REMARK Name = BDB064303 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.015 0.810 -0.228 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.570 -0.547 0.269 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -2.117 -0.300 0.541 0.00 0.00 +0.035 C ATOM 4 C LIG 1 -2.355 1.106 -0.151 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -1.075 1.815 -0.021 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 -0.973 2.168 0.939 0.00 0.00 +0.123 HD ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.514 -0.111 2.054 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -3.851 0.217 2.383 0.00 0.00 +0.129 A ATOM 9 F LIG 1 -4.760 0.388 1.411 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.288 0.393 3.694 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -3.386 0.245 4.734 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -3.904 0.456 6.359 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -2.061 -0.072 4.461 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.629 -0.247 3.138 0.00 0.00 +0.008 A ENDBRANCH 3 7 BRANCH 2 15 ATOM 15 C LIG 1 -0.113 -1.730 -0.599 0.00 0.00 -0.023 A ATOM 16 C LIG 1 0.400 -2.917 -0.030 0.00 0.00 +0.044 A ATOM 17 CL LIG 1 0.567 -3.148 1.679 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 0.829 -3.980 -0.837 0.00 0.00 +0.020 A ATOM 19 C LIG 1 0.758 -3.888 -2.223 0.00 0.00 +0.001 A ATOM 20 C LIG 1 0.259 -2.732 -2.806 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.171 -1.669 -2.006 0.00 0.00 +0.005 A ENDBRANCH 2 15 BRANCH 1 24 ATOM 22 N LIG 1 2.355 0.465 0.186 0.00 0.00 -0.281 N ATOM 23 H LIG 1 2.241 -0.221 -0.557 0.00 0.00 +0.155 HD ATOM 24 C LIG 1 1.247 1.190 0.580 0.00 0.00 +0.235 C ATOM 25 O LIG 1 1.202 2.009 1.496 0.00 0.00 -0.274 OA BRANCH 22 27 ATOM 26 C LIG 1 4.574 -0.452 0.197 0.00 0.00 +0.142 A ATOM 27 C LIG 1 3.656 0.482 0.729 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.062 1.351 1.742 0.00 0.00 +0.028 A ATOM 29 C LIG 1 5.372 1.298 2.227 0.00 0.00 +0.017 A ATOM 30 C LIG 1 6.284 0.377 1.701 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.883 -0.499 0.682 0.00 0.00 +0.062 A BRANCH 26 33 ATOM 32 C LIG 1 4.897 -2.334 -1.238 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.071 -1.262 -0.796 0.00 0.00 -0.493 OA ENDBRANCH 26 33 BRANCH 30 34 ATOM 34 C LIG 1 7.662 0.365 2.249 0.00 0.00 +0.337 C ATOM 35 O LIG 1 8.088 1.092 3.127 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 8.446 -0.562 1.671 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 9.307 -0.453 2.128 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 22 27 ENDBRANCH 1 24 BRANCH 3 38 ATOM 38 C LIG 1 -3.021 -1.438 -0.047 0.00 0.00 +0.091 C BRANCH 38 39 ATOM 39 N LIG 1 -2.877 -2.735 0.621 0.00 0.00 -0.329 NA ATOM 40 H LIG 1 -3.529 -3.402 0.210 0.00 0.00 +0.118 HD ATOM 41 H LIG 1 -3.139 -2.653 1.604 0.00 0.00 +0.118 HD ENDBRANCH 38 39 ENDBRANCH 3 38 BRANCH 4 42 ATOM 42 C LIG 1 -2.865 1.076 -1.613 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -3.161 2.432 -2.328 0.00 0.00 -0.036 C ATOM 44 C LIG 1 -4.095 3.321 -1.492 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -1.878 3.211 -2.661 0.00 0.00 +0.010 C ATOM 46 C LIG 1 -3.869 2.107 -3.663 0.00 0.00 +0.010 C ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 11