REMARK Name = BDB045152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.142 0.558 1.374 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -0.836 -0.201 0.718 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.499 -1.409 0.102 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.826 -1.855 0.111 0.00 0.00 +0.049 A ATOM 5 C LIG 1 1.812 -1.107 0.755 0.00 0.00 +0.122 A ATOM 6 C LIG 1 1.463 0.092 1.388 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.149 3.050 1.674 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -0.211 1.808 2.060 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -0.358 4.145 2.539 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -0.906 4.025 3.622 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -0.169 5.362 2.005 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -0.551 5.965 2.676 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 1.014 3.387 0.483 0.00 0.00 +0.042 C BRANCH 13 14 ATOM 14 C LIG 1 0.302 3.309 -0.875 0.00 0.00 +0.005 C BRANCH 14 16 ATOM 15 C LIG 1 -1.506 4.184 -2.397 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -0.884 4.266 -1.011 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 17 ATOM 17 O LIG 1 -2.141 0.217 0.754 0.00 0.00 -0.487 OA BRANCH 17 18 ATOM 18 C LIG 1 -2.654 0.547 -0.543 0.00 0.00 +0.264 C BRANCH 18 19 ATOM 19 C LIG 1 -3.703 -0.447 -0.987 0.00 0.00 -0.010 A ATOM 20 C LIG 1 -3.787 -0.831 -2.332 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -4.771 -1.729 -2.754 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -5.692 -2.261 -1.840 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -5.621 -1.859 -0.499 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -4.638 -0.961 -0.078 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -6.769 -3.212 -2.301 0.00 0.00 +0.417 C ATOM 26 F LIG 1 -7.155 -4.093 -1.336 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -6.389 -3.973 -3.366 0.00 0.00 -0.166 F ATOM 28 F LIG 1 -7.901 -2.564 -2.691 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 2 17 BRANCH 5 29 ATOM 29 O LIG 1 3.138 -1.428 0.844 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 3.545 -2.677 0.288 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 C LIG 1 5.033 -2.822 0.503 0.00 0.00 -0.009 A ATOM 32 C LIG 1 5.545 -3.836 1.326 0.00 0.00 +0.028 A ATOM 33 C LIG 1 6.926 -3.966 1.522 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 7.473 -5.244 2.548 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 7.806 -3.078 0.895 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 9.520 -3.179 1.090 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 7.303 -2.064 0.077 0.00 0.00 +0.022 A ATOM 38 C LIG 1 5.926 -1.937 -0.118 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 13