REMARK Name = BDB055704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.235 -0.837 -0.185 0.00 0.00 -0.325 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.590 -1.571 -1.343 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.694 -1.593 -2.422 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.981 -2.320 -3.580 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -2.173 -3.034 -3.668 0.00 0.00 +0.041 A ATOM 6 CL LIG 1 -2.530 -3.935 -5.089 0.00 0.00 -0.084 Cl ATOM 7 C LIG 1 -3.078 -3.025 -2.610 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -2.786 -2.298 -1.452 0.00 0.00 +0.024 A ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -0.589 -1.715 0.816 0.00 0.00 +0.140 C BRANCH 9 14 ATOM 10 C LIG 1 3.121 -0.912 0.437 0.00 0.00 +0.162 A ATOM 11 C LIG 1 3.657 -2.137 0.013 0.00 0.00 +0.162 A ATOM 12 C LIG 1 2.790 -3.219 -0.166 0.00 0.00 +0.050 A ATOM 13 C LIG 1 1.419 -3.082 0.089 0.00 0.00 +0.009 A ATOM 14 C LIG 1 0.891 -1.865 0.539 0.00 0.00 -0.027 A ATOM 15 C LIG 1 1.759 -0.781 0.718 0.00 0.00 +0.054 A BRANCH 11 16 ATOM 16 O LIG 1 5.011 -2.178 -0.185 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 5.580 -3.413 -0.594 0.00 0.00 +0.277 C ENDBRANCH 11 16 BRANCH 10 18 ATOM 18 O LIG 1 3.900 0.196 0.660 0.00 0.00 -0.488 OA BRANCH 18 19 ATOM 19 C LIG 1 4.314 0.788 -0.579 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 4.779 2.216 -0.295 0.00 0.00 +0.069 C BRANCH 20 21 ATOM 21 C LIG 1 6.097 2.247 0.478 0.00 0.00 +0.163 C BRANCH 21 23 ATOM 22 C LIG 1 7.762 2.888 -1.092 0.00 0.00 +0.193 C ATOM 23 O LIG 1 7.189 1.825 -0.341 0.00 0.00 -0.383 OA ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 9 14 ENDBRANCH 1 9 BRANCH 1 24 ATOM 24 C LIG 1 -2.347 -0.017 0.342 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 C LIG 1 -1.808 1.244 1.019 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -2.818 2.116 1.785 0.00 0.00 +0.013 C ATOM 27 C LIG 1 -2.013 3.413 1.890 0.00 0.00 +0.085 C ATOM 28 N LIG 1 -1.397 3.569 0.573 0.00 0.00 -0.315 NA ATOM 29 H LIG 1 -0.525 4.092 0.640 0.00 0.00 +0.122 HD ATOM 30 C LIG 1 -1.154 2.221 0.037 0.00 0.00 +0.086 C BRANCH 26 31 ATOM 31 C LIG 1 -4.174 2.371 1.086 0.00 0.00 +0.040 C BRANCH 31 32 ATOM 32 C LIG 1 -5.173 1.237 1.178 0.00 0.00 -0.047 A ATOM 33 C LIG 1 -5.548 0.694 2.415 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -6.476 -0.348 2.481 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.050 -0.848 1.315 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.703 -0.302 0.082 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.776 0.739 0.014 0.00 0.00 +0.003 A ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 13