REMARK Name = BDB019309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.793 0.952 -0.710 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.883 -0.130 0.299 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -2.496 0.237 1.635 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.672 -0.495 1.823 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -4.450 -0.381 2.957 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.013 0.508 3.938 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.832 1.252 3.773 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.938 0.701 5.378 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.916 -1.312 0.731 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -4.705 -1.931 0.617 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.062 1.119 2.613 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.928 -1.179 -0.239 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -2.916 -1.770 -1.309 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.450 -0.716 0.414 0.00 0.00 +0.068 C ATOM 15 C LIG 1 0.189 -0.306 -0.928 0.00 0.00 +0.082 C ATOM 16 C LIG 1 1.683 -0.288 -0.883 0.00 0.00 +0.116 A ATOM 17 N LIG 1 2.481 -1.334 -0.830 0.00 0.00 -0.232 NA ATOM 18 C LIG 1 3.756 -0.828 -0.788 0.00 0.00 +0.090 A ATOM 19 C LIG 1 3.743 0.563 -0.824 0.00 0.00 +0.069 A ATOM 20 C LIG 1 4.910 1.333 -0.798 0.00 0.00 +0.029 A ATOM 21 C LIG 1 6.122 0.635 -0.731 0.00 0.00 +0.015 A ATOM 22 C LIG 1 6.165 -0.768 -0.700 0.00 0.00 +0.039 A ATOM 23 C LIG 1 4.977 -1.514 -0.717 0.00 0.00 +0.043 A ATOM 24 N LIG 1 2.410 0.877 -0.883 0.00 0.00 -0.327 N ATOM 25 C LIG 1 1.828 2.199 -0.970 0.00 0.00 +0.125 C ATOM 26 C LIG 1 0.377 2.215 -0.499 0.00 0.00 +0.041 C ATOM 27 C LIG 1 -0.420 1.090 -1.185 0.00 0.00 +0.071 C ENDROOT BRANCH 14 28 ATOM 28 C LIG 1 -0.351 -2.173 0.836 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.275 -2.484 2.204 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.278 -1.485 3.101 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.199 -3.805 2.647 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.117 -4.162 4.330 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.195 -4.849 1.727 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.269 -4.563 0.365 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.346 -3.238 -0.077 0.00 0.00 +0.007 A ENDBRANCH 14 28 BRANCH 22 36 ATOM 36 C LIG 1 7.499 -1.423 -0.630 0.00 0.00 +0.242 C ATOM 37 O LIG 1 8.499 -0.809 -0.280 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 7.585 -2.734 -1.009 0.00 0.00 -0.325 N ATOM 39 H LIG 1 8.519 -3.121 -1.060 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 6.859 -3.201 -1.533 0.00 0.00 +0.145 HD ENDBRANCH 22 36 BRANCH 1 41 ATOM 41 C LIG 1 -2.674 2.102 -0.626 0.00 0.00 +0.089 C BRANCH 41 43 ATOM 42 C LIG 1 -3.466 1.947 -3.043 0.00 0.00 +0.008 C ATOM 43 C LIG 1 -2.854 2.848 -1.967 0.00 0.00 -0.003 C ATOM 44 C LIG 1 -3.739 4.080 -1.759 0.00 0.00 +0.008 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 4