REMARK Name = BDB005000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.889 0.773 -3.108 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.129 0.354 -2.232 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.710 -0.909 -2.354 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -0.266 -1.759 -3.375 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.747 -1.358 -4.249 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.326 -0.099 -4.114 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -1.730 -1.399 -1.511 0.00 0.00 -0.280 N ATOM 8 H LIG 1 -2.064 -2.325 -1.727 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.308 -0.776 -0.422 0.00 0.00 +0.265 C ATOM 10 O LIG 1 -2.010 0.332 0.011 0.00 0.00 -0.268 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.351 -1.553 0.229 0.00 0.00 +0.103 A ATOM 12 N LIG 1 -4.006 -1.059 1.339 0.00 0.00 -0.351 N ATOM 13 H LIG 1 -3.801 -0.155 1.747 0.00 0.00 +0.166 HD ATOM 14 C LIG 1 -4.953 -1.943 1.795 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -4.911 -3.051 0.953 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -5.790 -4.124 1.196 0.00 0.00 +0.030 A ATOM 17 C LIG 1 -6.675 -4.040 2.276 0.00 0.00 +0.042 A ATOM 18 C LIG 1 -6.698 -2.921 3.105 0.00 0.00 +0.022 A ATOM 19 CL LIG 1 -7.755 -5.347 2.584 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.833 -1.845 2.879 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -3.905 -2.798 -0.024 0.00 0.00 +0.041 A ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 1.532 2.134 -2.940 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 2.744 2.040 -2.127 0.00 0.00 -0.324 N ATOM 24 H LIG 1 3.205 1.148 -2.286 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 4.587 2.068 2.359 0.00 0.00 +0.063 A ATOM 26 C LIG 1 3.485 2.231 1.494 0.00 0.00 +0.088 A ATOM 27 C LIG 1 3.711 2.070 0.112 0.00 0.00 +0.041 A ATOM 28 C LIG 1 2.592 2.220 -0.735 0.00 0.00 +0.130 A ATOM 29 N LIG 1 1.388 2.565 -0.261 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 1.269 2.687 1.058 0.00 0.00 +0.223 A ATOM 31 C LIG 1 5.014 1.779 -0.366 0.00 0.00 +0.013 A ATOM 32 C LIG 1 6.086 1.627 0.502 0.00 0.00 +0.002 A ATOM 33 N LIG 1 2.249 2.531 1.954 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 5.871 1.768 1.863 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 3.273 2.474 4.398 0.00 0.00 -0.325 N ATOM 36 H LIG 1 2.453 2.601 3.811 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 3.198 2.582 5.399 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 4.489 2.202 3.848 0.00 0.00 +0.244 C ATOM 39 O LIG 1 5.472 2.073 4.572 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 6