REMARK Name = BDB044776 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.028 -2.129 0.397 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.379 -2.289 0.317 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.952 -3.557 0.408 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.128 -4.670 0.579 0.00 0.00 +0.043 A ATOM 5 CL LIG 1 -0.824 -6.241 0.694 0.00 0.00 -0.083 Cl ATOM 6 C LIG 1 1.257 -4.529 0.659 0.00 0.00 +0.022 A ATOM 7 C LIG 1 1.834 -3.262 0.568 0.00 0.00 +0.026 A ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 4.068 0.729 -0.178 0.00 0.00 +0.006 C ATOM 9 C LIG 1 3.868 -0.215 1.024 0.00 0.00 +0.023 C ATOM 10 C LIG 1 2.400 -0.385 1.414 0.00 0.00 +0.105 C ATOM 11 N LIG 1 1.564 -0.823 0.280 0.00 0.00 -0.328 N ATOM 12 C LIG 1 2.099 -0.568 -1.071 0.00 0.00 +0.105 C ATOM 13 C LIG 1 2.822 0.774 -1.085 0.00 0.00 +0.023 C BRANCH 8 14 ATOM 14 C LIG 1 4.537 2.139 0.221 0.00 0.00 +0.081 C BRANCH 14 15 ATOM 15 N LIG 1 3.600 2.841 1.090 0.00 0.00 -0.330 NA ATOM 16 H LIG 1 3.620 2.435 2.024 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 3.909 3.806 1.206 0.00 0.00 +0.118 HD ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 18 ATOM 18 N LIG 1 -1.107 -1.090 0.163 0.00 0.00 -0.280 N ATOM 19 H LIG 1 -0.486 -0.287 0.129 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -2.467 -0.914 0.021 0.00 0.00 +0.253 C ATOM 21 O LIG 1 -3.283 -1.827 -0.020 0.00 0.00 -0.270 OA BRANCH 20 22 ATOM 22 C LIG 1 -2.865 0.487 -0.080 0.00 0.00 +0.101 A ATOM 23 C LIG 1 -4.083 0.968 -0.537 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -4.020 2.365 -0.439 0.00 0.00 -0.217 N ATOM 25 C LIG 1 -5.097 3.159 -0.817 0.00 0.00 +0.161 A ATOM 26 C LIG 1 -6.217 2.599 -1.286 0.00 0.00 +0.153 A ATOM 27 C LIG 1 -6.191 1.105 -1.364 0.00 0.00 +0.160 A ATOM 28 N LIG 1 -2.827 2.783 0.045 0.00 0.00 -0.173 NA ATOM 29 N LIG 1 -5.202 0.338 -1.022 0.00 0.00 -0.232 NA ATOM 30 C LIG 1 -2.150 1.656 0.264 0.00 0.00 +0.150 A BRANCH 26 31 ATOM 31 O LIG 1 -7.311 3.333 -1.673 0.00 0.00 -0.504 OA ATOM 32 H LIG 1 -8.008 2.721 -1.968 0.00 0.00 +0.292 HD ENDBRANCH 26 31 ENDBRANCH 20 22 ENDBRANCH 2 18 TORSDOF 6