REMARK Name = BDB048962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.272 0.982 1.325 0.00 0.00 +0.070 A ATOM 2 C LIG 1 2.937 0.872 0.082 0.00 0.00 +0.049 A ATOM 3 C LIG 1 2.246 0.241 -0.975 0.00 0.00 +0.136 A ATOM 4 C LIG 1 0.944 -0.264 -0.803 0.00 0.00 +0.075 A ATOM 5 C LIG 1 0.224 -0.946 -1.897 0.00 0.00 +0.202 C ATOM 6 C LIG 1 -1.250 -1.146 -1.785 0.00 0.00 +0.075 A ATOM 7 C LIG 1 -1.897 -0.878 -0.567 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -1.015 -0.716 0.617 0.00 0.00 +0.195 C ATOM 9 O LIG 1 -1.323 -1.127 1.726 0.00 0.00 -0.287 OA ATOM 10 C LIG 1 -3.331 -0.885 -0.453 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -4.055 -1.377 -1.566 0.00 0.00 -0.010 A ATOM 12 C LIG 1 -5.452 -1.525 -1.512 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -6.194 -1.174 -0.377 0.00 0.00 -0.028 A ATOM 14 C LIG 1 -5.519 -0.601 0.703 0.00 0.00 +0.086 A ATOM 15 CL LIG 1 -6.405 -0.095 2.108 0.00 0.00 -0.079 Cl ATOM 16 C LIG 1 -7.683 -1.386 -0.373 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -3.392 -1.715 -2.754 0.00 0.00 +0.054 A ATOM 18 C LIG 1 -4.122 -0.414 0.644 0.00 0.00 +0.147 A ATOM 19 C LIG 1 -2.013 -1.564 -2.876 0.00 0.00 +0.129 A ATOM 20 O LIG 1 0.881 -1.287 -2.874 0.00 0.00 -0.286 OA ATOM 21 C LIG 1 0.324 -0.147 0.430 0.00 0.00 +0.037 A ATOM 22 C LIG 1 0.979 0.465 1.499 0.00 0.00 +0.028 A ENDROOT BRANCH 1 23 ATOM 23 C LIG 1 2.884 1.696 2.471 0.00 0.00 +0.339 C ATOM 24 O LIG 1 3.408 2.793 2.382 0.00 0.00 -0.245 OA BRANCH 23 26 ATOM 25 C LIG 1 3.362 1.510 4.746 0.00 0.00 +0.280 C ATOM 26 O LIG 1 2.760 0.937 3.585 0.00 0.00 -0.464 OA ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 2 27 ATOM 27 C LIG 1 4.362 1.393 -0.093 0.00 0.00 +0.208 C ATOM 28 C LIG 1 4.375 2.692 -0.898 0.00 0.00 +0.057 C BRANCH 27 29 ATOM 29 O LIG 1 5.210 0.447 -0.778 0.00 0.00 -0.457 OA BRANCH 29 30 ATOM 30 C LIG 1 5.595 -0.633 -0.050 0.00 0.00 +0.305 C ATOM 31 O LIG 1 5.314 -0.842 1.122 0.00 0.00 -0.251 OA ATOM 32 C LIG 1 6.426 -1.548 -0.896 0.00 0.00 +0.136 C ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 2 27 BRANCH 3 33 ATOM 33 O LIG 1 2.881 0.137 -2.188 0.00 0.00 -0.506 OA ATOM 34 H LIG 1 2.342 -0.440 -2.780 0.00 0.00 +0.292 HD ENDBRANCH 3 33 BRANCH 18 35 ATOM 35 O LIG 1 -3.523 0.277 1.675 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -3.473 1.675 1.391 0.00 0.00 +0.277 C ENDBRANCH 18 35 BRANCH 19 37 ATOM 37 O LIG 1 -1.432 -1.832 -4.082 0.00 0.00 -0.506 OA ATOM 38 H LIG 1 -2.079 -2.190 -4.710 0.00 0.00 +0.292 HD ENDBRANCH 19 37 TORSDOF 8