REMARK Name = BDB006129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.716 -0.306 0.508 0.00 0.00 -0.258 N ATOM 2 C LIG 1 -0.227 0.336 -0.293 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.409 -0.303 0.019 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.856 -0.363 -0.306 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -3.345 -1.355 0.696 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.292 -1.943 1.442 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.326 -2.863 2.243 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.110 -1.227 1.012 0.00 0.00 +0.153 A ATOM 9 N LIG 1 0.169 -1.220 1.363 0.00 0.00 -0.165 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.713 -1.744 0.766 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.370 -2.049 1.979 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.754 -1.896 3.346 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.714 -2.480 1.950 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.423 -2.555 0.755 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.793 -2.202 -0.427 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.659 -2.274 -1.914 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.457 -1.799 -0.426 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.418 1.038 -0.122 0.00 0.00 -0.019 A ATOM 19 C LIG 1 -3.902 1.793 -1.219 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -3.914 1.257 -2.627 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -4.423 3.082 -0.998 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -4.459 3.627 0.284 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -5.093 5.208 0.524 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.988 2.900 1.367 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.475 1.617 1.166 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 2 26 ATOM 26 C LIG 1 0.007 1.467 -1.257 0.00 0.00 +0.032 C ATOM 27 C LIG 1 1.099 1.200 -2.287 0.00 0.00 +0.014 C ATOM 28 C LIG 1 0.223 2.796 -0.532 0.00 0.00 +0.014 C ENDBRANCH 2 26 BRANCH 1 29 ATOM 29 C LIG 1 2.145 -0.062 0.637 0.00 0.00 +0.239 C BRANCH 29 36 ATOM 30 C LIG 1 9.408 -0.060 0.979 0.00 0.00 +0.109 C ATOM 31 C LIG 1 8.646 -0.268 -0.305 0.00 0.00 +0.213 C ATOM 32 N LIG 1 7.280 -0.473 -0.204 0.00 0.00 -0.299 N ATOM 33 C LIG 1 6.529 -0.771 -1.428 0.00 0.00 +0.126 C ATOM 34 C LIG 1 5.213 -1.509 -1.155 0.00 0.00 +0.127 C ATOM 35 N LIG 1 4.364 -0.802 -0.188 0.00 0.00 -0.297 N ATOM 36 C LIG 1 2.977 -0.897 -0.320 0.00 0.00 +0.237 C ATOM 37 O LIG 1 2.473 -1.586 -1.208 0.00 0.00 -0.274 OA ATOM 38 C LIG 1 5.055 -0.020 0.844 0.00 0.00 +0.127 C ATOM 39 C LIG 1 6.520 -0.439 1.048 0.00 0.00 +0.126 C ATOM 40 O LIG 1 9.231 -0.245 -1.388 0.00 0.00 -0.276 OA ENDBRANCH 29 36 ENDBRANCH 1 29 TORSDOF 5