REMARK Name = BDB023479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.500 0.243 0.116 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -0.207 1.010 1.334 0.00 0.00 -0.256 N ATOM 3 C LIG 1 0.986 0.657 1.925 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.457 1.017 2.986 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 1.644 -0.282 1.020 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.908 -0.845 1.138 0.00 0.00 +0.020 A ATOM 7 C LIG 1 3.372 -1.673 0.104 0.00 0.00 -0.013 A ATOM 8 C LIG 1 2.519 -1.888 -1.010 0.00 0.00 +0.045 A ATOM 9 C LIG 1 1.253 -1.301 -1.090 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.495 -1.519 -2.170 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.800 -0.506 -0.061 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -0.868 1.171 -1.052 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.109 1.986 -1.662 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.224 2.870 -2.693 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.542 2.959 -3.128 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.958 4.060 -4.382 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.528 2.173 -2.542 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.195 1.291 -1.509 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 4.738 -2.353 0.143 0.00 0.00 +0.085 C ATOM 20 C LIG 1 4.577 -3.848 0.438 0.00 0.00 +0.046 C ATOM 21 C LIG 1 5.737 -1.742 1.134 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 5.337 -2.234 -1.154 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.310 -1.292 -1.397 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 -1.592 -0.601 0.513 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.805 -1.803 -0.229 0.00 0.00 +0.175 C BRANCH 25 27 ATOM 26 C LIG 1 -3.106 -2.827 1.683 0.00 0.00 +0.019 C ATOM 27 C LIG 1 -3.140 -2.417 0.209 0.00 0.00 +0.097 C BRANCH 27 28 ATOM 28 C LIG 1 -3.475 -3.607 -0.672 0.00 0.00 +0.216 C ATOM 29 O LIG 1 -2.715 -4.082 -1.508 0.00 0.00 -0.276 OA ATOM 30 N LIG 1 -4.717 -4.141 -0.488 0.00 0.00 -0.329 N ATOM 31 H LIG 1 -4.987 -4.911 -1.086 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 -5.419 -3.722 0.106 0.00 0.00 +0.145 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -1.143 1.935 1.950 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -1.131 3.318 1.326 0.00 0.00 +0.059 A ATOM 35 N LIG 1 0.073 3.912 1.112 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 0.071 5.141 0.541 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -1.079 5.816 0.171 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -0.998 7.365 -0.562 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -2.304 5.209 0.410 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -2.335 3.946 1.002 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 9