REMARK Name = BDB047890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.003 -3.327 -0.789 0.00 0.00 +0.155 A ATOM 2 C LIG 1 -1.588 -2.137 -0.208 0.00 0.00 +0.107 A ATOM 3 C LIG 1 -1.963 -1.135 -1.160 0.00 0.00 +0.127 A ATOM 4 N LIG 1 -2.508 -1.693 -2.249 0.00 0.00 -0.077 NA ATOM 5 O LIG 1 -2.543 -3.044 -2.009 0.00 0.00 -0.358 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -1.797 0.316 -1.099 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -2.326 1.109 -0.072 0.00 0.00 +0.051 A ATOM 8 CL LIG 1 -3.353 0.476 1.167 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -2.056 2.484 -0.032 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -1.272 3.093 -1.024 0.00 0.00 -0.035 A ATOM 11 C LIG 1 -0.795 2.308 -2.082 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -1.050 0.936 -2.116 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 C LIG 1 -0.972 4.573 -0.961 0.00 0.00 +0.155 C BRANCH 13 14 ATOM 14 C LIG 1 0.505 4.923 -0.902 0.00 0.00 +0.309 C ATOM 15 O LIG 1 1.439 4.139 -0.998 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 0.712 6.254 -0.734 0.00 0.00 -0.480 OA ATOM 17 H LIG 1 -0.102 6.779 -0.624 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 3 6 BRANCH 1 19 ATOM 18 C LIG 1 -0.549 -5.216 -0.009 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -1.974 -4.795 -0.414 0.00 0.00 +0.024 C ATOM 20 C LIG 1 -2.958 -5.080 0.734 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -2.394 -5.683 -1.614 0.00 0.00 +0.019 C ENDBRANCH 1 19 BRANCH 2 22 ATOM 22 C LIG 1 -0.982 -1.971 1.096 0.00 0.00 +0.250 C ATOM 23 N LIG 1 0.022 -1.042 1.237 0.00 0.00 -0.308 N ATOM 24 H LIG 1 0.286 -0.957 2.215 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -1.354 -2.590 2.089 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 1.147 -0.906 0.322 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 C LIG 1 1.788 0.481 0.396 0.00 0.00 +0.248 C BRANCH 27 28 ATOM 28 O LIG 1 2.239 0.715 1.739 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 3.021 1.841 1.767 0.00 0.00 +0.139 A ATOM 30 C LIG 1 2.499 3.108 2.053 0.00 0.00 +0.084 A ATOM 31 CL LIG 1 0.826 3.337 2.416 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 3.346 4.221 2.051 0.00 0.00 +0.043 A ATOM 33 C LIG 1 4.708 4.052 1.788 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 5.751 5.421 1.783 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 5.237 2.784 1.542 0.00 0.00 +0.023 A ATOM 36 C LIG 1 4.392 1.674 1.541 0.00 0.00 +0.048 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 2 22 TORSDOF 10