REMARK Name = BDB017888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.744 0.440 -0.211 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -2.722 1.097 -0.914 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.424 0.628 -0.781 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.200 1.155 -1.383 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.856 0.391 -0.916 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.411 -0.720 -0.068 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.168 2.122 -2.119 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.081 -0.449 0.024 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -2.071 -1.117 0.728 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -3.392 -0.665 0.611 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.059 -0.782 1.316 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.796 -1.903 1.740 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.386 -1.943 3.007 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.242 -0.865 3.876 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 2.979 -0.912 5.428 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.505 0.250 3.492 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.915 0.288 2.225 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -5.611 1.586 1.019 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -5.205 0.882 -0.281 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.551 1.780 -1.476 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -6.029 -0.285 -0.414 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.613 -0.849 -1.089 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 0.416 -1.987 -0.748 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 1.436 -2.254 -1.698 0.00 0.00 +0.165 C BRANCH 24 25 ATOM 25 C LIG 1 1.203 -3.662 -2.243 0.00 0.00 +0.056 C BRANCH 25 26 ATOM 26 C LIG 1 2.303 -4.094 -3.198 0.00 0.00 +0.158 C BRANCH 26 27 ATOM 27 O LIG 1 2.387 -3.206 -4.303 0.00 0.00 -0.395 OA ATOM 28 H LIG 1 1.573 -3.311 -4.827 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 29 ATOM 29 C LIG 1 2.241 0.782 -1.143 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 2.804 1.731 -0.108 0.00 0.00 -0.030 A ATOM 31 C LIG 1 2.314 3.041 0.012 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.829 3.908 0.979 0.00 0.00 +0.020 A ATOM 33 C LIG 1 3.843 3.473 1.828 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 4.469 4.536 3.027 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 4.353 2.183 1.714 0.00 0.00 +0.020 A ATOM 36 C LIG 1 3.839 1.317 0.746 0.00 0.00 +0.006 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 10