REMARK Name = BDB005743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.921 0.437 0.142 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.566 0.699 0.192 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.391 2.060 0.010 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.679 2.522 -0.253 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.909 3.863 -0.556 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.791 4.676 -0.578 0.00 0.00 +0.112 A ATOM 7 N LIG 1 0.463 4.239 -0.311 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 0.697 2.939 0.004 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.601 1.515 -0.165 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.897 6.120 -0.899 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -2.083 6.751 -0.920 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.005 6.419 -0.705 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.832 8.036 -1.216 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.671 8.919 -1.298 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.485 8.188 -1.403 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.097 6.901 -1.177 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.073 2.603 0.326 0.00 0.00 +0.022 A ATOM 18 C LIG 1 2.476 2.286 1.630 0.00 0.00 +0.033 A ATOM 19 C LIG 1 3.806 1.969 1.887 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 4.312 1.551 3.473 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.707 1.985 0.834 0.00 0.00 +0.130 A ATOM 22 N LIG 1 4.367 2.301 -0.438 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 3.067 2.623 -0.653 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.818 -1.073 1.796 0.00 0.00 +0.147 C ATOM 25 N LIG 1 -2.417 -0.804 0.375 0.00 0.00 -0.291 N ATOM 26 C LIG 1 -3.509 -1.242 -0.506 0.00 0.00 +0.109 C ATOM 27 C LIG 1 -4.224 -2.320 0.292 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -4.208 -1.733 1.691 0.00 0.00 +0.032 C BRANCH 24 33 ATOM 29 C LIG 1 -0.076 -4.850 3.515 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -0.735 -3.562 3.242 0.00 0.00 +0.224 A ATOM 31 O LIG 1 -0.325 -2.494 3.986 0.00 0.00 -0.338 OA ATOM 32 N LIG 1 -1.073 -1.398 3.552 0.00 0.00 -0.059 NA ATOM 33 C LIG 1 -1.861 -1.919 2.598 0.00 0.00 +0.192 A ATOM 34 N LIG 1 -1.672 -3.265 2.372 0.00 0.00 -0.194 NA ENDBRANCH 24 33 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 0.474 -0.307 0.327 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 1.189 -0.647 -0.996 0.00 0.00 +0.009 C ATOM 37 C LIG 1 0.250 -1.408 -1.955 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.035 -2.257 -2.948 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.830 -3.362 -2.231 0.00 0.00 -0.014 C ATOM 40 C LIG 1 3.002 -3.818 -3.102 0.00 0.00 +0.007 C ATOM 41 C LIG 1 2.304 -2.932 -0.830 0.00 0.00 +0.003 C ATOM 42 C LIG 1 2.496 -1.423 -0.728 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6