REMARK Name = BDB005693 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.018 0.269 -0.791 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.528 1.491 -0.430 0.00 0.00 +0.096 A ATOM 3 C LIG 1 0.563 2.191 0.082 0.00 0.00 +0.095 A ATOM 4 C LIG 1 0.404 3.462 0.629 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -0.886 3.951 0.616 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -1.964 3.297 0.108 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 1.715 1.469 -0.036 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.806 2.063 -0.439 0.00 0.00 +0.099 A ATOM 9 C LIG 1 1.395 0.355 -0.644 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.173 5.281 1.177 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -2.426 5.752 1.135 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.232 5.291 0.746 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.405 6.963 1.705 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.361 7.706 1.852 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.117 7.232 2.103 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.333 6.089 1.733 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -3.001 1.466 -1.007 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -4.053 1.020 -0.195 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -5.174 0.434 -0.774 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -6.456 -0.148 0.205 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.221 0.318 -2.154 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.236 0.750 -2.978 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.162 1.326 -2.386 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 2.216 -0.665 -1.003 0.00 0.00 -0.289 N ATOM 25 C LIG 1 3.409 -0.965 -0.165 0.00 0.00 +0.135 C ATOM 26 C LIG 1 3.913 -2.400 -0.504 0.00 0.00 +0.187 C ATOM 27 O LIG 1 4.077 -2.666 -1.907 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 2.896 -2.343 -2.650 0.00 0.00 +0.179 C ATOM 29 C LIG 1 2.456 -0.887 -2.439 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 4.500 0.102 -0.154 0.00 0.00 +0.010 A ATOM 31 C LIG 1 5.475 0.244 -1.146 0.00 0.00 +0.128 A ATOM 32 F LIG 1 5.495 -0.556 -2.219 0.00 0.00 -0.205 F ATOM 33 C LIG 1 6.467 1.223 -1.068 0.00 0.00 +0.039 A ATOM 34 C LIG 1 6.506 2.095 0.015 0.00 0.00 +0.003 A ATOM 35 C LIG 1 5.548 1.984 1.017 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.560 0.998 0.933 0.00 0.00 +0.008 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 37 ATOM 37 C LIG 1 -0.698 -0.957 -1.105 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -3.229 -4.678 2.094 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.006 -3.284 1.507 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.849 -3.336 -0.024 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.386 -3.310 -0.455 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -0.665 -2.026 0.009 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -1.238 -1.488 1.336 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.810 -2.606 2.199 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6