REMARK Name = BDB005349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.668 0.962 0.069 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.827 -0.159 -0.043 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.395 0.339 -0.375 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.764 -0.119 -0.719 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.381 1.204 -1.073 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.499 2.297 -0.862 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.688 3.491 -1.024 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.262 1.689 -0.442 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.988 2.089 -0.122 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.718 1.330 -1.564 0.00 0.00 +0.101 A ATOM 11 C LIG 1 -4.433 0.283 -2.159 0.00 0.00 +0.235 A ATOM 12 N LIG 1 -5.698 0.343 -2.623 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -6.319 1.536 -2.495 0.00 0.00 +0.134 A ATOM 14 C LIG 1 -5.721 2.652 -1.936 0.00 0.00 +0.061 A ATOM 15 CL LIG 1 -6.581 4.132 -1.806 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -4.410 2.546 -1.471 0.00 0.00 +0.050 A BRANCH 11 17 ATOM 17 O LIG 1 -3.889 -0.930 -2.422 0.00 0.00 -0.491 OA ATOM 18 H LIG 1 -4.650 -1.346 -2.869 0.00 0.00 +0.294 HD ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.478 -0.785 0.450 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.945 -2.106 0.328 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.604 -2.734 1.387 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.804 -2.050 2.583 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.612 -2.826 3.888 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.353 -0.741 2.727 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.695 -0.111 1.667 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 5.716 0.988 1.059 0.00 0.00 +0.321 A ATOM 27 N LIG 1 5.379 0.329 -0.056 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 4.070 0.340 -0.377 0.00 0.00 +0.231 A ATOM 29 C LIG 1 3.089 0.941 0.392 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.565 1.607 1.502 0.00 0.00 +0.133 A ATOM 31 N LIG 1 4.864 1.635 1.869 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 7.397 1.742 2.493 0.00 0.00 +0.280 C ATOM 33 O LIG 1 7.060 0.952 1.360 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 3.669 -0.310 -1.534 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.756 -0.742 -2.346 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 1.208 -1.548 0.193 0.00 0.00 +0.083 C ATOM 37 C LIG 1 0.752 -2.045 1.564 0.00 0.00 +0.030 C ATOM 38 C LIG 1 0.778 -2.488 -0.933 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7