REMARK Name = BDB011244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.325 0.876 0.978 0.00 0.00 +0.054 A ATOM 2 N LIG 1 1.521 -0.193 0.553 0.00 0.00 -0.339 N ATOM 3 C LIG 1 0.224 0.229 0.627 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.134 -0.319 0.375 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -1.978 0.833 0.867 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.174 1.931 1.282 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.495 3.019 1.729 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.186 1.496 1.127 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.490 1.928 1.347 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.374 0.780 0.944 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.066 -0.372 0.836 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.449 -0.438 0.916 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.090 -1.739 0.796 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.244 0.691 1.132 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.468 0.652 1.230 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.490 1.979 1.233 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.388 3.434 1.448 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.153 1.994 1.141 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -1.404 -0.640 -1.087 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -1.800 -1.937 -1.462 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.064 -2.244 -2.800 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.934 -1.260 -3.776 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.256 -1.643 -5.422 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.543 0.029 -3.428 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.281 0.338 -2.091 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.608 0.916 -0.077 0.00 0.00 +0.129 A ATOM 27 C LIG 1 3.789 0.843 1.060 0.00 0.00 +0.040 A ATOM 28 C LIG 1 4.396 0.752 2.321 0.00 0.00 +0.013 A ATOM 29 C LIG 1 5.787 0.703 2.438 0.00 0.00 +0.001 A ATOM 30 C LIG 1 6.587 0.743 1.297 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.998 0.844 0.038 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 3.956 2.360 -1.736 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.068 0.993 -1.336 0.00 0.00 -0.494 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 2.024 -1.521 0.196 0.00 0.00 +0.081 C ATOM 35 C LIG 1 2.002 -1.779 -1.309 0.00 0.00 +0.030 C ATOM 36 C LIG 1 1.340 -2.648 0.971 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 5