REMARK Name = BDB029063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.779 -1.995 0.033 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.199 -1.463 -1.154 0.00 0.00 +0.150 A ATOM 3 C LIG 1 -3.284 -0.648 -0.901 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.885 0.031 -2.030 0.00 0.00 +0.262 A ATOM 5 N LIG 1 -3.241 -0.227 -3.221 0.00 0.00 -0.297 N ATOM 6 H LIG 1 -3.606 0.215 -4.049 0.00 0.00 +0.171 HD ATOM 7 C LIG 1 -2.157 -1.067 -3.334 0.00 0.00 +0.205 A ATOM 8 CL LIG 1 -1.508 -1.274 -4.902 0.00 0.00 -0.043 Cl ATOM 9 O LIG 1 -4.875 0.753 -1.971 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -3.529 -0.673 0.501 0.00 0.00 +0.014 A ATOM 11 N LIG 1 -1.604 -1.703 -2.345 0.00 0.00 -0.201 NA ATOM 12 C LIG 1 -2.585 -1.530 1.046 0.00 0.00 +0.097 A ENDROOT BRANCH 10 13 ATOM 13 C LIG 1 -4.526 0.018 1.305 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -5.844 0.127 0.851 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -6.802 0.840 1.587 0.00 0.00 +0.080 A ATOM 16 C LIG 1 -6.456 1.389 2.831 0.00 0.00 +0.147 A ATOM 17 C LIG 1 -5.142 1.269 3.294 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -4.652 1.944 4.807 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -4.181 0.598 2.531 0.00 0.00 +0.032 A BRANCH 15 20 ATOM 20 C LIG 1 -8.177 1.016 1.057 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.103 1.294 1.813 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.362 0.922 -0.294 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.275 1.192 -0.638 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -7.590 1.010 -0.945 0.00 0.00 +0.145 HD ENDBRANCH 15 20 BRANCH 16 25 ATOM 25 O LIG 1 -7.372 2.053 3.610 0.00 0.00 -0.505 OA ATOM 26 H LIG 1 -8.264 1.939 3.213 0.00 0.00 +0.292 HD ENDBRANCH 16 25 ENDBRANCH 10 13 BRANCH 1 27 ATOM 27 C LIG 1 -0.631 -2.875 0.203 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 0.772 -0.863 0.335 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.080 -0.428 0.677 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.717 -2.201 -0.015 0.00 0.00 +0.237 C ATOM 31 O LIG 1 1.677 -2.872 -0.393 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.181 0.586 -0.298 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.966 1.861 0.102 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.747 2.217 0.564 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.679 1.349 0.655 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 0.162 1.910 1.255 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.872 0.029 0.245 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.132 -0.338 -0.239 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 6.974 1.059 1.006 0.00 0.00 +0.030 C ATOM 40 C LIG 1 6.538 1.214 -0.458 0.00 0.00 +0.097 C ATOM 41 N LIG 1 5.441 0.267 -0.797 0.00 0.00 -0.308 N ATOM 42 C LIG 1 5.864 -1.138 -0.948 0.00 0.00 +0.135 C ATOM 43 C LIG 1 7.124 -1.244 -1.824 0.00 0.00 +0.179 C ATOM 44 O LIG 1 8.180 -0.390 -1.368 0.00 0.00 -0.376 OA ATOM 45 C LIG 1 7.739 0.976 -1.400 0.00 0.00 +0.182 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7