REMARK Name = BDB007445 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.610 0.503 -0.462 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.878 -0.632 0.308 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.785 -1.843 0.509 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -1.927 -2.109 1.871 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.702 -3.140 2.366 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.372 -3.935 1.437 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.259 -3.672 0.062 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -3.916 -4.430 -0.829 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.349 -5.238 1.996 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.203 -1.196 2.609 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.144 -1.155 3.617 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.473 -2.620 -0.412 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.542 -0.287 1.798 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.198 0.586 2.218 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.479 -0.834 -0.420 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.660 0.475 -1.217 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.697 0.976 -1.518 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.001 0.614 -2.419 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.618 -2.112 -1.243 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.256 -2.209 -2.595 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.390 -3.419 -3.281 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.072 -3.512 -4.936 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.884 -4.550 -2.638 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.249 -4.471 -1.297 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.117 -3.265 -0.606 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.496 1.545 -0.464 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.775 1.117 -0.156 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.163 0.331 -0.674 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.105 2.680 -0.205 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.740 2.016 0.435 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.991 1.277 0.911 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.745 0.602 -0.243 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 4.938 -0.469 -0.764 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 5.115 -1.221 -0.159 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 7.086 0.011 0.209 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.837 -1.065 1.116 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 7.706 -1.396 1.405 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.146 1.652 0.421 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -2.667 3.280 -1.502 0.00 0.00 +0.011 C ATOM 40 C LIG 1 -3.173 2.657 -0.185 0.00 0.00 -0.031 C ATOM 41 C LIG 1 -4.507 1.944 -0.475 0.00 0.00 +0.011 C BRANCH 40 42 ATOM 42 C LIG 1 -3.406 3.845 0.808 0.00 0.00 +0.034 C BRANCH 42 43 ATOM 43 C LIG 1 -4.016 3.523 2.174 0.00 0.00 +0.156 C BRANCH 43 44 ATOM 44 O LIG 1 -3.148 2.761 2.998 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 -2.261 3.165 2.950 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 13