REMARK Name = BDB005709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.888 -0.191 1.119 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.452 -0.001 0.832 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.736 1.346 1.004 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.501 1.899 1.336 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.642 3.269 1.541 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.512 4.008 1.393 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.734 3.495 1.095 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.877 2.154 0.910 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.464 0.937 1.441 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.478 5.468 1.578 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -1.609 6.171 1.439 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.521 5.809 1.216 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.298 7.454 1.660 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.070 8.399 1.625 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.047 7.532 1.937 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.551 6.191 1.872 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.234 1.706 0.654 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -3.868 1.955 -0.570 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -5.179 1.532 -0.770 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -5.964 1.806 -2.271 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.829 0.880 0.265 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -5.261 0.634 1.470 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.989 1.069 1.638 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 2.557 -1.750 0.176 0.00 0.00 +0.162 C ATOM 25 N LIG 1 1.443 -1.425 1.119 0.00 0.00 -0.289 N ATOM 26 C LIG 1 1.770 -1.995 2.431 0.00 0.00 +0.109 C ATOM 27 C LIG 1 2.698 -3.158 2.108 0.00 0.00 +0.021 C ATOM 28 C LIG 1 3.539 -2.629 0.957 0.00 0.00 +0.033 C BRANCH 24 30 ATOM 29 N LIG 1 4.042 0.334 -0.161 0.00 0.00 -0.303 N ATOM 30 C LIG 1 3.174 -0.618 -0.681 0.00 0.00 +0.236 C ATOM 31 O LIG 1 2.904 -0.611 -1.893 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 4.405 0.499 1.238 0.00 0.00 +0.132 C BRANCH 29 34 ATOM 33 C LIG 1 5.975 0.734 -1.645 0.00 0.00 +0.024 C ATOM 34 C LIG 1 4.667 1.275 -1.090 0.00 0.00 +0.104 C ENDBRANCH 29 34 ENDBRANCH 24 30 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -1.384 -1.059 0.469 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.785 -1.073 -1.022 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -3.094 -1.855 -1.230 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.916 -3.366 -1.090 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.815 -3.927 -2.000 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.254 -3.958 -3.467 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -0.507 -3.146 -1.818 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.687 -1.633 -1.940 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7