REMARK Name = BDB019235 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.763 1.641 -0.318 0.00 0.00 -0.277 NA ATOM 2 C LIG 1 -1.298 0.247 -0.289 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.413 0.034 0.710 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.533 -0.480 0.051 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.709 -0.778 0.706 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.745 -0.541 2.081 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.630 -0.024 2.763 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.188 -0.881 2.958 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.280 -0.611 -1.306 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.940 -0.928 -2.000 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.449 0.269 2.075 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -1.999 -0.172 -1.629 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.538 -0.124 -2.760 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.041 -0.609 0.007 0.00 0.00 +0.068 C ATOM 15 C LIG 1 1.014 0.067 -0.883 0.00 0.00 +0.082 C ATOM 16 C LIG 1 2.422 -0.215 -0.471 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.994 -1.397 -0.378 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 4.290 -1.157 0.004 0.00 0.00 +0.090 A ATOM 19 C LIG 1 4.523 0.209 0.149 0.00 0.00 +0.069 A ATOM 20 C LIG 1 5.765 0.734 0.525 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.792 -0.185 0.769 0.00 0.00 +0.017 A ATOM 22 C LIG 1 6.569 -1.564 0.642 0.00 0.00 +0.061 A ATOM 23 C LIG 1 5.325 -2.069 0.244 0.00 0.00 +0.044 A ATOM 24 N LIG 1 3.318 0.780 -0.168 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.987 2.188 -0.204 0.00 0.00 +0.125 C ATOM 26 C LIG 1 1.512 2.399 0.108 0.00 0.00 +0.041 C ATOM 27 C LIG 1 0.624 1.564 -0.830 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.210 -2.115 -0.128 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.491 -2.876 1.019 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.590 -2.255 2.207 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.671 -4.258 0.952 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.026 -5.167 2.371 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.570 -4.914 -0.272 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.287 -4.180 -1.423 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.109 -2.794 -1.353 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.661 -2.526 0.900 0.00 0.00 +0.337 C ATOM 37 O LIG 1 7.929 -3.453 0.158 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 8.301 -2.279 2.062 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.864 -1.614 2.627 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 22 36 BRANCH 1 40 ATOM 40 C LIG 1 -1.556 2.654 -1.023 0.00 0.00 +0.113 C BRANCH 40 43 ATOM 41 C LIG 1 -5.223 3.395 0.161 0.00 0.00 +0.038 C ATOM 42 C LIG 1 -4.083 3.029 -0.755 0.00 0.00 -0.078 C ATOM 43 C LIG 1 -2.817 3.007 -0.290 0.00 0.00 -0.013 C ATOM 44 C LIG 1 -4.504 2.700 -2.159 0.00 0.00 +0.038 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 5