REMARK Name = BDB048709 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.820 0.968 0.385 0.00 0.00 +0.117 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.217 2.437 0.312 0.00 0.00 -0.029 A ATOM 3 C LIG 1 -2.922 2.956 -0.789 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -3.270 4.308 -0.844 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.914 5.155 0.203 0.00 0.00 +0.018 A ATOM 6 BR LIG 1 -3.384 6.984 0.130 0.00 0.00 -0.050 Br ATOM 7 C LIG 1 -2.215 4.663 1.302 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -1.867 3.311 1.356 0.00 0.00 +0.006 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 9 C LIG 1 -3.957 -0.641 0.222 0.00 0.00 -0.065 C ATOM 10 C LIG 1 -2.997 0.079 0.293 0.00 0.00 -0.085 C BRANCH 9 17 ATOM 11 C LIG 1 -8.897 -1.204 0.323 0.00 0.00 +0.047 C ATOM 12 C LIG 1 -7.519 -1.768 0.164 0.00 0.00 -0.014 A ATOM 13 C LIG 1 -7.335 -3.140 -0.027 0.00 0.00 +0.126 A ATOM 14 F LIG 1 -8.399 -3.952 -0.096 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -6.062 -3.690 -0.148 0.00 0.00 +0.040 A ATOM 16 C LIG 1 -4.941 -2.863 -0.069 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -5.104 -1.490 0.135 0.00 0.00 +0.025 A ATOM 18 C LIG 1 -6.387 -0.945 0.256 0.00 0.00 +0.023 A ENDBRANCH 9 17 ENDBRANCH 1 10 BRANCH 1 19 ATOM 19 C LIG 1 -0.832 0.603 -0.701 0.00 0.00 -0.007 C ATOM 20 C LIG 1 0.509 0.527 -0.601 0.00 0.00 +0.011 C BRANCH 20 21 ATOM 21 C LIG 1 1.362 0.837 0.595 0.00 0.00 +0.256 C BRANCH 21 22 ATOM 22 O LIG 1 2.043 -0.345 1.014 0.00 0.00 -0.488 OA BRANCH 22 23 ATOM 23 C LIG 1 3.327 -0.552 0.594 0.00 0.00 +0.121 A ATOM 24 C LIG 1 4.010 -1.554 1.286 0.00 0.00 +0.052 A ATOM 25 C LIG 1 5.336 -1.886 0.964 0.00 0.00 -0.005 A ATOM 26 C LIG 1 6.044 -2.961 1.743 0.00 0.00 +0.047 C ATOM 27 C LIG 1 5.983 -1.210 -0.084 0.00 0.00 +0.124 A ATOM 28 C LIG 1 5.296 -0.212 -0.778 0.00 0.00 +0.049 A ATOM 29 C LIG 1 3.973 0.112 -0.445 0.00 0.00 +0.049 A BRANCH 27 30 ATOM 30 O LIG 1 7.274 -1.596 -0.327 0.00 0.00 -0.481 OA BRANCH 30 31 ATOM 31 C LIG 1 7.918 -1.125 -1.501 0.00 0.00 +0.349 C BRANCH 31 32 ATOM 32 C LIG 1 8.554 0.252 -1.376 0.00 0.00 +0.343 C ATOM 33 O LIG 1 8.578 0.985 -0.402 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 9.143 0.643 -2.528 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 9.521 1.522 -2.308 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 19 TORSDOF 11