REMARK Name = BDB023456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.488 -0.515 -0.471 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.734 0.622 -0.131 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.411 0.455 0.254 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.564 1.471 0.652 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.776 0.834 0.921 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.610 -0.632 0.870 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -0.292 2.652 0.774 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.195 -0.786 0.371 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.525 -1.913 0.058 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.013 -3.130 0.179 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.849 -1.785 -0.371 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.580 -1.301 -0.120 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.737 -0.809 -1.431 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.603 -1.428 -2.338 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.312 -2.562 -1.954 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.381 -3.321 -3.067 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.162 -3.083 -0.675 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.298 -2.461 0.232 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.775 -1.195 2.176 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -0.841 -0.827 3.182 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 3.984 -0.467 -0.881 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 4.523 0.946 -1.358 0.00 0.00 +0.148 C ATOM 23 C LIG 1 6.033 0.940 -1.661 0.00 0.00 +0.072 C ATOM 24 C LIG 1 6.402 2.145 -2.510 0.00 0.00 +0.163 C ATOM 25 O LIG 1 5.785 2.114 -3.796 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 4.549 1.407 -3.853 0.00 0.00 +0.163 C ATOM 27 C LIG 1 3.750 1.528 -2.566 0.00 0.00 +0.072 C ATOM 28 F LIG 1 4.356 1.828 -0.315 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 6.001 -1.894 0.025 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.801 -1.006 0.343 0.00 0.00 +0.039 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 4.146 -1.375 -1.988 0.00 0.00 -0.381 OA ATOM 32 H LIG 1 3.319 -1.383 -2.505 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 -2.854 1.583 1.592 0.00 0.00 +0.120 C BRANCH 33 34 ATOM 34 C LIG 1 -3.976 0.789 2.260 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -4.028 0.739 3.669 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -5.037 0.034 4.333 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -6.009 -0.635 3.597 0.00 0.00 +0.041 A ATOM 38 CL LIG 1 -7.231 -1.527 4.408 0.00 0.00 -0.084 Cl ATOM 39 C LIG 1 -5.990 -0.588 2.205 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -4.986 0.129 1.541 0.00 0.00 +0.007 A ENDBRANCH 33 34 BRANCH 33 41 ATOM 41 C LIG 1 -3.380 2.798 0.800 0.00 0.00 +0.147 C BRANCH 41 42 ATOM 42 C LIG 1 -3.852 2.505 -0.590 0.00 0.00 +0.307 C ATOM 43 O LIG 1 -3.157 2.371 -1.587 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.194 2.436 -0.692 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 -5.354 2.340 -1.652 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 5 33 TORSDOF 11