REMARK Name = BDB041646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.748 -1.810 -0.019 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.343 -0.539 -0.017 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.788 0.572 -0.618 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.851 1.479 -0.739 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.958 1.038 -0.141 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.394 0.571 -1.132 0.00 0.00 +0.083 C ATOM 7 C LIG 1 0.408 -0.561 -0.454 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.581 -0.124 0.470 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -0.416 -1.877 -0.482 0.00 0.00 +0.242 C ATOM 10 O LIG 1 0.116 -2.934 -0.843 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.142 1.992 -0.986 0.00 0.00 -0.033 A ATOM 12 C LIG 1 0.276 2.720 0.224 0.00 0.00 -0.026 A ATOM 13 C LIG 1 0.775 4.041 0.175 0.00 0.00 +0.005 A ATOM 14 C LIG 1 1.147 4.641 -1.024 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.029 3.932 -2.209 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.534 2.628 -2.189 0.00 0.00 +0.004 A BRANCH 12 17 ATOM 17 C LIG 1 -0.083 2.202 1.601 0.00 0.00 +0.148 C BRANCH 17 18 ATOM 18 N LIG 1 -1.265 2.901 2.159 0.00 0.00 -0.279 N ATOM 19 H LIG 1 -2.034 2.957 1.483 0.00 0.00 +0.158 HD BRANCH 18 20 ATOM 20 C LIG 1 -1.581 2.833 3.457 0.00 0.00 +0.167 C ATOM 21 N LIG 1 -1.855 2.755 4.578 0.00 0.00 -0.174 NA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 6 11 BRANCH 8 22 ATOM 22 C LIG 1 -4.352 -0.619 1.557 0.00 0.00 +0.067 A ATOM 23 C LIG 1 -5.703 -0.254 1.663 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -6.466 -0.701 2.743 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -5.883 -1.494 3.730 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.533 -1.833 3.646 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -3.764 -1.392 2.567 0.00 0.00 +0.028 A ENDBRANCH 8 22 BRANCH 7 28 ATOM 28 N LIG 1 1.699 -0.808 -1.106 0.00 0.00 -0.299 N ATOM 29 H LIG 1 1.777 -1.698 -1.592 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 2.852 -0.238 -0.610 0.00 0.00 +0.245 C ATOM 31 O LIG 1 2.854 0.553 0.327 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 4.134 -0.666 -1.236 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.318 -0.512 -0.501 0.00 0.00 +0.025 A ATOM 34 C LIG 1 6.555 -0.897 -1.043 0.00 0.00 +0.056 A ATOM 35 C LIG 1 6.591 -1.419 -2.344 0.00 0.00 +0.012 A ATOM 36 C LIG 1 5.417 -1.562 -3.086 0.00 0.00 +0.001 A ATOM 37 C LIG 1 4.190 -1.185 -2.536 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 7.824 -0.712 -0.246 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.665 -0.991 1.077 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.845 -1.509 -0.672 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.294 0.564 -0.309 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 7 28 BRANCH 1 43 ATOM 42 C LIG 1 -3.062 -3.371 -1.433 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -2.519 -3.059 -0.044 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9