REMARK Name = BDB019221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.970 -0.716 -0.259 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -1.831 -1.954 -1.074 0.00 0.00 +0.136 C ATOM 3 C LIG 1 -2.432 -3.170 -0.411 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.407 -3.720 -1.248 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.126 -4.847 -0.910 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.843 -5.432 0.325 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.869 -4.891 1.183 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.706 -6.842 0.809 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.530 -2.969 -2.408 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.174 -3.153 -3.163 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.155 -3.746 0.818 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.652 -1.890 -2.410 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.567 -1.047 -3.291 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.309 -2.039 -1.328 0.00 0.00 +0.082 C ATOM 15 C LIG 1 0.036 -0.580 -1.635 0.00 0.00 +0.135 C ATOM 16 N LIG 1 1.306 -0.130 -1.120 0.00 0.00 -0.262 N ATOM 17 C LIG 1 1.234 0.728 -0.076 0.00 0.00 +0.049 A ATOM 18 C LIG 1 2.527 1.045 0.196 0.00 0.00 +0.023 A ATOM 19 C LIG 1 3.331 0.326 -0.783 0.00 0.00 +0.094 A ATOM 20 C LIG 1 4.726 0.444 -0.781 0.00 0.00 +0.043 A ATOM 21 C LIG 1 5.218 1.310 0.228 0.00 0.00 +0.042 A ATOM 22 C LIG 1 4.391 1.989 1.207 0.00 0.00 -0.038 A ATOM 23 C LIG 1 5.017 2.847 2.282 0.00 0.00 +0.044 C ATOM 24 C LIG 1 2.976 1.886 1.204 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -0.159 0.959 0.336 0.00 0.00 +0.076 C ATOM 26 N LIG 1 2.521 -0.382 -1.603 0.00 0.00 -0.171 NA ATOM 27 C LIG 1 -0.983 0.247 -0.792 0.00 0.00 +0.089 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 0.152 -3.081 -2.334 0.00 0.00 -0.003 A ATOM 29 C LIG 1 0.554 -4.345 -1.869 0.00 0.00 +0.145 A ATOM 30 F LIG 1 0.530 -4.591 -0.549 0.00 0.00 -0.204 F ATOM 31 C LIG 1 0.971 -5.347 -2.745 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 1.446 -6.892 -2.150 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 0.997 -5.105 -4.115 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.603 -3.859 -4.600 0.00 0.00 +0.002 A ATOM 35 C LIG 1 0.182 -2.856 -3.719 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 21 36 ATOM 36 C LIG 1 6.691 1.494 0.219 0.00 0.00 +0.244 C ATOM 37 N LIG 1 7.111 2.791 0.020 0.00 0.00 -0.314 N ATOM 38 H LIG 1 6.426 3.479 -0.267 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 8.507 3.094 -0.163 0.00 0.00 +0.128 C ATOM 40 O LIG 1 7.435 0.529 0.328 0.00 0.00 -0.270 OA ENDBRANCH 21 36 BRANCH 1 41 ATOM 41 C LIG 1 -3.329 -0.171 -0.168 0.00 0.00 +0.121 C BRANCH 41 44 ATOM 42 C LIG 1 -3.716 3.219 1.566 0.00 0.00 +0.121 A ATOM 43 C LIG 1 -3.625 2.234 0.577 0.00 0.00 +0.050 A ATOM 44 C LIG 1 -3.450 0.883 0.911 0.00 0.00 -0.030 A ATOM 45 C LIG 1 -3.366 0.527 2.263 0.00 0.00 +0.005 A ATOM 46 C LIG 1 -3.455 1.504 3.253 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -3.629 2.847 2.906 0.00 0.00 +0.045 A BRANCH 42 48 ATOM 48 O LIG 1 -3.869 4.488 1.084 0.00 0.00 -0.492 OA BRANCH 48 50 ATOM 49 C LIG 1 -2.793 6.158 2.475 0.00 0.00 +0.048 C ATOM 50 C LIG 1 -4.104 5.552 2.004 0.00 0.00 +0.225 C ENDBRANCH 48 50 ENDBRANCH 42 48 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 6