REMARK Name = BDB049310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.185 -2.945 0.061 0.00 0.00 +0.106 C ATOM 2 N LIG 1 0.577 -1.690 0.444 0.00 0.00 -0.289 NA ATOM 3 C LIG 1 -0.863 -1.414 0.201 0.00 0.00 +0.041 C ATOM 4 C LIG 1 -1.742 -2.318 1.127 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -3.143 -2.545 0.564 0.00 0.00 +0.002 C ATOM 6 C LIG 1 -3.096 -3.316 -0.755 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -1.792 -3.112 -1.526 0.00 0.00 +0.002 C ATOM 8 C LIG 1 -1.228 -1.710 -1.294 0.00 0.00 +0.024 C ATOM 9 C LIG 1 -0.933 0.135 0.573 0.00 0.00 +0.101 C ATOM 10 C LIG 1 -2.172 0.925 0.170 0.00 0.00 -0.009 A ATOM 11 C LIG 1 -2.862 1.331 1.314 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -4.027 2.071 1.279 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.503 2.442 0.025 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.809 2.093 -1.143 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -5.948 3.370 -0.094 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -2.174 0.950 2.448 0.00 0.00 -0.284 N ATOM 17 H LIG 1 -2.420 1.189 3.397 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.629 1.342 -1.072 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -0.978 0.324 2.131 0.00 0.00 +0.230 C ATOM 20 O LIG 1 -0.145 -0.004 2.962 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 0.388 0.673 -0.022 0.00 0.00 +0.067 C ATOM 22 C LIG 1 1.394 -0.459 0.293 0.00 0.00 +0.122 C ENDROOT BRANCH 21 23 ATOM 23 C LIG 1 0.808 2.087 0.354 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.559 3.138 -0.545 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -0.026 2.866 -1.723 0.00 0.00 -0.204 F ATOM 26 C LIG 1 0.913 4.455 -0.246 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 0.590 5.725 -1.363 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 1.533 4.750 0.964 0.00 0.00 +0.023 A ATOM 29 C LIG 1 1.796 3.723 1.869 0.00 0.00 +0.002 A ATOM 30 C LIG 1 1.439 2.405 1.566 0.00 0.00 +0.007 A ENDBRANCH 21 23 BRANCH 22 31 ATOM 31 C LIG 1 2.586 -0.506 -0.657 0.00 0.00 +0.097 A ATOM 32 S LIG 1 2.420 -0.458 -2.374 0.00 0.00 -0.078 S ATOM 33 C LIG 1 4.117 -0.556 -2.549 0.00 0.00 +0.080 A ATOM 34 C LIG 1 4.722 -0.624 -1.310 0.00 0.00 +0.133 A ATOM 35 N LIG 1 3.834 -0.595 -0.231 0.00 0.00 -0.238 NA BRANCH 34 36 ATOM 36 C LIG 1 6.167 -0.722 -1.108 0.00 0.00 +0.260 C ATOM 37 O LIG 1 6.991 -0.754 -2.015 0.00 0.00 -0.269 OA ATOM 38 N LIG 1 6.535 -0.779 0.205 0.00 0.00 -0.324 N ATOM 39 H LIG 1 5.818 -0.772 0.922 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 7.509 -0.869 0.447 0.00 0.00 +0.145 HD ENDBRANCH 34 36 ENDBRANCH 22 31 TORSDOF 3