REMARK Name = BDB022603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 -0.693 -0.361 0.00 0.00 +0.051 A ATOM 2 C LIG 1 0.481 0.456 -0.245 0.00 0.00 +0.055 A ATOM 3 C LIG 1 1.872 0.334 -0.176 0.00 0.00 +0.033 A ATOM 4 C LIG 1 2.486 -0.927 -0.218 0.00 0.00 -0.013 A ATOM 5 C LIG 1 1.669 -2.062 -0.328 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.277 -1.946 -0.400 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -3.633 -2.054 2.595 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -2.990 -2.018 1.204 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -3.900 -2.512 0.129 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.150 -1.755 0.040 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -3.132 -2.521 -1.148 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -3.946 -3.048 -2.337 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -2.469 -1.162 -1.517 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -1.739 -0.517 -0.403 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.389 -0.614 0.925 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 3.948 -1.057 -0.142 0.00 0.00 +0.020 A ATOM 17 C LIG 1 4.787 -0.489 -1.115 0.00 0.00 +0.167 A ATOM 18 F LIG 1 4.252 0.168 -2.157 0.00 0.00 -0.202 F ATOM 19 C LIG 1 6.173 -0.612 -1.041 0.00 0.00 +0.171 A ATOM 20 F LIG 1 6.921 -0.081 -2.019 0.00 0.00 -0.202 F ATOM 21 C LIG 1 6.757 -1.313 0.011 0.00 0.00 +0.074 A ATOM 22 C LIG 1 5.942 -1.883 0.999 0.00 0.00 +0.017 A ATOM 23 C LIG 1 4.550 -1.756 0.918 0.00 0.00 +0.012 A BRANCH 21 24 ATOM 24 C LIG 1 8.229 -1.426 0.089 0.00 0.00 +0.244 C ATOM 25 O LIG 1 8.976 -0.530 -0.277 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 8.731 -2.596 0.592 0.00 0.00 -0.325 N ATOM 27 H LIG 1 8.176 -3.437 0.665 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 9.736 -2.705 0.528 0.00 0.00 +0.145 HD ENDBRANCH 21 24 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -0.200 1.694 -0.232 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -1.204 1.571 -0.348 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 0.328 2.954 -0.123 0.00 0.00 +0.250 C ATOM 32 O LIG 1 1.500 3.273 0.013 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -0.715 4.012 -0.225 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -1.654 4.328 0.845 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -2.554 5.315 0.657 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -2.595 6.072 -0.619 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -3.419 6.957 -0.803 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -1.660 5.709 -1.556 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -1.673 6.238 -2.422 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -0.735 4.711 -1.371 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -1.570 3.564 2.128 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -1.943 2.269 1.958 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.326 3.560 2.659 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.396 4.069 3.083 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6