.1488 H   0  0  0  0  0  0
   -0.9608   -3.7713   -0.0821 H   0  0  0  0  0  0
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   -7.0727    1.2759   -1.8088 H   0  0  0  0  0  0
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  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  2 30  1  0  0  0
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  2 35  1  0  0  0
  3  4  1  0  0  0
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  3 37  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6 30  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 12  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 11 26  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 21  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 24  2  0  0  0
 22 25  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
M  CHG  1  30   1
M  END
> <id>
ZINC03814433

> <Cluster>
29

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
54.3722

> <r_mmffld_RMS_Derivative-OPLS_2005>
5.82818e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03591113
                    3D
 Structure written by MMmdl.
 62 66  0  0  1  0            999 V2000
    7.0001    2.1639   -0.5677 C   0  0  0  0  0  0
    6.7061    1.6766    0.7206 C   0  0  0  0  0  0
    5.4808    1.0263    0.9661 C   0  0  0  0  0  0
    4.5470    0.8610   -0.0775 C   0  0  0  0  0  0
    4.8432    1.3514   -1.3666 C   0  0  0  0  0  0
    6.0685    2.0014   -1.6113 C   0  0  0  0  0  0
    3.2251    0.1729    0.1833 C   0  0  0  0  0  0
    2.0986    1.0672   -0.0021 N   0  0  0  0  0  0
    0.8036    0.7237    0.1025 C   0  0  0  0  0  0
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    0.4600   -0.5616    0.3592 N   0  0  0  0  0  0
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    7.9401    2.6633   -0.7548 H   0  0  0  0  0  0
    7.4207    1.8037    1.5211 H   0  0  0  0  0  0
    5.2623    0.6596    1.9587 H   0  0  0  0  0  0
    4.1319    1.2292   -2.1708 H   0  0  0  0  0  0
    6.2950    2.3764   -2.5991 H   0  0  0  0  0  0
    3.2031   -0.2259    1.1985 H   0  0  0  0  0  0
    3.1289   -0.6775   -0.4932 H   0  0  0  0  0  0
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  1  6  2  0  0  0
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 28 57  1  0  0  0
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 29 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
M  CHG  1  30   1
M  END
> <id>
ZINC03591113

> <Cluster>
30

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-0.037624

> <r_mmffld_RMS_Derivative-OPLS_2005>
5.88054e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03814478
                    3D
 Structure written by MMmdl.
 55 59  0  0  1  0            999 V2000
   -4.4468    1.0925   -2.4438 C   0  0  0  0  0  0
   -3.8597    1.6435   -1.1806 C   0  0  0  0  0  0
   -3.1547    0.9623   -0.2154 C   0  0  0  0  0  0
   -2.6671    2.0157    1.0876 S   0  0  0  0  0  0
   -3.4637    3.3524    0.2694 C   0  0  0  0  0  0
   -4.0107    3.0027   -0.8953 N   0  0  0  0  0  0
   -3.5283    4.7359    0.8156 C   0  0  0  0  0  0
   -2.8288   -0.4438   -0.1690 C   0  0  0  0  0  0
   -1.6505   -1.1079   -0.0449 C   0  0  0  0  0  0
   -1.9343   -2.4627   -0.0425 C   0  0  0  0  0  0
   -3.2190   -2.7387   -0.1534 N   0  0  0  0  0  0
   -3.7605   -1.4810   -0.2236 N   0  0  0  0  0  0
   -0.7270   -3.2390    0.0769 C   0  0  0  0  0  0
   -0.5159   -4.6245    0.1225 C   0  0  0  0  0  0
    0.8161   -5.0771    0.2439 C   0  0  0  0  0  0
    1.8941   -4.1604    0.3133 C   0  0  0  0  0  0
    1.6688   -2.7585    0.2607 C   0  0  0  0  0  0
    0.3324   -2.3108    0.1470 C   0  0  0  0  0  0
   -0.2045   -0.9077    0.0704 C   0  0  0  0  0  0
    0.4298    0.1552    0.0845 O   0  0  0  0  0  0
    2.7013   -1.7863    0.3292 N   0  0  0  0  0  0
    4.0270   -1.8931    0.1662 C   0  0  0  0  0  0
    4.6621   -2.9347    0.1150 O   0  0  0  0  0  0
    4.6381   -0.6995    0.0612 N   0  0  0  0  0  0
    3.9531    0.5348    0.0595 N   0  0  0  0  0  0
    4.4839    1.4946    1.0348 C   0  0  0  0  0  0
    3.6121    2.7645    1.0840 C   0  0  0  0  0  0
    2.9637    2.3914   -1.2575 C   0  0  0  0  0  0
    3.8394    1.1245   -1.2821 C   0  0  0  0  0  0
    2.7125    4.6343   -0.2574 C   0  0  0  0  0  0
    3.4893    3.3725   -0.2696 N   0  3  0  0  0  0
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  1  2  1  0  0  0
  1 32  1  0  0  0
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  2  6  1  0  0  0
  2  3  2  0  0  0
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 29 51  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
M  CHG  1  31   1
M  END
> <id>
ZINC03814478

> <Cluster>
31

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
76.3939

> <r_mmffld_RMS_Derivative-OPLS_2005>
7.42499e-05

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$
ZINC03831630
                    3D
 Structure written by MMmdl.
 46 50  0  0  1  0            999 V2000
   -5.9016    2.1939    2.7801 C   0  0  0  0  0  0
   -4.6395    2.7989    2.6701 C   0  0  0  0  0  0
   -3.7736    2.3556    1.6575 C   0  0  0  0  0  0
   -4.0994    1.3769    0.7913 N   0  0  0  0  0  0
   -5.3109    0.7979    0.8889 C   0  0  0  0  0  0
   -6.2429    1.1731    1.8753 C   0  0  0  0  0  0
   -5.6350   -0.1840    0.0337 N   0  0  0  0  0  0
   -4.8435   -0.7531   -1.3897 S   0  0  0  0  0  0
   -4.9875    0.3129   -2.3929 O   0  0  0  0  0  0
   -5.4239   -2.0851   -1.6181 O   0  0  0  0  0  0
   -3.1218   -0.9440   -0.9255 C   0  0  0  0  0  0
   -2.7441   -2.0198   -0.1018 C   0  0  0  0  0  0
   -1.3942   -2.1696    0.2735 C   0  0  0  0  0  0
   -0.4182   -1.2513   -0.1715 C   0  0  0  0  0  0
   -0.8113   -0.1740   -1.0033 C   0  0  0  0  0  0
   -2.1606   -0.0225   -1.3808 C   0  0  0  0  0  0
    0.8546   -1.4489    0.2280 N   0  0  0  0  0  0
    1.9963   -0.7181   -0.0836 C   0  0  0  0  0  0
    3.2389   -0.9386    0.3981 C   0  0  0  0  0  0
    4.4840   -0.2194    0.1141 C   0  0  0  0  0  0
    5.4833   -0.8339    0.8564 C   0  0  0  0  0  0
    6.8227   -0.4069    0.8328 C   0  0  0  0  0  0
    7.1402    0.6974    0.0107 C   0  0  0  0  0  0
    6.1411    1.3447   -0.7579 C   0  0  0  0  0  0
    4.8021    0.8613   -0.6883 C   0  0  0  0  0  0
    3.7464    1.8072   -1.7129 S   0  0  0  0  0  0
    5.1897    2.7700   -2.1485 C   0  0  0  0  0  0
    6.3724    2.4335   -1.5877 N   0  0  0  0  0  0
    4.9176   -1.8871    1.5771 N   0  0  0  0  0  0
    3.6018   -1.9966    1.3473 C   0  0  0  0  0  0
    2.8766   -2.8471    1.8625 O   0  0  0  0  0  0
   -6.5968    2.5061    3.5455 H   0  0  0  0  0  0
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   -1.1144   -2.9984    0.9075 H   0  0  0  0  0  0
   -0.1027    0.5553   -1.3611 H   0  0  0  0  0  0
   -2.4691    0.8033   -2.0048 H   0  0  0  0  0  0
    1.0081   -2.2279    0.8629 H   0  0  0  0  0  0
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    7.5843   -0.9010    1.4190 H   0  0  0  0  0  0
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    5.4340   -2.4935    2.1939 H   0  0  0  0  0  0
  1  6  2  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 10  2  0  0  0
  8 11  1  0  0  0
 11 16  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
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 19 30  1  0  0  0
 19 20  1  0  0  0
 20 25  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 29  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 45  1  0  0  0
 29 30  1  0  0  0
 29 46  1  0  0  0
 30 31  2  0  0  0
M  END
> <id>
ZINC03831630

> <Cluster>
32

> <MODEL.SOURCE>
CORINA 3.44 0027  09.01.2008

> <MODEL.CCRATIO>
1

> <r_mmffld_Potential_Energy-OPLS_2005>
-29.016

> <r_mmffld_RMS_Derivative-OPLS_2005>
0.000146825

> <b_mmffld_Minimization_Converged-OPLS_2005>
1

$$$$