REMARK Name = BDB057349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.140 1.753 2.232 0.00 0.00 +0.135 C ATOM 2 N LIG 1 -0.973 1.090 1.690 0.00 0.00 -0.269 N ATOM 3 C LIG 1 -1.023 -0.045 0.800 0.00 0.00 +0.166 C ATOM 4 C LIG 1 0.458 -0.218 0.522 0.00 0.00 +0.020 C ATOM 5 C LIG 1 1.218 0.747 1.061 0.00 0.00 +0.027 C ATOM 6 C LIG 1 0.294 1.622 1.799 0.00 0.00 +0.245 C ATOM 7 O LIG 1 0.625 2.624 2.408 0.00 0.00 -0.270 OA ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 0.903 -1.309 -0.273 0.00 0.00 +0.008 A ATOM 9 C LIG 1 1.130 -2.656 0.131 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.573 -3.348 -1.000 0.00 0.00 +0.048 A ATOM 11 C LIG 1 1.897 -4.711 -0.975 0.00 0.00 +0.046 A ATOM 12 C LIG 1 1.766 -5.381 0.244 0.00 0.00 +0.043 A ATOM 13 C LIG 1 1.331 -4.724 1.391 0.00 0.00 +0.021 A ATOM 14 CL LIG 1 2.153 -7.058 0.325 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 1.608 -2.449 -2.042 0.00 0.00 -0.360 N ATOM 16 H LIG 1 1.889 -2.676 -2.987 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 1.011 -3.361 1.347 0.00 0.00 +0.012 A ATOM 18 C LIG 1 1.216 -1.209 -1.611 0.00 0.00 +0.092 A ENDBRANCH 4 8 BRANCH 3 19 ATOM 19 O LIG 1 -1.489 -1.135 1.570 0.00 0.00 -0.367 OA ATOM 20 H LIG 1 -1.281 -0.881 2.484 0.00 0.00 +0.212 HD ENDBRANCH 3 19 BRANCH 3 21 ATOM 21 C LIG 1 -1.827 0.142 -0.517 0.00 0.00 +0.095 C BRANCH 21 22 ATOM 22 C LIG 1 -3.319 0.391 -0.406 0.00 0.00 -0.043 A ATOM 23 C LIG 1 -3.874 1.589 -0.884 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -5.250 1.817 -0.800 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -6.081 0.845 -0.249 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -7.774 1.127 -0.144 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -5.549 -0.355 0.214 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.173 -0.584 0.130 0.00 0.00 +0.005 A ENDBRANCH 21 22 ENDBRANCH 3 21 BRANCH 5 29 ATOM 29 C LIG 1 2.689 0.959 1.069 0.00 0.00 +0.076 C BRANCH 29 30 ATOM 30 C LIG 1 3.173 1.850 -0.053 0.00 0.00 -0.043 A ATOM 31 C LIG 1 2.987 3.239 0.007 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.420 4.059 -1.038 0.00 0.00 +0.020 A ATOM 33 C LIG 1 4.043 3.494 -2.147 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 4.574 4.502 -3.437 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 4.240 2.117 -2.221 0.00 0.00 +0.020 A ATOM 36 C LIG 1 3.806 1.298 -1.177 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6