REMARK Name = BDB062690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.614 -0.155 0.182 0.00 0.00 +0.035 C ATOM 2 C LIG 1 -0.268 -0.261 -0.635 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.380 1.137 -0.522 0.00 0.00 +0.149 C ATOM 4 N LIG 1 -0.286 1.819 0.613 0.00 0.00 -0.301 NA ATOM 5 H LIG 1 0.444 2.189 1.231 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -1.073 0.795 1.331 0.00 0.00 +0.067 C ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.268 -0.859 -2.033 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.700 -0.162 -3.170 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -1.139 1.099 -3.044 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.672 -0.750 -4.437 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -1.200 0.130 -5.821 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -0.203 -2.051 -4.595 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.238 -2.762 -3.481 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.208 -2.171 -2.215 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 1 15 ATOM 15 C LIG 1 -2.035 -1.575 0.648 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -2.656 -2.478 -0.238 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -2.910 -2.125 -1.505 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.034 -3.765 0.142 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -2.793 -4.190 1.438 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -3.249 -5.775 1.922 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -2.180 -3.336 2.347 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.804 -2.044 1.954 0.00 0.00 +0.008 A ENDBRANCH 1 15 BRANCH 3 23 ATOM 23 C LIG 1 1.899 1.010 -0.251 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.614 0.664 -1.386 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.095 0.622 -2.255 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.359 1.192 0.874 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.995 0.403 -1.488 0.00 0.00 +0.033 A ATOM 28 C LIG 1 4.492 0.100 -2.763 0.00 0.00 +0.024 A ATOM 29 C LIG 1 5.850 -0.179 -2.954 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.729 -0.160 -1.867 0.00 0.00 +0.059 A ATOM 31 C LIG 1 6.236 0.140 -0.594 0.00 0.00 +0.017 A ATOM 32 C LIG 1 4.877 0.419 -0.406 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 8.175 -0.450 -2.016 0.00 0.00 +0.337 C ATOM 34 O LIG 1 8.997 -0.463 -1.118 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 8.527 -0.711 -3.287 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 9.492 -0.876 -3.232 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 1 37 ATOM 37 C LIG 1 -2.759 0.562 -0.631 0.00 0.00 +0.094 C BRANCH 37 39 ATOM 38 C LIG 1 -5.038 1.355 -0.725 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -4.071 0.581 0.044 0.00 0.00 -0.318 NA ATOM 40 H LIG 1 -4.417 -0.374 0.137 0.00 0.00 +0.122 HD ENDBRANCH 37 39 ENDBRANCH 1 37 BRANCH 6 41 ATOM 41 C LIG 1 -2.137 1.436 2.248 0.00 0.00 +0.025 C BRANCH 41 42 ATOM 42 C LIG 1 -1.683 2.052 3.607 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -0.693 3.214 3.439 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -2.945 2.602 4.309 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -1.056 0.987 4.522 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 10