REMARK Name = BDB030694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.913 -0.070 0.948 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -3.183 -0.915 -0.155 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -2.134 -1.435 -0.917 0.00 0.00 +0.053 A ATOM 4 C LIG 1 -0.802 -1.124 -0.592 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -0.532 -0.287 0.499 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -1.582 0.235 1.259 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.890 2.940 4.333 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.700 2.128 4.089 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.069 0.705 3.916 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -4.043 -0.088 3.079 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -4.005 0.442 1.693 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.157 1.916 1.597 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.912 2.633 2.944 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 N LIG 1 0.254 -1.661 -1.377 0.00 0.00 -0.219 N ATOM 15 N LIG 1 0.022 -2.455 -2.446 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 1.184 -2.786 -2.991 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 2.188 -2.216 -2.253 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.613 -1.495 -1.222 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 3.599 -2.384 -2.589 0.00 0.00 +0.266 C ATOM 20 N LIG 1 4.491 -1.937 -1.627 0.00 0.00 -0.310 N ATOM 21 H LIG 1 4.134 -1.790 -0.693 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.975 -2.892 -3.641 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.911 -2.197 -1.764 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 6.755 -1.265 -0.900 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 6.717 0.182 -1.414 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 7.484 1.086 -0.546 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.951 0.954 -0.710 0.00 0.00 +0.112 C ATOM 28 C LIG 1 9.589 2.086 -1.534 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.362 3.387 -0.976 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.127 3.481 -0.255 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.068 2.491 -0.762 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -4.551 -1.162 -0.404 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -5.145 -0.689 0.275 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -5.119 -1.930 -1.392 0.00 0.00 +0.251 C ATOM 35 O LIG 1 -4.519 -2.557 -2.258 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -6.601 -1.948 -1.445 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -7.476 -1.901 -0.357 0.00 0.00 +0.057 A ATOM 38 CL LIG 1 -6.951 -1.867 1.288 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -8.857 -1.917 -0.566 0.00 0.00 +0.061 A ATOM 40 C LIG 1 -9.313 -1.987 -1.866 0.00 0.00 +0.131 A ATOM 41 CL LIG 1 -10.990 -2.005 -2.213 0.00 0.00 -0.062 Cl ATOM 42 N LIG 1 -8.512 -2.046 -2.945 0.00 0.00 -0.243 NA ATOM 43 C LIG 1 -7.177 -2.035 -2.710 0.00 0.00 +0.127 A ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 9