REMARK Name = BDB064321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.309 -0.740 1.042 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.484 0.476 0.510 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.954 -0.012 0.522 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.885 0.703 -0.417 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -4.079 0.990 0.247 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -5.146 1.569 -0.417 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.987 1.895 -1.763 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.788 1.620 -2.435 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.287 2.631 -2.620 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.113 0.550 1.594 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.730 -0.259 1.660 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.727 1.010 -1.762 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.701 0.191 1.872 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.752 -1.505 0.138 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.617 -1.906 0.985 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.109 -2.674 0.528 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.161 1.824 1.135 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -0.199 2.972 0.324 0.00 0.00 +0.005 A ATOM 19 C LIG 1 0.130 4.230 0.836 0.00 0.00 +0.020 A ATOM 20 C LIG 1 0.497 4.357 2.171 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 0.921 5.900 2.800 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 0.527 3.239 2.998 0.00 0.00 +0.020 A ATOM 23 C LIG 1 0.197 1.981 2.484 0.00 0.00 +0.005 A ENDBRANCH 2 17 BRANCH 1 26 ATOM 24 N LIG 1 2.494 0.007 0.257 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.289 0.807 0.853 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 1.563 -1.008 0.175 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.664 -2.036 -0.492 0.00 0.00 -0.274 OA BRANCH 24 29 ATOM 28 C LIG 1 4.465 1.310 -0.166 0.00 0.00 +0.142 A ATOM 29 C LIG 1 3.732 0.126 -0.408 0.00 0.00 +0.076 A ATOM 30 C LIG 1 4.245 -0.842 -1.272 0.00 0.00 +0.028 A ATOM 31 C LIG 1 5.480 -0.640 -1.893 0.00 0.00 +0.017 A ATOM 32 C LIG 1 6.210 0.529 -1.655 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.701 1.506 -0.788 0.00 0.00 +0.062 A BRANCH 28 35 ATOM 34 C LIG 1 4.521 3.445 0.908 0.00 0.00 +0.277 C ATOM 35 O LIG 1 3.868 2.198 0.700 0.00 0.00 -0.493 OA ENDBRANCH 28 35 BRANCH 32 36 ATOM 36 C LIG 1 7.516 0.690 -2.340 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.025 -0.108 -3.104 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.126 1.850 -2.034 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 8.960 1.815 -2.549 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 24 29 ENDBRANCH 1 26 BRANCH 14 40 ATOM 40 C LIG 1 -2.984 -2.422 0.302 0.00 0.00 +0.025 C BRANCH 40 41 ATOM 41 C LIG 1 -2.886 -3.897 -0.195 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -2.045 -4.775 0.748 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -4.319 -4.476 -0.211 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.316 -3.984 -1.618 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 14 40 TORSDOF 8