REMARK Name = BDB050406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.795 0.534 -0.446 0.00 0.00 +0.080 A ATOM 2 N LIG 1 -1.505 -0.347 -1.236 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -2.700 0.244 -1.551 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -2.831 1.412 -0.973 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -1.651 1.618 -0.295 0.00 0.00 +0.097 A ENDROOT BRANCH 1 7 ATOM 6 C LIG 1 1.751 -0.172 -0.485 0.00 0.00 +0.135 A ATOM 7 C LIG 1 0.633 0.322 0.177 0.00 0.00 +0.040 A ATOM 8 C LIG 1 1.017 0.644 1.522 0.00 0.00 +0.010 A ATOM 9 C LIG 1 2.367 0.324 1.649 0.00 0.00 +0.049 A ATOM 10 C LIG 1 3.089 0.507 2.836 0.00 0.00 +0.046 A ATOM 11 C LIG 1 2.399 1.019 3.937 0.00 0.00 +0.043 A ATOM 12 C LIG 1 1.044 1.321 3.862 0.00 0.00 +0.021 A ATOM 13 CL LIG 1 3.243 1.261 5.419 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 0.343 1.126 2.666 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.775 -0.176 0.441 0.00 0.00 -0.348 N ATOM 16 H LIG 1 3.719 -0.473 0.228 0.00 0.00 +0.166 HD BRANCH 6 17 ATOM 17 C LIG 1 1.969 -0.538 -1.867 0.00 0.00 +0.356 C ATOM 18 O LIG 1 1.145 -0.507 -2.770 0.00 0.00 -0.243 OA BRANCH 17 19 ATOM 19 O LIG 1 3.264 -0.945 -2.023 0.00 0.00 -0.460 OA BRANCH 19 21 ATOM 20 C LIG 1 5.061 -1.738 -3.382 0.00 0.00 +0.048 C ATOM 21 C LIG 1 3.604 -1.322 -3.364 0.00 0.00 +0.229 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 6 17 ENDBRANCH 1 7 BRANCH 5 22 ATOM 22 C LIG 1 -1.402 2.886 0.370 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -2.414 3.453 1.161 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -2.208 4.673 1.808 0.00 0.00 +0.039 A ATOM 25 C LIG 1 -0.995 5.333 1.651 0.00 0.00 +0.123 A ATOM 26 F LIG 1 -0.796 6.503 2.272 0.00 0.00 -0.205 F ATOM 27 C LIG 1 0.011 4.802 0.852 0.00 0.00 +0.039 A ATOM 28 C LIG 1 -0.195 3.582 0.204 0.00 0.00 +0.013 A ENDBRANCH 5 22 BRANCH 2 29 ATOM 29 C LIG 1 -1.203 -1.739 -1.532 0.00 0.00 +0.158 C BRANCH 29 30 ATOM 30 C LIG 1 -2.175 -2.689 -0.864 0.00 0.00 -0.025 A ATOM 31 C LIG 1 -3.038 -3.483 -1.636 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -3.923 -4.359 -1.011 0.00 0.00 +0.159 A ATOM 33 F LIG 1 -4.739 -5.110 -1.763 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -3.960 -4.455 0.374 0.00 0.00 +0.158 A ATOM 35 F LIG 1 -4.812 -5.301 0.969 0.00 0.00 -0.202 F ATOM 36 C LIG 1 -3.111 -3.679 1.155 0.00 0.00 +0.041 A ATOM 37 C LIG 1 -2.218 -2.799 0.538 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7