REMARK Name = BDB029248 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.127 1.593 0.441 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.739 1.392 -0.765 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.825 0.569 -0.561 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.630 0.204 -1.708 0.00 0.00 +0.263 A ATOM 5 N LIG 1 4.165 0.765 -2.904 0.00 0.00 -0.302 N ATOM 6 C LIG 1 3.045 1.583 -2.948 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.895 0.461 -4.116 0.00 0.00 +0.153 C ATOM 8 O LIG 1 5.621 -0.515 -1.631 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.874 0.246 0.823 0.00 0.00 +0.017 A ATOM 10 N LIG 1 2.303 1.920 -1.933 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.808 0.905 1.415 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 4.805 -0.579 1.574 0.00 0.00 +0.023 A ATOM 13 C LIG 1 4.353 -1.590 2.430 0.00 0.00 +0.170 A ATOM 14 F LIG 1 3.041 -1.829 2.576 0.00 0.00 -0.202 F ATOM 15 C LIG 1 5.260 -2.366 3.144 0.00 0.00 +0.201 A ATOM 16 F LIG 1 4.819 -3.326 3.972 0.00 0.00 -0.199 F ATOM 17 C LIG 1 6.631 -2.154 3.026 0.00 0.00 +0.167 A ATOM 18 C LIG 1 7.102 -1.155 2.173 0.00 0.00 +0.081 A ATOM 19 C LIG 1 6.188 -0.369 1.448 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 8.553 -0.921 1.990 0.00 0.00 +0.245 C ATOM 21 O LIG 1 9.352 -1.826 1.802 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 8.959 0.386 2.034 0.00 0.00 -0.325 N ATOM 23 H LIG 1 8.371 1.121 2.401 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 9.960 0.538 2.025 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 7.487 -2.905 3.785 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 6.970 -3.602 4.230 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 0.959 2.427 0.654 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.558 1.430 -0.966 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.210 1.654 -1.605 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.331 1.681 0.379 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -1.083 1.378 1.303 0.00 0.00 -0.274 OA BRANCH 28 38 ATOM 32 C LIG 1 -3.881 -0.248 -1.431 0.00 0.00 +0.127 A ATOM 33 N LIG 1 -3.873 -0.462 -2.762 0.00 0.00 -0.203 NA ATOM 34 C LIG 1 -2.791 -0.080 -3.472 0.00 0.00 +0.235 A ATOM 35 F LIG 1 -2.828 -0.321 -4.793 0.00 0.00 -0.182 F ATOM 36 C LIG 1 -1.680 0.539 -2.926 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 -0.360 0.994 -3.941 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 -1.681 0.786 -1.554 0.00 0.00 +0.060 A ATOM 39 C LIG 1 -2.805 0.394 -0.818 0.00 0.00 +0.068 A BRANCH 32 42 ATOM 40 C LIG 1 -7.344 -1.005 -1.502 0.00 0.00 +0.029 C ATOM 41 C LIG 1 -6.241 0.014 -1.216 0.00 0.00 +0.086 C ATOM 42 N LIG 1 -5.009 -0.679 -0.753 0.00 0.00 -0.307 N ATOM 43 C LIG 1 -5.047 -1.088 0.673 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -3.828 -1.884 1.139 0.00 0.00 +0.029 C ATOM 45 C LIG 1 -5.390 0.104 1.603 0.00 0.00 +0.106 C ATOM 46 N LIG 1 -6.629 0.829 1.243 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 -7.827 0.142 1.705 0.00 0.00 +0.105 C ATOM 48 C LIG 1 -6.652 1.131 -0.204 0.00 0.00 +0.106 C ENDBRANCH 32 42 ENDBRANCH 28 38 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7