REMARK Name = BDB019197 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.911 -1.012 1.246 0.00 0.00 -0.279 NA ATOM 2 C LIG 1 -1.453 0.296 0.807 0.00 0.00 +0.135 C ATOM 3 C LIG 1 -2.702 0.268 -0.048 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.757 0.865 0.647 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.024 0.991 0.117 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.224 0.495 -1.171 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.177 -0.105 -1.892 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.783 0.619 -1.892 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.334 1.294 1.895 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.905 1.755 2.588 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.901 -0.222 -1.330 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.987 1.019 2.100 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.357 1.292 3.112 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.272 1.061 0.155 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.953 0.435 0.828 0.00 0.00 +0.135 C ATOM 16 N LIG 1 2.088 0.279 -0.056 0.00 0.00 -0.262 N ATOM 17 C LIG 1 2.191 -0.942 -0.638 0.00 0.00 +0.049 A ATOM 18 C LIG 1 3.306 -0.862 -1.410 0.00 0.00 +0.023 A ATOM 19 C LIG 1 3.825 0.490 -1.220 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.982 0.913 -1.890 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.550 -0.092 -2.711 0.00 0.00 +0.061 A ATOM 22 C LIG 1 4.989 -1.407 -2.875 0.00 0.00 +0.016 A ATOM 23 C LIG 1 3.826 -1.860 -2.219 0.00 0.00 +0.012 A ATOM 24 C LIG 1 1.081 -1.815 -0.219 0.00 0.00 +0.076 C ATOM 25 N LIG 1 3.035 1.165 -0.356 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 0.530 -1.044 1.033 0.00 0.00 +0.089 C ENDROOT BRANCH 14 27 ATOM 27 C LIG 1 -0.351 2.578 0.142 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -0.930 3.223 -0.964 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.385 2.479 -1.985 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -1.041 4.612 -1.023 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -1.762 5.377 -2.387 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -0.572 5.392 0.030 0.00 0.00 +0.023 A ATOM 33 C LIG 1 0.005 4.774 1.138 0.00 0.00 +0.002 A ATOM 34 C LIG 1 0.114 3.380 1.195 0.00 0.00 +0.007 A ENDBRANCH 14 27 BRANCH 21 35 ATOM 35 C LIG 1 6.779 0.209 -3.482 0.00 0.00 +0.337 C ATOM 36 O LIG 1 6.957 -0.179 -4.623 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.696 0.905 -2.777 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 7.490 1.020 -1.831 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 21 35 BRANCH 1 39 ATOM 39 C LIG 1 -1.690 -2.227 1.091 0.00 0.00 +0.089 C BRANCH 39 41 ATOM 40 C LIG 1 -1.316 -3.034 3.480 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -1.217 -3.389 1.994 0.00 0.00 -0.003 C ATOM 42 C LIG 1 -2.050 -4.640 1.705 0.00 0.00 +0.008 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 5