REMARK Name = BDB023638 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.119 -1.171 -0.257 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.405 0.015 -0.478 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.027 -0.054 -0.642 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.924 1.032 -0.906 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.187 0.472 -0.923 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.143 -0.982 -0.832 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.596 2.186 -1.093 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.684 -1.244 -0.604 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.005 -2.421 -0.411 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.654 -3.590 -0.376 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.381 -2.389 -0.242 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.636 -1.664 -2.123 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.541 -2.743 -2.075 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.984 -3.370 -3.245 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.524 -2.933 -4.484 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.071 -3.704 -5.925 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.620 -1.876 -4.562 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.176 -1.249 -3.391 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.276 -1.743 -1.386 0.00 0.00 +0.047 C ATOM 20 C LIG 1 3.642 -1.228 -0.080 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 C LIG 1 4.394 0.050 0.425 0.00 0.00 +0.025 C ATOM 22 C LIG 1 3.849 0.632 1.744 0.00 0.00 +0.009 C ATOM 23 C LIG 1 4.786 1.697 2.331 0.00 0.00 +0.032 C ATOM 24 C LIG 1 5.453 2.584 1.274 0.00 0.00 +0.115 C ATOM 25 C LIG 1 4.703 2.562 -0.052 0.00 0.00 +0.032 C ATOM 26 C LIG 1 4.608 1.150 -0.640 0.00 0.00 +0.009 C BRANCH 24 27 ATOM 27 O LIG 1 6.785 2.128 1.038 0.00 0.00 -0.392 OA ATOM 28 H LIG 1 7.278 2.220 1.872 0.00 0.00 +0.210 HD ENDBRANCH 24 27 ENDBRANCH 20 21 BRANCH 20 29 ATOM 29 O LIG 1 3.915 -2.246 0.906 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 3.317 -2.099 1.658 0.00 0.00 +0.211 HD ENDBRANCH 20 29 ENDBRANCH 1 20 BRANCH 6 31 ATOM 31 O LIG 1 -2.947 -1.401 0.275 0.00 0.00 -0.344 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.725 -0.854 1.595 0.00 0.00 +0.126 C ATOM 33 C LIG 1 -1.627 -1.508 2.473 0.00 0.00 +0.063 C ATOM 34 C LIG 1 -2.577 -1.325 3.678 0.00 0.00 +0.119 C ATOM 35 C LIG 1 -3.739 -1.340 2.662 0.00 0.00 +0.063 C BRANCH 34 36 ATOM 36 O LIG 1 -2.565 -2.367 4.664 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 -2.619 -3.205 4.168 0.00 0.00 +0.210 HD ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 38 ATOM 38 C LIG 1 -3.380 1.186 -1.369 0.00 0.00 +0.187 C BRANCH 38 39 ATOM 39 C LIG 1 -3.685 2.460 -0.601 0.00 0.00 +0.146 A ATOM 40 N LIG 1 -3.815 3.601 -1.312 0.00 0.00 -0.237 NA ATOM 41 C LIG 1 -4.088 4.725 -0.613 0.00 0.00 +0.134 A ATOM 42 C LIG 1 -4.263 4.750 0.748 0.00 0.00 +0.077 A ATOM 43 CL LIG 1 -4.616 6.190 1.596 0.00 0.00 -0.080 Cl ATOM 44 C LIG 1 -4.142 3.535 1.379 0.00 0.00 +0.134 A ATOM 45 N LIG 1 -3.865 2.377 0.737 0.00 0.00 -0.237 NA ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10