REMARK Name = BDB064329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.132 0.623 1.909 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.502 1.540 0.841 0.00 0.00 +0.061 C ATOM 3 C LIG 1 -1.824 0.795 0.497 0.00 0.00 +0.037 C ATOM 4 C LIG 1 -2.459 1.254 -0.785 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.607 1.994 -0.481 0.00 0.00 +0.032 A ATOM 6 C LIG 1 -4.349 2.602 -1.476 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.952 2.411 -2.800 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.818 1.647 -3.114 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -4.863 3.133 -4.071 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.823 2.143 0.910 0.00 0.00 -0.343 N ATOM 11 H LIG 1 -4.811 2.101 1.147 0.00 0.00 +0.146 HD ATOM 12 C LIG 1 -2.056 1.065 -2.099 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.993 1.070 1.491 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -1.319 -0.668 0.505 0.00 0.00 +0.068 C ATOM 15 N LIG 1 -0.506 -0.715 1.730 0.00 0.00 -0.301 NA ATOM 16 H LIG 1 0.176 -1.472 1.750 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 17 ATOM 17 C LIG 1 -0.577 3.021 1.163 0.00 0.00 -0.003 A ATOM 18 C LIG 1 -0.399 3.951 0.125 0.00 0.00 +0.162 A ATOM 19 F LIG 1 -0.132 3.519 -1.118 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -0.474 5.321 0.359 0.00 0.00 +0.159 A ATOM 21 F LIG 1 -0.293 6.186 -0.649 0.00 0.00 -0.202 F ATOM 22 C LIG 1 -0.725 5.806 1.634 0.00 0.00 +0.041 A ATOM 23 C LIG 1 -0.902 4.905 2.682 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -0.829 3.525 2.449 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 27 ATOM 25 N LIG 1 2.099 -0.246 0.733 0.00 0.00 -0.281 N ATOM 26 H LIG 1 1.396 -0.727 0.183 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 1.667 0.553 1.773 0.00 0.00 +0.235 C ATOM 28 O LIG 1 2.389 1.189 2.536 0.00 0.00 -0.274 OA BRANCH 25 30 ATOM 29 C LIG 1 3.568 -1.421 -0.759 0.00 0.00 +0.142 A ATOM 30 C LIG 1 3.418 -0.515 0.314 0.00 0.00 +0.076 A ATOM 31 C LIG 1 4.547 0.070 0.893 0.00 0.00 +0.028 A ATOM 32 C LIG 1 5.824 -0.248 0.422 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.972 -1.167 -0.621 0.00 0.00 +0.062 A ATOM 34 C LIG 1 4.846 -1.741 -1.223 0.00 0.00 +0.062 A BRANCH 29 36 ATOM 35 C LIG 1 2.503 -2.801 -2.390 0.00 0.00 +0.277 C ATOM 36 O LIG 1 2.394 -1.931 -1.267 0.00 0.00 -0.493 OA ENDBRANCH 29 36 BRANCH 33 37 ATOM 37 C LIG 1 7.307 -1.534 -1.147 0.00 0.00 +0.337 C ATOM 38 O LIG 1 7.515 -1.744 -2.329 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 8.246 -1.667 -0.187 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.911 -1.633 0.728 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 33 37 ENDBRANCH 25 30 ENDBRANCH 1 27 BRANCH 14 41 ATOM 41 C LIG 1 -2.400 -1.766 0.487 0.00 0.00 +0.025 C BRANCH 41 42 ATOM 42 C LIG 1 -1.987 -3.155 -0.084 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -3.166 -4.126 0.130 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -0.748 -3.739 0.611 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -1.716 -3.058 -1.597 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 14 41 TORSDOF 8