REMARK Name = BDB050108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.717 3.508 -0.105 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -3.484 4.029 -0.794 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -2.953 3.258 -1.823 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -3.692 2.156 -2.467 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -2.788 1.232 -3.326 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -2.033 2.046 -4.315 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -1.477 1.410 -4.888 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -1.132 2.947 -3.565 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -0.074 2.136 -2.776 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -0.579 0.818 -2.215 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -1.854 0.425 -2.441 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -1.937 3.908 -2.657 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -2.975 5.089 -0.431 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 0.425 0.022 -1.484 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.820 -1.235 -1.955 0.00 0.00 +0.008 A ATOM 16 C LIG 1 1.772 -1.987 -1.261 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.345 -1.494 -0.083 0.00 0.00 -0.047 A ATOM 18 C LIG 1 1.960 -0.231 0.381 0.00 0.00 +0.004 A ATOM 19 C LIG 1 1.014 0.523 -0.317 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 3.376 -2.302 0.665 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 4.768 -2.259 0.025 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 5.426 -0.878 0.059 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 5.452 -0.330 1.376 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 6.481 -0.653 2.214 0.00 0.00 +0.121 A ATOM 25 C LIG 1 7.542 -1.515 1.934 0.00 0.00 +0.047 A ATOM 26 C LIG 1 8.527 -1.755 2.899 0.00 0.00 +0.023 A ATOM 27 C LIG 1 8.451 -1.134 4.144 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 9.665 -1.433 5.326 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 7.397 -0.274 4.435 0.00 0.00 +0.023 A ATOM 30 C LIG 1 6.415 -0.038 3.469 0.00 0.00 +0.047 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 31 ATOM 31 C LIG 1 -2.402 -0.897 -2.013 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -2.518 -1.184 -0.660 0.00 0.00 -0.290 N ATOM 33 O LIG 1 -2.757 -1.680 -2.897 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.847 -2.546 -0.274 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -2.136 -3.266 0.845 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -1.915 -3.693 -0.573 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -2.373 -0.198 0.423 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -3.567 -0.101 1.360 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -3.413 0.238 2.722 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 -1.829 0.540 3.370 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -4.543 0.353 3.552 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 -4.429 0.748 5.233 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -5.824 0.153 3.032 0.00 0.00 +0.021 A ATOM 44 C LIG 1 -5.989 -0.152 1.685 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -4.874 -0.268 0.857 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 11 31 TORSDOF 10