REMARK Name = BDB018067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.915 0.206 -0.528 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.358 -0.537 -1.582 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.855 -1.455 -2.217 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 -0.065 -0.077 -1.799 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -1.089 -0.911 -1.023 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.168 0.134 -0.637 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.903 -0.206 0.644 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.271 -0.322 0.379 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.197 -0.633 1.353 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.714 -0.840 2.644 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.343 -0.736 2.934 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -5.817 -1.231 3.907 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.527 -0.085 -0.962 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.434 -0.104 -1.405 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.424 -0.418 1.928 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.489 1.450 -0.694 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -3.360 0.192 -1.665 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -3.308 0.443 -2.861 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.103 1.276 -1.101 0.00 0.00 +0.088 C ATOM 20 C LIG 1 0.958 1.155 -0.006 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.573 -2.193 -1.676 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -1.885 -3.297 -0.866 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -1.731 -3.192 0.464 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -2.348 -4.495 -1.412 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -2.728 -5.832 -0.396 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -2.511 -4.614 -2.789 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.211 -3.529 -3.612 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.747 -2.330 -3.061 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 32 ATOM 29 C LIG 1 5.751 -0.341 1.242 0.00 0.00 +0.048 A ATOM 30 C LIG 1 4.822 0.515 1.847 0.00 0.00 +0.069 A ATOM 31 C LIG 1 3.558 0.686 1.234 0.00 0.00 +0.036 A ATOM 32 C LIG 1 3.199 0.014 0.053 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.150 -0.836 -0.519 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.412 -1.011 0.061 0.00 0.00 +0.015 A BRANCH 29 38 ATOM 35 N LIG 1 7.617 -1.789 1.790 0.00 0.00 -0.325 N ATOM 36 H LIG 1 8.498 -1.930 2.270 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 7.051 -2.603 1.599 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 7.109 -0.522 1.807 0.00 0.00 +0.242 C ATOM 39 O LIG 1 7.733 0.418 2.275 0.00 0.00 -0.270 OA ENDBRANCH 29 38 BRANCH 30 40 ATOM 40 C LIG 1 5.125 1.244 3.135 0.00 0.00 +0.418 C ATOM 41 F LIG 1 5.692 0.456 4.089 0.00 0.00 -0.166 F ATOM 42 F LIG 1 5.918 2.333 2.972 0.00 0.00 -0.166 F ATOM 43 F LIG 1 3.985 1.725 3.723 0.00 0.00 -0.166 F ENDBRANCH 30 40 ENDBRANCH 1 32 BRANCH 16 44 ATOM 44 C LIG 1 -1.827 2.477 0.271 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -1.396 3.825 -0.233 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -2.084 4.456 -1.419 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -2.284 5.031 -0.045 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 16 44 TORSDOF 6