REMARK Name = BDB005177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.533 -0.761 -0.112 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.148 0.745 -0.046 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.167 1.542 0.749 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.570 1.430 2.071 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -3.542 2.319 2.549 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -4.103 3.296 1.705 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.698 3.395 0.376 0.00 0.00 +0.163 A ATOM 8 F LIG 1 -4.221 4.308 -0.456 0.00 0.00 -0.202 F ATOM 9 CL LIG 1 -5.301 4.360 2.336 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -2.736 2.514 -0.076 0.00 0.00 +0.075 A ATOM 11 N LIG 1 -2.196 2.433 -1.349 0.00 0.00 -0.282 N ATOM 12 H LIG 1 -2.429 3.047 -2.118 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -1.236 1.436 -1.438 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.596 1.164 -2.441 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.342 0.769 0.427 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.666 -0.720 0.655 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.240 -1.438 -0.278 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.289 -2.420 -0.012 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.697 1.739 1.546 0.00 0.00 -0.003 A ATOM 20 C LIG 1 0.714 3.116 1.261 0.00 0.00 +0.162 A ATOM 21 F LIG 1 0.423 3.536 0.022 0.00 0.00 -0.202 F ATOM 22 C LIG 1 1.023 4.059 2.235 0.00 0.00 +0.159 A ATOM 23 F LIG 1 1.019 5.363 1.933 0.00 0.00 -0.202 F ATOM 24 C LIG 1 1.335 3.659 3.525 0.00 0.00 +0.041 A ATOM 25 C LIG 1 1.342 2.300 3.832 0.00 0.00 +0.003 A ATOM 26 C LIG 1 1.030 1.347 2.852 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.124 -1.058 0.322 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.385 -1.137 -1.030 0.00 0.00 -0.311 N ATOM 29 H LIG 1 1.562 -1.076 -1.629 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.971 -1.206 1.198 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.696 -1.491 -1.580 0.00 0.00 +0.078 C ATOM 32 C LIG 1 4.859 -0.553 -1.193 0.00 0.00 +0.057 C ATOM 33 C LIG 1 5.359 -0.638 -2.660 0.00 0.00 +0.067 C ATOM 34 C LIG 1 6.414 -1.704 -2.924 0.00 0.00 +0.041 C ATOM 35 C LIG 1 3.910 -1.047 -3.042 0.00 0.00 +0.057 C BRANCH 33 36 ATOM 36 O LIG 1 5.792 0.611 -3.235 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 6.499 0.932 -2.651 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 38 ATOM 38 C LIG 1 -2.558 -1.142 -1.200 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -4.264 -2.628 -2.269 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.308 -2.501 -1.062 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.363 -3.712 -1.078 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.153 -2.537 0.224 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6