REMARK Name = BDB064310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.072 -0.096 -1.300 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.467 -0.674 0.088 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -2.006 -0.345 0.238 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -2.025 1.022 -0.554 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -1.181 0.789 -1.738 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -1.710 0.335 -2.480 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.468 -0.072 1.697 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -1.743 0.767 2.568 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -0.619 1.371 2.161 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -2.154 1.039 3.873 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -3.330 0.484 4.348 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -3.849 0.810 5.954 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.096 -0.325 3.521 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.673 -0.589 2.211 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 0.014 -2.076 0.424 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.141 -3.111 -0.511 0.00 0.00 +0.127 A ATOM 17 F LIG 1 -0.224 -2.928 -1.786 0.00 0.00 -0.205 F ATOM 18 C LIG 1 0.606 -4.375 -0.151 0.00 0.00 +0.038 A ATOM 19 C LIG 1 0.955 -4.635 1.170 0.00 0.00 +0.003 A ATOM 20 C LIG 1 0.832 -3.629 2.124 0.00 0.00 +0.000 A ATOM 21 C LIG 1 0.365 -2.364 1.756 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.347 -0.160 -1.054 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.174 -1.161 -1.048 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 1.263 0.693 -1.200 0.00 0.00 +0.235 C ATOM 25 O LIG 1 1.325 1.918 -1.232 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.599 -0.916 -0.711 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.709 0.167 -0.883 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.199 1.473 -0.870 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.565 1.711 -0.692 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.449 0.641 -0.525 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.964 -0.675 -0.535 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 4.857 -3.277 -0.452 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.017 -2.164 -0.736 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.905 0.846 -0.334 0.00 0.00 +0.337 C ATOM 35 O LIG 1 8.730 -0.035 -0.177 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.258 2.143 -0.347 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 9.229 2.130 -0.213 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.886 -1.412 -0.535 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -3.098 -2.720 0.097 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -2.232 -3.108 0.462 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -3.442 -3.384 -0.597 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -3.423 1.558 -0.937 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.531 3.068 -1.303 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -3.192 3.953 -0.090 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.993 3.350 -1.709 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -2.622 3.456 -2.479 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11