REMARK Name = BDB007420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.999 1.020 0.152 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.056 -0.490 0.498 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.901 -1.312 -0.461 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.774 -2.121 0.271 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.650 -3.010 -0.319 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.645 -3.075 -1.713 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.786 -2.255 -2.465 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.791 -2.315 -3.804 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.717 -4.166 -2.505 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.648 -1.849 1.621 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.204 -2.254 2.361 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.910 -1.362 -1.846 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.721 -0.841 1.855 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.462 -0.378 2.953 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.441 -0.940 0.618 0.00 0.00 +0.066 C ATOM 16 C LIG 1 1.249 0.273 0.142 0.00 0.00 +0.149 C ATOM 17 N LIG 1 0.393 1.439 0.439 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.501 1.658 1.439 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.815 -2.284 0.005 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.732 -3.436 0.809 0.00 0.00 +0.024 A ATOM 21 C LIG 1 1.039 -4.693 0.289 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 0.918 -6.085 1.293 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.437 -4.829 -1.037 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.522 -3.700 -1.848 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.212 -2.438 -1.333 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.579 0.392 0.917 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.577 -0.450 0.472 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.420 -1.041 -0.334 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.725 1.153 1.873 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.888 -0.470 1.092 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.751 0.697 0.615 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 7.136 0.684 1.270 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 7.016 0.761 2.690 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.394 1.481 2.902 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 8.016 1.838 0.774 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 8.227 1.753 -0.629 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 8.822 2.485 -0.869 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.948 2.033 0.840 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -3.396 2.258 0.278 0.00 0.00 -0.033 C ATOM 40 C LIG 1 -4.303 1.068 0.614 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -3.963 3.495 1.014 0.00 0.00 +0.011 C BRANCH 39 42 ATOM 42 C LIG 1 -3.331 2.519 -1.255 0.00 0.00 +0.006 C BRANCH 42 44 ATOM 43 C LIG 1 -5.776 2.295 -2.048 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -4.533 3.163 -1.962 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 12