REMARK Name = BDB019289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.903 -0.388 -1.075 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.800 -1.091 -0.570 0.00 0.00 +0.043 A ATOM 3 C LIG 1 2.523 -0.546 -0.751 0.00 0.00 +0.090 A ATOM 4 N LIG 1 1.302 -1.046 -0.371 0.00 0.00 -0.232 NA ATOM 5 C LIG 1 0.412 -0.160 -0.764 0.00 0.00 +0.116 A ATOM 6 C LIG 1 -1.073 -0.238 -0.601 0.00 0.00 +0.082 C ATOM 7 C LIG 1 -1.503 -0.508 0.849 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -2.963 -0.009 0.839 0.00 0.00 +0.134 C ATOM 9 C LIG 1 -3.539 0.186 2.225 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -4.619 -0.682 2.405 0.00 0.00 +0.040 A ATOM 11 C LIG 1 -5.332 -0.745 3.583 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -4.932 0.109 4.612 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -3.854 0.997 4.448 0.00 0.00 +0.020 A ATOM 14 CL LIG 1 -5.780 0.081 6.111 0.00 0.00 -0.083 Cl ATOM 15 N LIG 1 -4.853 -1.410 1.247 0.00 0.00 -0.283 N ATOM 16 H LIG 1 -5.604 -2.068 1.104 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -3.147 1.042 3.242 0.00 0.00 +0.009 A ATOM 18 N LIG 1 -2.894 1.260 0.053 0.00 0.00 -0.281 NA ATOM 19 C LIG 1 -3.967 -1.056 0.233 0.00 0.00 +0.243 C ATOM 20 O LIG 1 -4.024 -1.462 -0.917 0.00 0.00 -0.273 OA ATOM 21 C LIG 1 -1.834 1.069 -0.968 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -0.918 2.308 -0.978 0.00 0.00 +0.041 C ATOM 23 C LIG 1 0.312 2.067 -1.844 0.00 0.00 +0.125 C ATOM 24 N LIG 1 1.029 0.903 -1.375 0.00 0.00 -0.327 N ATOM 25 C LIG 1 2.380 0.679 -1.400 0.00 0.00 +0.069 A ATOM 26 C LIG 1 3.466 1.406 -1.899 0.00 0.00 +0.029 A ATOM 27 C LIG 1 4.737 0.846 -1.722 0.00 0.00 +0.015 A ENDROOT BRANCH 7 28 ATOM 28 C LIG 1 -1.262 -1.890 1.440 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.378 -3.085 0.716 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.745 -3.054 -0.572 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.143 -4.324 1.319 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.308 -5.784 0.418 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.785 -4.395 2.662 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.663 -3.223 3.403 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.899 -1.985 2.798 0.00 0.00 +0.007 A ENDBRANCH 7 28 BRANCH 1 37 ATOM 36 O LIG 1 6.519 -1.571 0.157 0.00 0.00 -0.270 OA ATOM 37 C LIG 1 6.253 -0.974 -0.879 0.00 0.00 +0.244 C ATOM 38 N LIG 1 7.129 -0.819 -1.937 0.00 0.00 -0.308 N ATOM 39 H LIG 1 6.769 -0.479 -2.820 0.00 0.00 +0.149 HD BRANCH 38 40 ATOM 40 C LIG 1 8.448 -1.368 -1.916 0.00 0.00 +0.073 C ATOM 41 C LIG 1 9.384 -1.165 -3.075 0.00 0.00 +0.024 C ATOM 42 C LIG 1 9.642 -0.465 -1.774 0.00 0.00 +0.024 C ENDBRANCH 38 40 ENDBRANCH 1 37 BRANCH 18 43 ATOM 43 C LIG 1 -4.186 1.695 -0.490 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -4.136 3.134 -0.912 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -5.314 3.729 -1.644 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -4.015 3.521 -2.366 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 18 43 TORSDOF 5