REMARK Name = BDB010089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.841 -1.350 0.806 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.468 -1.509 0.659 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.196 -2.477 1.389 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.533 -2.465 1.137 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.737 -1.508 0.244 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -0.398 -3.326 2.239 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.723 -3.146 2.298 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.521 -0.942 -0.122 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.454 -2.221 1.632 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.068 -1.139 -0.264 0.00 0.00 +0.107 A ATOM 11 N LIG 1 3.175 0.062 -0.876 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 4.400 0.423 -1.312 0.00 0.00 +0.112 A ATOM 13 C LIG 1 5.535 -0.359 -1.169 0.00 0.00 +0.023 A ATOM 14 C LIG 1 5.424 -1.597 -0.533 0.00 0.00 -0.041 A ATOM 15 C LIG 1 4.160 -1.983 -0.070 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 6.618 -2.510 -0.327 0.00 0.00 +0.013 C ATOM 17 C LIG 1 7.228 -2.947 -1.661 0.00 0.00 +0.012 C ATOM 18 C LIG 1 7.675 -1.857 0.567 0.00 0.00 +0.012 C ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 19 ATOM 19 N LIG 1 -2.570 -0.360 0.155 0.00 0.00 -0.324 N ATOM 20 H LIG 1 -2.064 0.518 0.104 0.00 0.00 +0.148 HD BRANCH 19 21 ATOM 21 C LIG 1 -3.985 -0.200 0.523 0.00 0.00 +0.075 C BRANCH 21 22 ATOM 22 C LIG 1 -4.760 0.509 -0.602 0.00 0.00 +0.009 C ATOM 23 C LIG 1 -4.497 0.082 -2.076 0.00 0.00 +0.005 C ATOM 24 C LIG 1 -4.772 1.547 -2.473 0.00 0.00 +0.001 C ATOM 25 C LIG 1 -4.360 1.945 -1.042 0.00 0.00 +0.005 C ENDBRANCH 21 22 BRANCH 21 27 ATOM 26 C LIG 1 -5.504 0.624 2.414 0.00 0.00 +0.006 C ATOM 27 C LIG 1 -4.095 0.602 1.837 0.00 0.00 +0.019 C ENDBRANCH 21 27 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 7 28 ATOM 28 C LIG 1 -2.470 -4.075 3.220 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -2.000 -4.978 3.892 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -3.801 -3.831 3.268 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -4.137 -4.504 3.894 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 0.285 -0.057 -1.258 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 0.138 1.409 -0.906 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.648 1.979 0.269 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.492 3.344 0.529 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.169 4.176 -0.384 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.653 3.616 -1.574 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.499 2.252 -1.831 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.314 5.653 -0.115 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -1.447 6.183 -0.656 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.362 5.954 1.212 0.00 0.00 -0.166 F ATOM 42 F LIG 1 0.719 6.377 -0.627 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 11