REMARK Name = BDB064307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.591 0.771 0.910 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.678 1.519 0.421 0.00 0.00 +0.058 C ATOM 3 C LIG 1 -1.850 0.534 0.816 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -1.121 -0.836 0.513 0.00 0.00 +0.067 C ATOM 5 N LIG 1 0.256 -0.687 1.028 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.288 -0.945 2.015 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.104 0.624 -0.096 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -3.003 0.596 -1.502 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -1.808 0.489 -2.099 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.115 0.658 -2.342 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -5.382 0.740 -1.788 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -6.763 0.815 -2.808 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -5.535 0.753 -0.408 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.410 0.689 0.425 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 -0.835 2.986 0.809 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -0.048 3.624 1.782 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.248 4.974 2.120 0.00 0.00 -0.050 A ATOM 18 C LIG 1 0.635 5.636 3.137 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -1.230 5.709 1.452 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -2.006 5.103 0.470 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -1.807 3.759 0.151 0.00 0.00 +0.004 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.412 -0.192 -0.395 0.00 0.00 -0.281 N ATOM 23 H LIG 1 1.968 -1.032 -0.022 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 1.787 0.988 -0.048 0.00 0.00 +0.235 C ATOM 25 O LIG 1 2.135 2.115 -0.387 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 3.983 -1.725 -1.387 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.538 -0.396 -1.216 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.215 0.645 -1.856 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.323 0.378 -2.665 0.00 0.00 +0.017 A ATOM 30 C LIG 1 5.764 -0.937 -2.837 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.093 -1.987 -2.197 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 3.674 -4.037 -0.873 0.00 0.00 +0.277 C ATOM 33 O LIG 1 3.267 -2.684 -0.710 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 6.935 -1.269 -3.685 0.00 0.00 +0.337 C ATOM 35 O LIG 1 7.381 -2.386 -3.873 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 7.492 -0.188 -4.256 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 8.238 -0.550 -4.778 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -2.158 0.617 2.372 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -2.874 1.790 2.880 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -2.418 2.657 2.591 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -2.856 1.795 3.899 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -1.822 -2.096 1.075 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -1.474 -3.462 0.413 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -1.969 -3.502 -1.045 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -2.207 -4.569 1.199 0.00 0.00 +0.010 C ATOM 46 C LIG 1 0.029 -3.763 0.442 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11