REMARK Name = BDB020921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.475 2.407 0.484 0.00 0.00 -0.326 N ATOM 2 C LIG 1 0.209 3.232 -0.527 0.00 0.00 +0.124 C ATOM 3 C LIG 1 1.744 3.227 -0.375 0.00 0.00 +0.126 C ATOM 4 N LIG 1 2.200 3.537 0.986 0.00 0.00 -0.298 N ATOM 5 C LIG 1 3.484 3.901 1.340 0.00 0.00 +0.216 C ATOM 6 O LIG 1 3.758 4.338 2.459 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 1.217 3.330 2.055 0.00 0.00 +0.126 C ATOM 8 C LIG 1 0.270 2.159 1.740 0.00 0.00 +0.124 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -3.179 -0.710 -0.443 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -1.967 -0.653 -1.133 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -1.037 0.358 -0.856 0.00 0.00 +0.063 A ATOM 12 CL LIG 1 0.462 0.253 -1.715 0.00 0.00 -0.082 Cl ATOM 13 C LIG 1 -1.312 1.354 0.105 0.00 0.00 +0.048 A ATOM 14 C LIG 1 -2.549 1.273 0.777 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -3.476 0.262 0.510 0.00 0.00 +0.015 A BRANCH 9 18 ATOM 16 N LIG 1 -4.891 -2.285 0.277 0.00 0.00 -0.302 N ATOM 17 H LIG 1 -4.659 -1.976 1.213 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 -4.132 -1.801 -0.771 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -4.195 -2.239 -1.913 0.00 0.00 -0.270 OA BRANCH 16 21 ATOM 20 C LIG 1 -5.174 -4.736 0.044 0.00 0.00 +0.036 C ATOM 21 C LIG 1 -5.878 -3.389 0.096 0.00 0.00 +0.078 C ATOM 22 C LIG 1 -7.070 -3.328 1.074 0.00 0.00 +0.187 C ATOM 23 O LIG 1 -8.022 -3.405 -0.015 0.00 0.00 -0.375 OA ATOM 24 C LIG 1 -6.963 -3.145 -0.977 0.00 0.00 +0.187 C ENDBRANCH 16 21 ENDBRANCH 9 18 ENDBRANCH 1 13 BRANCH 5 25 ATOM 25 C LIG 1 4.596 3.699 0.327 0.00 0.00 +0.103 C BRANCH 25 26 ATOM 26 C LIG 1 5.455 2.506 0.741 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 4.801 1.200 0.317 0.00 0.00 +0.112 A ATOM 28 N LIG 1 5.161 0.679 -0.901 0.00 0.00 -0.343 N ATOM 29 H LIG 1 5.916 1.082 -1.441 0.00 0.00 +0.167 HD ATOM 30 C LIG 1 4.627 -0.543 -1.310 0.00 0.00 +0.053 A ATOM 31 C LIG 1 3.678 -1.172 -0.498 0.00 0.00 +0.065 A ATOM 32 C LIG 1 3.092 -2.382 -0.883 0.00 0.00 +0.015 A ATOM 33 C LIG 1 3.455 -2.966 -2.098 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.395 -2.340 -2.919 0.00 0.00 +0.002 A ATOM 35 C LIG 1 3.312 -0.500 0.778 0.00 0.00 +0.281 A ATOM 36 O LIG 1 2.455 -1.020 1.488 0.00 0.00 -0.265 OA ATOM 37 C LIG 1 4.977 -1.130 -2.529 0.00 0.00 +0.026 A ATOM 38 N LIG 1 3.936 0.679 1.128 0.00 0.00 -0.196 NA ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 6