REMARK Name = BDB019229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.387 1.272 -0.700 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.811 -0.078 -0.204 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.918 0.013 0.823 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -4.017 -0.734 0.393 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.175 -0.847 1.133 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.215 -0.171 2.353 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.123 0.592 2.802 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.633 -0.268 3.326 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.764 -1.298 -0.849 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.407 -1.863 -1.382 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.960 0.691 2.031 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.498 -0.957 -1.316 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.043 -1.278 -2.404 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.508 -0.731 0.319 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.497 -0.269 -0.747 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.925 -0.379 -0.319 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.588 -1.489 -0.072 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.858 -1.097 0.272 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.982 0.289 0.224 0.00 0.00 +0.069 A ATOM 20 C LIG 1 5.176 0.955 0.519 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.271 0.160 0.880 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.171 -1.239 0.939 0.00 0.00 +0.061 A ATOM 23 C LIG 1 4.961 -1.881 0.634 0.00 0.00 +0.044 A ATOM 24 N LIG 1 2.737 0.715 -0.157 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.304 2.077 -0.382 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.800 2.210 -0.187 0.00 0.00 +0.041 C ATOM 27 C LIG 1 0.043 1.180 -1.050 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.586 -2.218 0.629 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.910 -2.627 1.933 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.126 -1.694 2.875 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.013 -3.978 2.269 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.426 -4.453 3.873 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.788 -4.954 1.304 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.460 -4.572 0.004 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.360 -3.217 -0.330 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.325 -2.089 1.319 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.329 -3.304 1.386 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.430 -1.375 1.601 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 9.092 -2.060 1.832 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -2.268 1.858 -1.722 0.00 0.00 +0.089 C BRANCH 40 42 ATOM 41 C LIG 1 -1.056 3.779 -2.930 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -2.129 3.389 -1.909 0.00 0.00 -0.003 C ATOM 43 C LIG 1 -3.470 3.975 -2.375 0.00 0.00 +0.008 C ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 5