REMARK Name = BDB062656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.526 -0.650 -0.114 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.803 -1.231 0.419 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.883 -0.280 -0.234 0.00 0.00 +0.038 C ATOM 4 C LIG 1 -1.117 1.092 -0.085 0.00 0.00 +0.068 C ATOM 5 N LIG 1 0.305 0.806 -0.370 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.866 1.346 0.295 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.993 -2.737 0.277 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -1.817 -3.416 1.192 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -2.423 -2.724 2.168 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -2.025 -4.794 1.109 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -3.060 -5.594 2.229 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -1.405 -5.534 0.107 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -0.578 -4.888 -0.808 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -0.372 -3.506 -0.723 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -3.224 -0.185 0.543 0.00 0.00 -0.002 A ATOM 16 C LIG 1 -3.256 0.042 1.935 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -2.118 0.203 2.623 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.444 0.139 2.658 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -5.655 0.032 1.995 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -7.130 0.154 2.869 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.677 -0.157 0.618 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.477 -0.254 -0.099 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 2.824 -0.119 0.409 0.00 0.00 -0.281 N ATOM 24 H LIG 1 2.706 0.434 -0.439 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 1.728 -0.850 0.835 0.00 0.00 +0.235 C ATOM 26 O LIG 1 1.687 -1.593 1.808 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 5.038 0.814 0.343 0.00 0.00 +0.142 A ATOM 28 C LIG 1 4.104 -0.025 0.992 0.00 0.00 +0.076 A ATOM 29 C LIG 1 4.475 -0.705 2.152 0.00 0.00 +0.028 A ATOM 30 C LIG 1 5.765 -0.558 2.670 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.693 0.270 2.030 0.00 0.00 +0.062 A ATOM 32 C LIG 1 6.328 0.957 0.865 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 5.479 2.295 -1.480 0.00 0.00 +0.277 C ATOM 34 O LIG 1 4.573 1.443 -0.789 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 8.048 0.390 2.621 0.00 0.00 +0.337 C ATOM 36 O LIG 1 8.441 -0.168 3.628 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.852 1.208 1.919 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.695 1.188 2.421 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.059 -0.612 -1.762 0.00 0.00 +0.118 C BRANCH 39 40 ATOM 40 N LIG 1 -2.682 -1.895 -2.053 0.00 0.00 -0.315 N ATOM 41 H LIG 1 -3.208 -2.365 -1.326 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -2.699 -2.412 -3.326 0.00 0.00 +0.210 C ATOM 43 O LIG 1 -2.175 -1.859 -4.288 0.00 0.00 -0.276 OA ATOM 44 C LIG 1 -3.411 -3.732 -3.451 0.00 0.00 +0.109 C ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 45 ATOM 45 C LIG 1 -1.652 2.241 -0.970 0.00 0.00 +0.025 C BRANCH 45 46 ATOM 46 C LIG 1 -1.272 3.702 -0.585 0.00 0.00 -0.036 C ATOM 47 C LIG 1 0.243 3.951 -0.615 0.00 0.00 +0.010 C ATOM 48 C LIG 1 -1.817 4.066 0.807 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -1.930 4.642 -1.619 0.00 0.00 +0.010 C ENDBRANCH 45 46 ENDBRANCH 4 45 TORSDOF 11