REMARK Name = BDB064325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.434 0.424 0.408 0.00 0.00 +0.059 C ATOM 2 C LIG 1 -1.710 0.070 1.224 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -2.827 -0.433 0.353 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.799 0.564 0.238 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -4.885 0.412 -0.604 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.017 -0.793 -1.293 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.063 -1.813 -1.156 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.366 -1.033 -2.337 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.493 1.753 0.960 0.00 0.00 -0.343 N ATOM 10 H LIG 1 -3.137 2.433 0.284 0.00 0.00 +0.146 HD ATOM 11 C LIG 1 -2.950 -1.633 -0.332 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.417 1.292 1.870 0.00 0.00 +0.115 C ATOM 13 C LIG 1 -1.128 -0.951 2.227 0.00 0.00 +0.068 C ATOM 14 N LIG 1 0.134 -0.321 2.655 0.00 0.00 -0.301 NA ATOM 15 H LIG 1 -0.039 0.381 3.373 0.00 0.00 +0.123 HD ATOM 16 C LIG 1 0.713 0.323 1.445 0.00 0.00 +0.149 C ENDROOT BRANCH 1 19 ATOM 17 C LIG 1 -0.898 2.693 -2.635 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -0.850 1.579 -1.792 0.00 0.00 +0.049 A ATOM 19 C LIG 1 -0.460 1.685 -0.444 0.00 0.00 -0.038 A ATOM 20 C LIG 1 -0.119 2.954 0.041 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -0.164 4.071 -0.796 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -0.551 3.943 -2.130 0.00 0.00 +0.045 A BRANCH 17 24 ATOM 23 C LIG 1 -1.456 3.535 -4.787 0.00 0.00 +0.277 C ATOM 24 O LIG 1 -1.289 2.423 -3.917 0.00 0.00 -0.495 OA ENDBRANCH 17 24 ENDBRANCH 1 19 BRANCH 16 25 ATOM 25 C LIG 1 1.887 -0.513 0.868 0.00 0.00 +0.235 C ATOM 26 N LIG 1 2.509 0.140 -0.185 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.136 1.037 -0.488 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 2.199 -1.619 1.298 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 3.580 -0.306 -0.989 0.00 0.00 +0.076 A ATOM 30 C LIG 1 3.941 0.525 -2.073 0.00 0.00 +0.142 A ATOM 31 C LIG 1 4.993 0.159 -2.917 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.683 -1.040 -2.692 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.319 -1.864 -1.621 0.00 0.00 +0.017 A ATOM 34 C LIG 1 4.272 -1.497 -0.771 0.00 0.00 +0.028 A BRANCH 30 35 ATOM 35 O LIG 1 3.199 1.678 -2.198 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 3.308 2.382 -3.430 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 32 37 ATOM 37 C LIG 1 6.805 -1.474 -3.560 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.459 -2.491 -3.428 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 7.056 -0.610 -4.559 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.806 -1.023 -5.037 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 32 37 ENDBRANCH 26 29 ENDBRANCH 16 25 BRANCH 13 41 ATOM 41 C LIG 1 -2.030 -1.331 3.418 0.00 0.00 +0.025 C BRANCH 41 42 ATOM 42 C LIG 1 -1.667 -2.629 4.200 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -2.663 -2.768 5.371 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -1.809 -3.871 3.302 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -0.245 -2.587 4.780 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 13 41 TORSDOF 9