REMARK Name = BDB056073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.302 -3.916 -0.213 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -0.347 -3.542 -1.079 0.00 0.00 -0.206 NA ATOM 3 C LIG 1 0.569 -4.446 -1.462 0.00 0.00 +0.196 A ATOM 4 N LIG 1 0.581 -5.721 -1.074 0.00 0.00 -0.210 NA ATOM 5 C LIG 1 -0.396 -6.053 -0.225 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -0.365 -7.697 0.276 0.00 0.00 -0.062 Cl ATOM 7 C LIG 1 -1.366 -5.203 0.249 0.00 0.00 +0.084 A ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -2.171 -2.891 0.150 0.00 0.00 -0.296 N ATOM 9 H LIG 1 -1.859 -2.046 -0.345 0.00 0.00 +0.154 HD BRANCH 8 11 ATOM 10 C LIG 1 -3.877 -1.501 1.227 0.00 0.00 +0.149 A ATOM 11 C LIG 1 -3.216 -2.737 0.991 0.00 0.00 +0.081 A ATOM 12 C LIG 1 -3.880 -3.635 1.785 0.00 0.00 +0.129 A ATOM 13 N LIG 1 -4.858 -2.923 2.427 0.00 0.00 -0.282 N ATOM 14 H LIG 1 -5.542 -3.267 3.093 0.00 0.00 +0.188 HD ATOM 15 N LIG 1 -4.880 -1.616 2.108 0.00 0.00 -0.169 NA BRANCH 10 22 ATOM 16 C LIG 1 -3.338 5.601 -1.097 0.00 0.00 +0.044 C ATOM 17 C LIG 1 -3.070 4.135 -0.901 0.00 0.00 -0.048 A ATOM 18 C LIG 1 -3.877 3.391 -0.023 0.00 0.00 +0.031 A ATOM 19 C LIG 1 -3.603 2.027 0.091 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -2.592 1.387 -0.619 0.00 0.00 +0.090 A ATOM 21 N LIG 1 -2.541 0.049 -0.313 0.00 0.00 -0.226 NA ATOM 22 C LIG 1 -3.509 -0.138 0.564 0.00 0.00 +0.161 A ATOM 23 C LIG 1 -1.803 2.133 -1.505 0.00 0.00 +0.030 A ATOM 24 N LIG 1 -4.174 1.027 0.834 0.00 0.00 -0.337 N ATOM 25 H LIG 1 -4.950 1.103 1.476 0.00 0.00 +0.167 HD ATOM 26 C LIG 1 -2.056 3.505 -1.640 0.00 0.00 +0.005 A ENDBRANCH 10 22 ENDBRANCH 8 11 ENDBRANCH 1 8 BRANCH 3 27 ATOM 27 S LIG 1 1.843 -3.918 -2.585 0.00 0.00 -0.050 S BRANCH 27 28 ATOM 28 C LIG 1 2.430 -2.451 -1.760 0.00 0.00 +0.016 A ATOM 29 C LIG 1 1.690 -1.265 -1.777 0.00 0.00 +0.017 A ATOM 30 C LIG 1 2.155 -0.131 -1.104 0.00 0.00 +0.024 A ATOM 31 C LIG 1 3.376 -0.157 -0.420 0.00 0.00 +0.033 A ATOM 32 C LIG 1 4.126 -1.333 -0.426 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.656 -2.473 -1.092 0.00 0.00 +0.017 A BRANCH 31 34 ATOM 34 N LIG 1 3.766 1.023 0.242 0.00 0.00 -0.285 N ATOM 35 H LIG 1 3.123 1.802 0.186 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 4.912 1.235 0.976 0.00 0.00 +0.220 C ATOM 37 O LIG 1 5.819 0.451 1.206 0.00 0.00 -0.275 OA BRANCH 36 38 ATOM 38 C LIG 1 4.975 2.605 1.560 0.00 0.00 +0.075 C ATOM 39 C LIG 1 4.850 3.838 0.696 0.00 0.00 +0.013 C ATOM 40 C LIG 1 6.180 3.476 1.288 0.00 0.00 +0.013 C ENDBRANCH 36 38 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 7