REMARK Name = BDB019259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.242 0.437 -0.750 0.00 0.00 -0.029 A ATOM 2 C LIG 1 5.242 1.186 0.453 0.00 0.00 +0.064 A ATOM 3 C LIG 1 4.092 1.272 1.264 0.00 0.00 +0.045 A ATOM 4 C LIG 1 2.936 0.589 0.876 0.00 0.00 +0.090 A ATOM 5 N LIG 1 1.716 0.516 1.501 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 0.971 -0.256 0.739 0.00 0.00 +0.116 A ATOM 7 C LIG 1 -0.455 -0.638 0.977 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -1.437 0.527 0.741 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -2.779 -0.209 0.485 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.723 0.552 -0.425 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.915 0.814 0.257 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.966 1.502 -0.312 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -5.797 1.944 -1.624 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.606 1.695 -2.329 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -7.070 2.808 -2.396 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.868 0.286 1.537 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -5.605 0.330 2.225 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -3.556 0.993 -1.729 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -2.409 -1.575 0.057 0.00 0.00 -0.281 NA ATOM 20 C LIG 1 -3.655 -0.350 1.786 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -3.368 -0.919 2.829 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.959 -1.716 -0.006 0.00 0.00 +0.071 C ATOM 23 C LIG 1 -0.367 -1.550 -1.418 0.00 0.00 +0.041 C ATOM 24 C LIG 1 1.157 -1.586 -1.361 0.00 0.00 +0.125 C ATOM 25 N LIG 1 1.682 -0.688 -0.354 0.00 0.00 -0.327 N ATOM 26 C LIG 1 2.945 -0.160 -0.293 0.00 0.00 +0.069 A ATOM 27 C LIG 1 4.071 -0.266 -1.118 0.00 0.00 +0.032 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -1.471 1.652 1.762 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -1.778 2.954 1.335 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -2.020 3.173 0.032 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -1.837 4.021 2.233 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -2.226 5.607 1.685 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -1.587 3.807 3.585 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.280 2.523 4.031 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.223 1.455 3.129 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 1 37 ATOM 36 C LIG 1 6.142 0.514 -3.146 0.00 0.00 +0.012 C ATOM 37 C LIG 1 6.471 0.357 -1.654 0.00 0.00 +0.014 C ATOM 38 C LIG 1 7.230 -0.949 -1.411 0.00 0.00 +0.012 C ENDBRANCH 1 37 BRANCH 2 39 ATOM 39 C LIG 1 6.462 1.870 0.953 0.00 0.00 +0.337 C ATOM 40 O LIG 1 7.606 1.464 0.899 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 6.170 3.068 1.493 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 7.040 3.421 1.774 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 2 39 BRANCH 19 43 ATOM 43 C LIG 1 -3.276 -2.317 -0.831 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -3.048 -3.794 -0.668 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.213 -4.753 -0.665 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -3.454 -4.494 0.606 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 19 43 TORSDOF 6