REMARK Name = BDB064340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.304 0.192 -0.627 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.471 -0.667 0.321 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.557 -1.235 1.310 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.703 -1.611 0.329 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -3.084 -1.744 0.918 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -3.711 -2.877 0.394 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -5.032 -3.169 0.686 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.714 -2.326 1.562 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -5.087 -1.202 2.116 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -7.354 -2.665 1.964 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.900 -3.627 -0.494 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -3.242 -3.508 -1.446 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -3.763 -0.900 1.787 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.557 -3.049 -0.275 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.657 -0.431 -0.736 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.069 -2.311 2.271 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -0.704 -2.447 3.518 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -1.706 -1.612 3.836 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -0.303 -3.416 4.439 0.00 0.00 +0.076 A ATOM 20 CL LIG 1 -1.099 -3.564 5.959 0.00 0.00 -0.081 Cl ATOM 21 C LIG 1 0.752 -4.270 4.135 0.00 0.00 +0.023 A ATOM 22 C LIG 1 1.407 -4.146 2.911 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.003 -3.175 1.988 0.00 0.00 +0.007 A ENDBRANCH 3 16 BRANCH 2 24 ATOM 24 C LIG 1 1.705 0.027 0.927 0.00 0.00 +0.235 C ATOM 25 N LIG 1 2.600 0.412 -0.057 0.00 0.00 -0.281 N ATOM 26 H LIG 1 2.270 0.347 -1.019 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 1.854 0.174 2.134 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.862 1.023 0.090 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.513 1.435 -1.095 0.00 0.00 +0.142 A ATOM 30 C LIG 1 5.765 2.051 -1.023 0.00 0.00 +0.062 A ATOM 31 C LIG 1 6.366 2.251 0.226 0.00 0.00 +0.062 A ATOM 32 C LIG 1 5.740 1.819 1.396 0.00 0.00 +0.017 A ATOM 33 C LIG 1 4.484 1.212 1.327 0.00 0.00 +0.028 A BRANCH 29 34 ATOM 34 O LIG 1 3.824 1.188 -2.260 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 4.480 1.493 -3.486 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 31 36 ATOM 36 C LIG 1 7.693 2.892 0.329 0.00 0.00 +0.337 C ATOM 37 O LIG 1 8.603 2.444 1.001 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 7.768 4.037 -0.382 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 6.910 4.366 -0.711 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 25 28 ENDBRANCH 2 24 BRANCH 1 40 ATOM 40 C LIG 1 -0.374 1.634 -0.283 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 -0.917 2.071 1.086 0.00 0.00 +0.015 C BRANCH 41 43 ATOM 42 C LIG 1 -1.504 4.045 2.542 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -0.971 3.599 1.190 0.00 0.00 -0.002 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 1 40 BRANCH 15 44 ATOM 44 C LIG 1 -1.972 -0.869 -2.195 0.00 0.00 +0.026 C BRANCH 44 45 ATOM 45 C LIG 1 -2.203 0.190 -3.315 0.00 0.00 -0.036 C ATOM 46 C LIG 1 -0.894 0.853 -3.774 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -3.229 1.253 -2.898 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -2.779 -0.561 -4.541 0.00 0.00 +0.010 C ENDBRANCH 44 45 ENDBRANCH 15 44 TORSDOF 11