REMARK Name = BDB047709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.141 1.703 1.290 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.515 1.047 1.338 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -1.387 -0.294 0.863 0.00 0.00 -0.492 OA BRANCH 3 6 ATOM 4 C LIG 1 -4.890 -1.496 1.031 0.00 0.00 +0.126 A ATOM 5 C LIG 1 -3.800 -0.639 1.205 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -2.532 -1.037 0.778 0.00 0.00 +0.124 A ATOM 7 C LIG 1 -2.363 -2.304 0.211 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.447 -3.171 0.070 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -4.713 -2.767 0.488 0.00 0.00 +0.046 A BRANCH 4 10 ATOM 10 O LIG 1 -6.151 -1.167 1.440 0.00 0.00 -0.475 OA BRANCH 10 12 ATOM 11 C LIG 1 -8.194 -0.518 0.436 0.00 0.00 +0.067 C ATOM 12 C LIG 1 -6.765 -0.054 0.772 0.00 0.00 +0.200 C ATOM 13 C LIG 1 -6.877 1.091 1.793 0.00 0.00 +0.067 C BRANCH 12 14 ATOM 14 C LIG 1 -6.134 0.498 -0.534 0.00 0.00 +0.348 C ATOM 15 O LIG 1 -5.563 1.570 -0.672 0.00 0.00 -0.247 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.232 -0.345 -1.587 0.00 0.00 -0.478 OA ATOM 17 H LIG 1 -5.740 0.105 -2.304 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 4 10 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 0.384 1.819 -0.140 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 O LIG 1 1.693 2.389 -0.144 0.00 0.00 -0.490 OA BRANCH 19 20 ATOM 20 C LIG 1 2.784 1.563 -0.075 0.00 0.00 +0.139 A ATOM 21 C LIG 1 4.044 2.166 -0.243 0.00 0.00 +0.086 A ATOM 22 CL LIG 1 4.197 3.867 -0.527 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 5.218 1.410 -0.184 0.00 0.00 +0.070 A ATOM 24 C LIG 1 5.139 0.036 0.036 0.00 0.00 +0.130 A ATOM 25 C LIG 1 3.901 -0.572 0.234 0.00 0.00 +0.050 A ATOM 26 C LIG 1 2.727 0.186 0.173 0.00 0.00 +0.051 A BRANCH 24 27 ATOM 27 O LIG 1 6.254 -0.763 0.148 0.00 0.00 -0.456 OA BRANCH 27 28 ATOM 28 C LIG 1 7.207 -0.654 -0.839 0.00 0.00 +0.129 A ATOM 29 C LIG 1 6.891 -0.697 -2.202 0.00 0.00 +0.049 A ATOM 30 C LIG 1 7.912 -0.619 -3.150 0.00 0.00 +0.042 A ATOM 31 C LIG 1 9.234 -0.516 -2.728 0.00 0.00 +0.124 A ATOM 32 F LIG 1 10.214 -0.441 -3.638 0.00 0.00 -0.205 F ATOM 33 C LIG 1 9.557 -0.495 -1.375 0.00 0.00 +0.042 A ATOM 34 C LIG 1 8.538 -0.573 -0.425 0.00 0.00 +0.049 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 12