REMARK Name = BDB052614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.892 -0.135 -0.485 0.00 0.00 +0.216 A ATOM 2 N LIG 1 -0.463 0.268 0.724 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 0.853 0.050 1.062 0.00 0.00 +0.168 A ATOM 4 C LIG 1 1.764 -0.559 0.177 0.00 0.00 +0.060 A ATOM 5 C LIG 1 1.248 -0.968 -1.067 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.083 -0.757 -1.408 0.00 0.00 +0.069 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.254 0.494 2.457 0.00 0.00 +0.436 C ATOM 8 F LIG 1 0.192 0.813 3.258 0.00 0.00 -0.164 F ATOM 9 F LIG 1 2.044 1.610 2.457 0.00 0.00 -0.164 F ATOM 10 F LIG 1 1.949 -0.448 3.161 0.00 0.00 -0.164 F ENDBRANCH 3 7 BRANCH 4 11 ATOM 11 N LIG 1 3.122 -0.825 0.385 0.00 0.00 -0.327 N ATOM 12 C LIG 1 3.372 -2.154 0.954 0.00 0.00 +0.129 C BRANCH 11 13 ATOM 13 C LIG 1 3.987 0.262 0.864 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 5.373 0.149 0.261 0.00 0.00 -0.030 A ATOM 15 C LIG 1 6.508 0.083 1.083 0.00 0.00 +0.006 A ATOM 16 C LIG 1 7.786 -0.008 0.524 0.00 0.00 +0.015 A ATOM 17 C LIG 1 7.946 -0.030 -0.867 0.00 0.00 +0.059 A ATOM 18 C LIG 1 6.819 0.042 -1.693 0.00 0.00 +0.015 A ATOM 19 C LIG 1 5.543 0.133 -1.133 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 9.281 -0.126 -1.505 0.00 0.00 +0.337 C ATOM 21 O LIG 1 9.500 -0.151 -2.702 0.00 0.00 -0.245 OA BRANCH 20 22 ATOM 22 O LIG 1 10.284 -0.187 -0.611 0.00 0.00 -0.477 OA ATOM 23 H LIG 1 11.088 -0.244 -1.169 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 24 ATOM 24 O LIG 1 -2.203 0.066 -0.852 0.00 0.00 -0.471 OA BRANCH 24 25 ATOM 25 C LIG 1 -2.993 0.672 0.173 0.00 0.00 +0.272 C BRANCH 25 27 ATOM 26 C LIG 1 -5.066 1.876 -0.795 0.00 0.00 +0.147 A ATOM 27 C LIG 1 -4.406 0.779 -0.281 0.00 0.00 +0.060 A ATOM 28 C LIG 1 -5.390 -0.252 -0.301 0.00 0.00 +0.123 A ATOM 29 N LIG 1 -6.559 0.205 -0.770 0.00 0.00 -0.078 NA ATOM 30 O LIG 1 -6.352 1.533 -1.079 0.00 0.00 -0.358 OA BRANCH 28 31 ATOM 31 C LIG 1 -5.242 -1.639 0.110 0.00 0.00 +0.041 A ATOM 32 C LIG 1 -4.846 -2.623 -0.811 0.00 0.00 +0.052 A ATOM 33 CL LIG 1 -4.494 -2.258 -2.467 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 -4.706 -3.958 -0.411 0.00 0.00 +0.021 A ATOM 35 C LIG 1 -4.956 -4.326 0.909 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -5.342 -3.358 1.835 0.00 0.00 +0.021 A ATOM 37 C LIG 1 -5.483 -2.022 1.441 0.00 0.00 +0.052 A ATOM 38 CL LIG 1 -5.941 -0.884 2.663 0.00 0.00 -0.083 Cl ENDBRANCH 28 31 BRANCH 26 40 ATOM 39 C LIG 1 -4.840 3.605 -2.574 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -4.672 3.285 -1.088 0.00 0.00 +0.052 C ATOM 41 C LIG 1 -5.463 4.266 -0.225 0.00 0.00 +0.015 C ENDBRANCH 26 40 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11