REMARK Name = BDB005205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.775 -0.937 0.895 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.381 0.026 1.006 0.00 0.00 +0.152 C ATOM 3 C LIG 1 0.179 0.969 -0.198 0.00 0.00 +0.069 C ATOM 4 C LIG 1 -1.361 1.179 -0.174 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -1.995 1.322 -1.553 0.00 0.00 -0.009 A ATOM 6 C LIG 1 -2.670 2.542 -1.632 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -3.349 2.955 -2.759 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.346 2.091 -3.852 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -2.678 0.856 -3.799 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -4.171 2.544 -5.293 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -2.529 3.240 -0.449 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -2.889 4.164 -0.258 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -1.996 0.463 -2.641 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -1.741 2.552 0.463 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -1.411 2.991 1.551 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.941 -0.065 0.598 0.00 0.00 +0.078 C ENDROOT BRANCH 3 17 ATOM 17 C LIG 1 1.028 2.229 -0.319 0.00 0.00 -0.004 A ATOM 18 C LIG 1 1.754 2.789 0.743 0.00 0.00 +0.145 A ATOM 19 F LIG 1 1.744 2.196 1.944 0.00 0.00 -0.204 F ATOM 20 C LIG 1 2.510 3.952 0.571 0.00 0.00 +0.076 A ATOM 21 CL LIG 1 3.404 4.619 1.883 0.00 0.00 -0.081 Cl ATOM 22 C LIG 1 2.559 4.579 -0.671 0.00 0.00 +0.023 A ATOM 23 C LIG 1 1.853 4.037 -1.743 0.00 0.00 +0.002 A ATOM 24 C LIG 1 1.099 2.874 -1.569 0.00 0.00 +0.007 A ENDBRANCH 3 17 BRANCH 2 25 ATOM 25 C LIG 1 1.735 -0.709 1.173 0.00 0.00 +0.231 C ATOM 26 N LIG 1 2.656 -0.582 0.150 0.00 0.00 -0.311 N ATOM 27 H LIG 1 2.495 0.099 -0.579 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 1.967 -1.426 2.147 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 3.963 -1.262 0.208 0.00 0.00 +0.078 C ATOM 30 C LIG 1 4.827 -1.084 -1.058 0.00 0.00 +0.057 C ATOM 31 C LIG 1 5.188 -2.593 -0.974 0.00 0.00 +0.067 C ATOM 32 C LIG 1 6.503 -2.892 -0.265 0.00 0.00 +0.041 C ATOM 33 C LIG 1 3.914 -2.773 -0.105 0.00 0.00 +0.057 C BRANCH 31 34 ATOM 34 O LIG 1 5.158 -3.280 -2.243 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 5.171 -4.228 -2.020 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 26 29 ENDBRANCH 2 25 BRANCH 1 37 ATOM 36 C LIG 1 -1.643 -3.030 -0.263 0.00 0.00 +0.020 C ATOM 37 C LIG 1 -0.520 -2.014 -0.083 0.00 0.00 +0.082 C ENDBRANCH 1 37 BRANCH 16 38 ATOM 38 C LIG 1 -2.704 0.308 1.905 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -3.447 -0.791 2.720 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -4.235 -0.077 3.844 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.481 -1.776 3.395 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.457 -1.554 1.851 0.00 0.00 +0.010 C ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 7