REMARK Name = BDB005665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.546 0.652 -0.771 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.659 -0.117 -0.475 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -2.501 0.776 0.188 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -3.713 0.354 0.735 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -4.013 -0.984 0.574 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -3.226 -1.850 -0.105 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.992 2.044 0.188 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -2.055 -1.446 -0.668 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -0.826 1.956 -0.402 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.256 -1.569 1.133 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -6.042 -0.880 1.976 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.935 0.037 2.371 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.059 -1.690 2.308 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.965 -1.409 3.076 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.905 -2.879 1.648 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.700 -2.760 0.889 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.366 -2.459 -1.448 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.888 -3.637 -0.858 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.248 -4.595 -1.637 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.373 -6.028 -0.926 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.113 -4.359 -2.996 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -0.580 -3.249 -3.616 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.214 -2.344 -2.831 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.019 2.984 -0.684 0.00 0.00 -0.295 N ATOM 25 C LIG 1 0.921 3.468 0.411 0.00 0.00 +0.107 C ATOM 26 C LIG 1 1.043 4.975 0.145 0.00 0.00 +0.026 C ATOM 27 C LIG 1 -0.320 5.336 -0.406 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -0.625 4.156 -1.316 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 0.436 3.201 1.846 0.00 0.00 +0.235 C ATOM 30 F LIG 1 0.608 1.883 2.151 0.00 0.00 -0.247 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 31 ATOM 31 C LIG 1 0.707 0.234 -1.378 0.00 0.00 +0.128 C BRANCH 31 36 ATOM 32 C LIG 1 5.248 -1.923 1.643 0.00 0.00 +0.007 C ATOM 33 C LIG 1 4.100 -1.692 0.662 0.00 0.00 -0.014 C ATOM 34 C LIG 1 4.345 -0.430 -0.173 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.183 -0.146 -1.123 0.00 0.00 +0.005 C ATOM 36 C LIG 1 1.843 -0.047 -0.376 0.00 0.00 +0.009 C ATOM 37 C LIG 1 1.605 -1.320 0.448 0.00 0.00 +0.005 C ATOM 38 C LIG 1 2.762 -1.600 1.405 0.00 0.00 +0.003 C ENDBRANCH 31 36 ENDBRANCH 1 31 TORSDOF 6