REMARK Name = BDB051927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.968 4.744 3.237 0.00 0.00 +0.035 C ATOM 2 C LIG 1 5.495 3.601 4.065 0.00 0.00 +0.090 C ATOM 3 N LIG 1 5.808 3.846 5.476 0.00 0.00 -0.306 NA ATOM 4 H LIG 1 5.912 2.948 5.939 0.00 0.00 +0.123 HD ATOM 5 C LIG 1 7.085 4.495 5.337 0.00 0.00 +0.059 C ATOM 6 C LIG 1 7.869 3.611 4.373 0.00 0.00 +0.021 C ATOM 7 C LIG 1 6.751 5.830 4.698 0.00 0.00 +0.055 C ATOM 8 C LIG 1 6.796 3.083 3.427 0.00 0.00 +0.025 C ATOM 9 C LIG 1 5.759 5.868 3.461 0.00 0.00 -0.029 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 6.015 7.192 2.773 0.00 0.00 -0.021 A ATOM 11 C LIG 1 5.752 7.404 1.433 0.00 0.00 +0.008 A ATOM 12 C LIG 1 6.268 8.545 0.788 0.00 0.00 +0.004 A ATOM 13 C LIG 1 6.987 9.550 1.455 0.00 0.00 -0.047 A ATOM 14 C LIG 1 7.378 9.294 2.754 0.00 0.00 +0.004 A ATOM 15 C LIG 1 6.843 8.184 3.401 0.00 0.00 +0.008 A BRANCH 13 16 ATOM 16 C LIG 1 7.280 10.917 0.896 0.00 0.00 +0.038 C BRANCH 16 17 ATOM 17 C LIG 1 6.715 11.247 -0.486 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 5.199 11.088 -0.699 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 O LIG 1 4.878 11.515 -2.034 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 4.548 12.834 -2.208 0.00 0.00 +0.177 A ATOM 21 C LIG 1 4.210 13.272 -3.501 0.00 0.00 +0.120 A ATOM 22 CL LIG 1 4.306 12.222 -4.877 0.00 0.00 -0.077 Cl ATOM 23 C LIG 1 3.818 14.603 -3.702 0.00 0.00 +0.145 A ATOM 24 F LIG 1 3.532 15.062 -4.931 0.00 0.00 -0.204 F ATOM 25 C LIG 1 3.736 15.500 -2.640 0.00 0.00 +0.043 A ATOM 26 C LIG 1 4.106 15.082 -1.374 0.00 0.00 +0.045 A ATOM 27 C LIG 1 4.535 13.780 -1.176 0.00 0.00 +0.166 A ATOM 28 F LIG 1 4.983 13.506 0.056 0.00 0.00 -0.202 F ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 1 30 ATOM 29 O LIG 1 2.969 5.121 1.761 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 3.713 4.208 2.348 0.00 0.00 +0.245 C ATOM 31 N LIG 1 3.261 2.775 2.270 0.00 0.00 -0.290 N BRANCH 31 32 ATOM 32 C LIG 1 3.956 1.532 2.772 0.00 0.00 +0.077 C ATOM 33 C LIG 1 3.149 0.361 3.379 0.00 0.00 +0.024 C ATOM 34 C LIG 1 4.125 1.052 4.226 0.00 0.00 +0.024 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 1.953 2.390 1.609 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 C LIG 1 1.740 2.698 0.139 0.00 0.00 -0.010 A ATOM 37 C LIG 1 0.581 3.359 -0.317 0.00 0.00 +0.064 A ATOM 38 CL LIG 1 -0.866 3.350 0.654 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 0.527 3.863 -1.625 0.00 0.00 +0.060 A ATOM 40 CL LIG 1 -0.731 4.925 -2.156 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 1.517 3.517 -2.542 0.00 0.00 +0.021 A ATOM 42 C LIG 1 2.513 2.615 -2.170 0.00 0.00 +0.002 A ATOM 43 C LIG 1 2.638 2.224 -0.832 0.00 0.00 +0.007 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 30 TORSDOF 10