REMARK Name = BDB043555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.493 -0.053 -1.012 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.142 -1.099 -0.172 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.672 -1.198 -0.440 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.356 0.162 -0.659 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.487 1.407 -0.409 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -1.317 1.710 1.089 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.100 1.219 -1.057 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.460 2.187 -1.571 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.484 -2.497 -0.278 0.00 0.00 -0.024 A ATOM 10 C LIG 1 0.447 -3.237 -1.474 0.00 0.00 +0.045 A ATOM 11 C LIG 1 1.001 -4.514 -1.532 0.00 0.00 +0.142 A ATOM 12 F LIG 1 0.955 -5.180 -2.695 0.00 0.00 -0.204 F ATOM 13 C LIG 1 1.595 -5.081 -0.409 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 2.286 -6.655 -0.479 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 1.636 -4.367 0.786 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.083 -3.083 0.852 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.409 -2.041 0.600 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -3.040 -3.233 0.203 0.00 0.00 +0.024 A ATOM 19 C LIG 1 -3.706 -4.029 1.136 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -4.463 -5.488 0.627 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.759 -3.654 2.474 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.143 -2.473 2.882 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.473 -1.673 1.952 0.00 0.00 +0.004 A ENDBRANCH 3 17 BRANCH 1 24 ATOM 24 C LIG 1 1.917 -0.192 -1.429 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 2.239 0.476 -2.752 0.00 0.00 +0.011 C ATOM 26 C LIG 1 3.026 -0.252 -3.818 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.563 0.020 -4.023 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.988 0.015 -0.353 0.00 0.00 +0.189 C BRANCH 28 29 ATOM 29 S LIG 1 3.065 1.609 0.423 0.00 0.00 -0.024 S ATOM 30 O LIG 1 1.871 1.751 1.238 0.00 0.00 -0.174 OA ATOM 31 O LIG 1 3.416 2.598 -0.577 0.00 0.00 -0.174 OA BRANCH 29 33 ATOM 32 C LIG 1 4.564 2.859 2.334 0.00 0.00 +0.035 C ATOM 33 C LIG 1 4.481 1.516 1.586 0.00 0.00 +0.080 C ATOM 34 C LIG 1 4.270 0.389 2.606 0.00 0.00 +0.035 C ATOM 35 C LIG 1 5.793 1.289 0.823 0.00 0.00 +0.035 C ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 5 36 ATOM 36 C LIG 1 -2.130 2.657 -1.099 0.00 0.00 +0.078 C BRANCH 36 37 ATOM 37 C LIG 1 -3.540 2.961 -0.670 0.00 0.00 +0.080 A ATOM 38 S LIG 1 -3.869 4.248 0.421 0.00 0.00 -0.066 S ATOM 39 C LIG 1 -5.549 3.913 0.314 0.00 0.00 +0.116 A ATOM 40 C LIG 1 -5.739 2.833 -0.525 0.00 0.00 +0.133 A ATOM 41 N LIG 1 -4.599 2.309 -1.102 0.00 0.00 -0.251 NA BRANCH 39 42 ATOM 42 C LIG 1 -6.491 4.706 1.067 0.00 0.00 +0.345 C ATOM 43 O LIG 1 -6.252 5.345 2.081 0.00 0.00 -0.244 OA BRANCH 42 44 ATOM 44 O LIG 1 -7.739 4.691 0.526 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -7.798 4.292 -0.360 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11