REMARK Name = BDB062769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.931 4.572 0.499 0.00 0.00 +0.152 C ATOM 2 N LIG 1 -1.793 3.409 0.350 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -1.233 2.101 0.352 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.076 0.986 0.223 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -1.513 -0.305 0.350 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -0.135 -0.514 0.513 0.00 0.00 +0.033 A ATOM 7 C LIG 1 0.681 0.610 0.606 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -3.534 1.173 -0.019 0.00 0.00 +0.085 A ATOM 9 N LIG 1 -4.265 0.030 -0.383 0.00 0.00 -0.332 N ATOM 10 H LIG 1 -3.689 -0.602 -0.938 0.00 0.00 +0.147 HD ATOM 11 C LIG 1 -5.629 0.087 -0.947 0.00 0.00 +0.146 C ATOM 12 C LIG 1 -6.678 0.605 0.059 0.00 0.00 +0.300 C ATOM 13 C LIG 1 -6.236 1.868 0.783 0.00 0.00 +0.306 C ATOM 14 O LIG 1 -5.406 2.708 -0.029 0.00 0.00 -0.479 OA ATOM 15 F LIG 1 -7.844 0.856 -0.605 0.00 0.00 -0.200 F ATOM 16 F LIG 1 -6.977 -0.349 0.987 0.00 0.00 -0.200 F ATOM 17 C LIG 1 -4.049 2.419 0.100 0.00 0.00 +0.207 A ATOM 18 C LIG 1 0.144 1.898 0.528 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -3.164 3.616 0.309 0.00 0.00 +0.295 A ATOM 20 O LIG 1 -3.679 4.730 0.421 0.00 0.00 -0.264 OA ENDROOT BRANCH 11 21 ATOM 21 C LIG 1 -5.968 -1.311 -1.423 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -5.407 -1.837 -2.724 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -6.873 -1.523 -2.612 0.00 0.00 +0.006 C ENDBRANCH 11 21 BRANCH 6 24 ATOM 24 N LIG 1 0.353 -1.826 0.660 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.353 -2.542 0.525 0.00 0.00 +0.154 HD BRANCH 24 26 ATOM 26 C LIG 1 1.640 -2.343 0.356 0.00 0.00 +0.147 A ATOM 27 C LIG 1 1.973 -3.618 0.789 0.00 0.00 +0.099 A ATOM 28 CL LIG 1 0.886 -4.645 1.636 0.00 0.00 -0.078 Cl ATOM 29 C LIG 1 3.244 -4.041 0.490 0.00 0.00 +0.137 A ATOM 30 N LIG 1 4.141 -3.294 -0.179 0.00 0.00 -0.221 NA ATOM 31 C LIG 1 3.759 -2.067 -0.571 0.00 0.00 +0.220 A ATOM 32 N LIG 1 2.529 -1.586 -0.321 0.00 0.00 -0.198 NA BRANCH 31 33 ATOM 33 N LIG 1 4.650 -1.292 -1.294 0.00 0.00 -0.299 N ATOM 34 C LIG 1 6.075 -1.580 -1.164 0.00 0.00 +0.119 C ATOM 35 C LIG 1 6.753 -0.703 -0.105 0.00 0.00 +0.101 C ATOM 36 C LIG 1 6.336 0.746 -0.314 0.00 0.00 +0.257 C ATOM 37 F LIG 1 6.840 1.525 0.679 0.00 0.00 -0.205 F ATOM 38 F LIG 1 6.951 1.189 -1.456 0.00 0.00 -0.205 F ATOM 39 C LIG 1 4.849 1.002 -0.472 0.00 0.00 +0.095 C ATOM 40 C LIG 1 4.300 0.099 -1.564 0.00 0.00 +0.114 C BRANCH 35 41 ATOM 41 C LIG 1 6.556 -1.197 1.330 0.00 0.00 +0.166 C BRANCH 41 42 ATOM 42 O LIG 1 5.264 -0.936 1.846 0.00 0.00 -0.394 OA ATOM 43 H LIG 1 5.221 -1.332 2.734 0.00 0.00 +0.209 HD ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 31 33 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 6