REMARK Name = BDB005531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.584 -0.110 -0.138 0.00 0.00 -0.320 N ATOM 2 C LIG 1 0.660 -0.663 -0.112 0.00 0.00 +0.077 A ATOM 3 C LIG 1 2.067 -0.333 -0.423 0.00 0.00 +0.161 C ATOM 4 N LIG 1 2.716 -1.675 -0.180 0.00 0.00 -0.252 N ATOM 5 C LIG 1 1.773 -2.636 0.303 0.00 0.00 +0.272 C ATOM 6 O LIG 1 1.938 -3.802 0.620 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 0.508 -1.944 0.309 0.00 0.00 +0.150 A ATOM 8 N LIG 1 -0.780 -2.230 0.598 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -1.456 -1.131 0.274 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 4.067 -1.927 -0.448 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.842 -1.072 -1.146 0.00 0.00 +0.112 A ATOM 12 N LIG 1 6.180 -1.310 -1.421 0.00 0.00 -0.315 N ATOM 13 C LIG 1 6.917 -0.319 -2.192 0.00 0.00 +0.152 C ATOM 14 C LIG 1 6.838 -2.471 -1.005 0.00 0.00 +0.270 A ATOM 15 O LIG 1 8.017 -2.709 -1.255 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 5.996 -3.421 -0.216 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 6.731 -4.861 0.378 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.708 -3.144 0.031 0.00 0.00 +0.050 A ENDBRANCH 4 10 BRANCH 3 19 ATOM 19 C LIG 1 2.641 0.754 0.474 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.726 0.591 1.869 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.248 1.604 2.678 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.693 2.790 2.102 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 4.325 4.042 3.097 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 3.624 2.971 0.723 0.00 0.00 +0.020 A ATOM 25 C LIG 1 3.103 1.959 -0.087 0.00 0.00 +0.007 A ENDBRANCH 3 19 BRANCH 9 26 ATOM 26 C LIG 1 -2.905 -1.029 0.387 0.00 0.00 +0.097 A ATOM 27 C LIG 1 -3.768 -0.775 -0.658 0.00 0.00 +0.230 A ATOM 28 N LIG 1 -5.108 -0.683 -0.524 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 -5.634 -0.880 0.695 0.00 0.00 +0.220 A ATOM 30 N LIG 1 -4.872 -1.163 1.765 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 -3.536 -1.248 1.586 0.00 0.00 +0.131 A BRANCH 29 32 ATOM 32 N LIG 1 -7.015 -0.757 0.863 0.00 0.00 -0.306 N ATOM 33 C LIG 1 -7.533 -1.398 2.062 0.00 0.00 +0.132 C ATOM 34 C LIG 1 -7.786 -0.934 -0.357 0.00 0.00 +0.132 C ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 -3.215 -0.594 -1.916 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 -4.187 -0.420 -2.943 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 9 26 BRANCH 1 37 ATOM 37 C LIG 1 -0.961 1.261 -0.471 0.00 0.00 +0.112 C ATOM 38 C LIG 1 -0.381 1.728 -1.808 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 -0.669 2.228 0.686 0.00 0.00 +0.184 C BRANCH 39 41 ATOM 40 C LIG 1 -0.970 4.445 1.433 0.00 0.00 +0.194 C ATOM 41 O LIG 1 -1.201 3.518 0.378 0.00 0.00 -0.381 OA ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 8