REMARK Name = BDB005391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.931 -0.601 -0.639 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.102 0.336 -0.799 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.176 -0.200 -0.160 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.602 0.088 0.112 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.988 -1.196 0.790 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.883 -2.073 0.971 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.838 -3.171 1.501 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.777 -1.399 0.337 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.527 -1.643 0.083 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.329 -1.481 1.200 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.436 -0.793 0.672 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -5.271 0.110 -0.308 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.739 -1.064 1.104 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -8.076 -0.202 0.438 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.974 -2.038 2.068 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.898 -2.746 2.593 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.593 -2.470 2.163 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.806 1.294 1.019 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.229 1.361 2.302 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.432 2.475 3.120 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.215 3.534 2.669 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.463 4.906 3.675 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.799 3.487 1.406 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.595 2.374 0.586 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 4.682 -0.220 -0.738 0.00 0.00 -0.036 A ATOM 26 C LIG 1 3.363 -0.369 -0.276 0.00 0.00 +0.019 A ATOM 27 C LIG 1 2.289 -0.466 -1.172 0.00 0.00 +0.059 A ATOM 28 C LIG 1 2.558 -0.469 -2.548 0.00 0.00 +0.131 A ATOM 29 C LIG 1 3.859 -0.294 -3.021 0.00 0.00 +0.046 A ATOM 30 C LIG 1 4.916 -0.171 -2.119 0.00 0.00 +0.008 A BRANCH 28 31 ATOM 31 O LIG 1 1.546 -0.579 -3.471 0.00 0.00 -0.494 OA ATOM 32 C LIG 1 1.333 -1.958 -3.785 0.00 0.00 +0.277 C ENDBRANCH 28 31 BRANCH 25 33 ATOM 33 C LIG 1 5.828 -0.107 0.241 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 6.756 -1.304 0.266 0.00 0.00 +0.311 C ATOM 35 O LIG 1 6.725 -2.265 -0.488 0.00 0.00 -0.250 OA BRANCH 34 37 ATOM 36 C LIG 1 8.601 -2.214 1.391 0.00 0.00 +0.280 C ATOM 37 O LIG 1 7.672 -1.135 1.268 0.00 0.00 -0.468 OA ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 25 33 ENDBRANCH 1 27 BRANCH 2 38 ATOM 38 C LIG 1 0.005 1.618 -1.486 0.00 0.00 +0.083 C ATOM 39 C LIG 1 -1.132 1.867 -2.477 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.175 2.779 -0.507 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 8