REMARK Name = BDB064336 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.530 1.130 0.042 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.158 -0.157 0.566 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.398 -0.322 -0.357 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.487 -1.140 0.288 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -2.505 -2.422 -0.288 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -3.405 -3.375 0.166 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.298 -3.022 1.180 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.283 -1.739 1.746 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.440 -4.186 1.746 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -1.515 -2.574 -1.283 0.00 0.00 -0.332 N ATOM 11 C LIG 1 -1.797 -3.490 -2.376 0.00 0.00 +0.129 C ATOM 12 C LIG 1 -3.365 -0.785 1.303 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.168 -1.180 -1.630 0.00 0.00 +0.118 C ATOM 14 C LIG 1 -1.744 1.159 -0.635 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.430 1.768 -0.906 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 -0.134 1.580 -1.862 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 0.754 -1.356 0.786 0.00 0.00 -0.005 A ATOM 18 C LIG 1 0.607 -2.123 1.956 0.00 0.00 +0.145 A ATOM 19 F LIG 1 -0.308 -1.758 2.870 0.00 0.00 -0.204 F ATOM 20 C LIG 1 1.414 -3.238 2.202 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 1.238 -4.148 3.656 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 2.387 -3.615 1.279 0.00 0.00 +0.023 A ATOM 23 C LIG 1 2.553 -2.866 0.112 0.00 0.00 +0.002 A ATOM 24 C LIG 1 1.747 -1.746 -0.129 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 1.846 1.799 2.094 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.717 2.221 3.006 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 0.808 2.074 1.245 0.00 0.00 +0.235 C ATOM 28 O LIG 1 0.025 2.964 1.593 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 3.800 1.167 0.701 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.036 1.088 1.880 0.00 0.00 +0.076 A ATOM 31 C LIG 1 3.525 0.354 2.971 0.00 0.00 +0.028 A ATOM 32 C LIG 1 4.706 -0.382 2.860 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.403 -0.384 1.650 0.00 0.00 +0.062 A ATOM 34 C LIG 1 4.968 0.406 0.582 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 4.403 2.634 -1.069 0.00 0.00 +0.277 C ATOM 36 O LIG 1 3.383 2.046 -0.265 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 6.662 -1.146 1.487 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.623 -0.697 0.887 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 6.624 -2.375 2.042 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 5.751 -2.652 2.377 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 41 ATOM 41 C LIG 1 -2.759 1.430 -1.767 0.00 0.00 +0.025 C BRANCH 41 42 ATOM 42 C LIG 1 -3.398 2.850 -1.828 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.246 3.129 -0.574 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.348 3.962 -1.982 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.331 2.897 -3.056 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8