REMARK Name = BDB016919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.972 -0.875 1.212 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -2.387 -0.675 -0.037 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -2.904 -0.590 -0.905 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.057 -0.594 0.175 0.00 0.00 +0.074 A ATOM 5 C LIG 1 0.174 -0.374 -0.590 0.00 0.00 +0.161 C ATOM 6 N LIG 1 1.182 -0.427 0.530 0.00 0.00 -0.252 N ATOM 7 C LIG 1 0.544 -0.628 1.804 0.00 0.00 +0.272 C ATOM 8 O LIG 1 1.045 -0.720 2.913 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 -0.863 -0.729 1.507 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -2.036 -0.912 2.163 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.563 -0.356 0.333 0.00 0.00 +0.055 A ATOM 12 C LIG 1 3.456 -0.277 1.343 0.00 0.00 +0.118 A ATOM 13 N LIG 1 4.819 -0.194 1.074 0.00 0.00 -0.280 N ATOM 14 C LIG 1 5.347 -0.189 -0.204 0.00 0.00 +0.164 A ATOM 15 N LIG 1 6.657 -0.097 -0.144 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 7.014 -0.038 1.180 0.00 0.00 -0.128 NA ATOM 17 C LIG 1 4.445 -0.282 -1.309 0.00 0.00 -0.004 A ATOM 18 C LIG 1 4.926 -0.297 -2.738 0.00 0.00 +0.047 C ATOM 19 C LIG 1 5.912 -0.095 1.905 0.00 0.00 +0.204 A ATOM 20 C LIG 1 3.121 -0.365 -1.031 0.00 0.00 +0.032 A BRANCH 19 21 ATOM 21 C LIG 1 5.815 -0.059 3.376 0.00 0.00 +0.408 C ATOM 22 F LIG 1 5.049 0.986 3.793 0.00 0.00 -0.201 F ATOM 23 F LIG 1 5.215 -1.182 3.857 0.00 0.00 -0.201 F ENDBRANCH 19 21 ENDBRANCH 6 11 BRANCH 5 24 ATOM 24 C LIG 1 0.134 0.939 -1.352 0.00 0.00 -0.021 A ATOM 25 C LIG 1 -0.117 0.927 -2.736 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -0.178 2.120 -3.460 0.00 0.00 +0.020 A ATOM 27 C LIG 1 0.001 3.338 -2.807 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -0.076 4.805 -3.700 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 0.237 3.372 -1.436 0.00 0.00 +0.020 A ATOM 30 C LIG 1 0.298 2.179 -0.710 0.00 0.00 +0.007 A ENDBRANCH 5 24 BRANCH 1 32 ATOM 31 C LIG 1 -5.380 -0.959 0.409 0.00 0.00 +0.225 A ATOM 32 C LIG 1 -4.418 -1.016 1.426 0.00 0.00 +0.079 A ATOM 33 C LIG 1 -4.893 -1.222 2.728 0.00 0.00 +0.018 A ATOM 34 C LIG 1 -6.257 -1.361 2.969 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -7.119 -1.289 1.892 0.00 0.00 +0.114 A ATOM 36 N LIG 1 -6.713 -1.093 0.620 0.00 0.00 -0.221 NA BRANCH 31 38 ATOM 37 C LIG 1 -6.010 -0.682 -1.837 0.00 0.00 +0.279 C ATOM 38 O LIG 1 -4.944 -0.757 -0.892 0.00 0.00 -0.479 OA ENDBRANCH 31 38 ENDBRANCH 1 32 TORSDOF 5