REMARK Name = BDB049324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.691 4.345 -0.717 0.00 0.00 +0.011 C ATOM 2 C LIG 1 -3.160 2.924 -1.091 0.00 0.00 -0.035 C ATOM 3 C LIG 1 -3.372 2.074 0.179 0.00 0.00 +0.008 C ATOM 4 C LIG 1 -2.066 1.648 0.858 0.00 0.00 +0.024 C ATOM 5 C LIG 1 -1.073 0.903 -0.078 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -1.395 -0.635 -0.376 0.00 0.00 +0.101 C ATOM 7 C LIG 1 -2.760 -1.178 0.031 0.00 0.00 -0.009 A ATOM 8 C LIG 1 -3.453 -1.604 -1.103 0.00 0.00 +0.039 A ATOM 9 C LIG 1 -4.718 -2.153 -1.056 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.300 -2.295 0.201 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.614 -1.910 1.363 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.877 -2.972 0.334 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -2.671 -1.439 -2.229 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -2.915 -1.732 -3.164 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.331 -1.357 1.283 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -1.418 -0.941 -1.910 0.00 0.00 +0.230 C ATOM 17 O LIG 1 -0.515 -0.798 -2.719 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 -0.240 -1.413 0.325 0.00 0.00 +0.069 C ATOM 19 C LIG 1 0.902 -0.401 0.267 0.00 0.00 +0.150 C ATOM 20 N LIG 1 0.244 0.883 0.645 0.00 0.00 -0.298 NA ATOM 21 H LIG 1 0.062 0.845 1.653 0.00 0.00 +0.123 HD ATOM 22 C LIG 1 -0.844 1.833 -1.301 0.00 0.00 +0.024 C ATOM 23 C LIG 1 -2.135 2.240 -2.019 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -4.502 3.054 -1.837 0.00 0.00 +0.011 C ENDROOT BRANCH 18 25 ATOM 25 C LIG 1 0.058 -2.819 -0.175 0.00 0.00 -0.004 A ATOM 26 C LIG 1 -0.569 -3.914 0.444 0.00 0.00 +0.145 A ATOM 27 F LIG 1 -1.409 -3.695 1.468 0.00 0.00 -0.204 F ATOM 28 C LIG 1 -0.333 -5.223 0.022 0.00 0.00 +0.076 A ATOM 29 CL LIG 1 -1.124 -6.548 0.787 0.00 0.00 -0.081 Cl ATOM 30 C LIG 1 0.545 -5.468 -1.031 0.00 0.00 +0.023 A ATOM 31 C LIG 1 1.183 -4.398 -1.655 0.00 0.00 +0.002 A ATOM 32 C LIG 1 0.943 -3.086 -1.231 0.00 0.00 +0.007 A ENDBRANCH 18 25 BRANCH 19 33 ATOM 33 C LIG 1 2.048 -0.674 1.257 0.00 0.00 +0.231 C ATOM 34 N LIG 1 2.929 0.392 1.333 0.00 0.00 -0.311 N ATOM 35 H LIG 1 2.555 1.268 0.976 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 2.173 -1.711 1.895 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 4.054 0.408 2.260 0.00 0.00 +0.073 C ATOM 38 C LIG 1 4.612 1.834 2.417 0.00 0.00 +0.025 C ATOM 39 C LIG 1 5.747 2.173 1.446 0.00 0.00 +0.033 C ATOM 40 C LIG 1 5.700 1.342 0.170 0.00 0.00 +0.115 C ATOM 41 C LIG 1 5.784 -0.157 0.467 0.00 0.00 +0.033 C ATOM 42 C LIG 1 5.161 -0.552 1.810 0.00 0.00 +0.025 C BRANCH 40 43 ATOM 43 O LIG 1 6.785 1.699 -0.679 0.00 0.00 -0.392 OA ATOM 44 H LIG 1 6.697 2.644 -0.891 0.00 0.00 +0.210 HD ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 19 33 TORSDOF 4