REMARK Name = BDB048927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.248 -2.092 4.983 0.00 0.00 +0.047 C ATOM 2 C LIG 1 0.394 -2.045 3.626 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -0.070 -1.161 2.642 0.00 0.00 +0.132 A ATOM 4 C LIG 1 0.549 -1.101 1.388 0.00 0.00 +0.051 A ATOM 5 C LIG 1 1.616 -1.956 1.081 0.00 0.00 -0.027 A ATOM 6 C LIG 1 2.073 -2.846 2.060 0.00 0.00 +0.005 A ATOM 7 C LIG 1 1.468 -2.890 3.320 0.00 0.00 +0.007 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -1.103 -0.306 2.967 0.00 0.00 -0.456 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.163 -0.248 2.090 0.00 0.00 +0.129 A ATOM 10 C LIG 1 -2.649 1.020 1.766 0.00 0.00 +0.053 A ATOM 11 C LIG 1 -3.738 1.160 0.895 0.00 0.00 -0.005 A ATOM 12 C LIG 1 -4.239 2.529 0.533 0.00 0.00 +0.047 C ATOM 13 C LIG 1 -4.322 0.008 0.346 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -3.870 -1.260 0.717 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -2.787 -1.390 1.587 0.00 0.00 +0.050 A BRANCH 13 16 ATOM 16 O LIG 1 -5.394 0.169 -0.488 0.00 0.00 -0.475 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.248 -0.328 -1.825 0.00 0.00 +0.200 C ATOM 18 C LIG 1 -6.159 -1.560 -1.964 0.00 0.00 +0.067 C ATOM 19 C LIG 1 -5.828 0.773 -2.733 0.00 0.00 +0.067 C BRANCH 17 20 ATOM 20 C LIG 1 -3.837 -0.675 -2.368 0.00 0.00 +0.348 C ATOM 21 O LIG 1 -3.428 -1.785 -2.677 0.00 0.00 -0.247 OA BRANCH 20 22 ATOM 22 O LIG 1 -3.018 0.394 -2.483 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 -2.167 0.012 -2.785 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 24 ATOM 24 C LIG 1 2.284 -1.877 -0.264 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 N LIG 1 3.194 -0.758 -0.322 0.00 0.00 -0.307 N ATOM 26 H LIG 1 3.468 -0.319 0.550 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 3.804 -0.399 -1.500 0.00 0.00 +0.247 C ATOM 28 O LIG 1 3.566 -0.962 -2.564 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.791 0.716 -1.456 0.00 0.00 +0.072 A ATOM 30 C LIG 1 5.099 1.419 -0.291 0.00 0.00 +0.136 A ATOM 31 F LIG 1 4.515 1.116 0.879 0.00 0.00 -0.205 F ATOM 32 C LIG 1 6.027 2.462 -0.301 0.00 0.00 +0.051 A ATOM 33 C LIG 1 6.681 2.820 -1.489 0.00 0.00 +0.058 A ATOM 34 C LIG 1 6.372 2.120 -2.664 0.00 0.00 +0.013 A ATOM 35 C LIG 1 5.439 1.077 -2.647 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 C LIG 1 7.667 3.964 -1.509 0.00 0.00 +0.418 C ATOM 37 F LIG 1 8.653 3.801 -2.435 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.070 5.152 -1.798 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.301 4.139 -0.317 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 10