REMARK Name = BDB022485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.356 -1.532 -0.642 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.580 -0.350 -0.591 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.309 -0.313 -1.169 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.227 -1.445 -1.806 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.544 -2.617 -1.843 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.823 -2.658 -1.279 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -6.676 -4.404 0.163 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -6.250 -3.008 0.136 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -5.384 -2.670 1.287 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.879 -2.558 0.951 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.653 -1.511 -0.072 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -4.725 -1.414 -1.100 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -5.597 -2.688 -1.153 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 1.577 -1.400 -2.395 0.00 0.00 +0.001 A ATOM 15 C LIG 1 1.832 -1.567 -3.771 0.00 0.00 +0.049 A ATOM 16 CL LIG 1 0.560 -1.796 -4.923 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 3.141 -1.531 -4.268 0.00 0.00 +0.021 A ATOM 18 C LIG 1 4.215 -1.312 -3.406 0.00 0.00 +0.014 A ATOM 19 C LIG 1 3.986 -1.113 -2.043 0.00 0.00 +0.037 A ATOM 20 C LIG 1 2.678 -1.174 -1.542 0.00 0.00 +0.023 A BRANCH 19 21 ATOM 21 C LIG 1 5.152 -0.863 -1.154 0.00 0.00 +0.244 C ATOM 22 N LIG 1 4.913 -0.066 -0.051 0.00 0.00 -0.308 N ATOM 23 H LIG 1 4.061 0.479 -0.034 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 6.249 -1.327 -1.439 0.00 0.00 -0.270 OA BRANCH 22 25 ATOM 25 C LIG 1 5.999 0.372 0.814 0.00 0.00 +0.073 C ATOM 26 C LIG 1 5.457 0.713 2.207 0.00 0.00 +0.022 C ATOM 27 C LIG 1 6.556 1.235 3.128 0.00 0.00 +0.002 C ATOM 28 C LIG 1 7.287 2.424 2.514 0.00 0.00 +0.000 C ATOM 29 C LIG 1 7.830 2.094 1.127 0.00 0.00 +0.002 C ATOM 30 C LIG 1 6.734 1.572 0.201 0.00 0.00 +0.022 C ENDBRANCH 22 25 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 31 ATOM 31 N LIG 1 -2.182 0.744 0.064 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.124 0.518 0.379 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.641 1.974 0.335 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.497 2.356 0.120 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.605 2.874 1.028 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.784 3.447 0.388 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.589 4.259 1.103 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -4.287 4.569 2.523 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -5.020 5.293 3.183 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -3.147 3.995 3.028 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -2.932 4.218 3.994 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -2.317 3.173 2.305 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -4.044 3.146 -1.055 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -5.057 3.898 -1.562 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.965 3.377 -1.839 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -4.409 1.851 -1.235 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7