REMARK Name = BDB040587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.509 -0.462 1.497 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.589 -1.340 1.389 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.804 -0.923 0.826 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -4.066 -2.110 0.805 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -2.975 0.389 0.329 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.878 1.267 0.463 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -1.946 2.925 -0.035 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -0.668 0.846 1.031 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.277 0.861 -0.314 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -4.768 -0.044 -1.442 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -4.012 -0.618 -2.223 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -6.130 -0.132 -1.605 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -6.443 -0.723 -2.364 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -7.101 0.623 -0.999 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -8.274 0.552 -1.355 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.637 1.596 0.056 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -5.367 1.109 0.735 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.809 -0.917 2.066 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.697 -0.285 0.601 0.00 0.00 +0.225 C ATOM 20 N LIG 1 1.746 -1.207 1.003 0.00 0.00 -0.310 N ATOM 21 H LIG 1 1.520 -1.982 0.396 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.839 0.776 1.207 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.524 -0.682 -0.652 0.00 0.00 +0.086 C ATOM 24 C LIG 1 4.126 -2.090 -0.470 0.00 0.00 +0.027 C ATOM 25 C LIG 1 2.554 -0.709 -1.855 0.00 0.00 +0.027 C BRANCH 23 28 ATOM 26 C LIG 1 5.923 0.662 1.401 0.00 0.00 +0.088 C ATOM 27 C LIG 1 5.615 0.804 -0.034 0.00 0.00 +0.126 A ATOM 28 C LIG 1 4.653 0.302 -0.896 0.00 0.00 +0.096 A ATOM 29 N LIG 1 4.901 0.794 -2.168 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.943 1.575 -2.012 0.00 0.00 +0.308 A ATOM 31 O LIG 1 6.439 1.629 -0.750 0.00 0.00 -0.447 OA ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5