REMARK Name = BDB053081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.223 0.854 1.246 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -1.019 1.009 0.460 0.00 0.00 +0.192 C ATOM 3 C LIG 1 -1.366 2.465 0.765 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -0.373 3.050 1.541 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.415 4.369 1.958 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.517 5.131 1.573 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.542 4.558 0.800 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.474 3.220 0.396 0.00 0.00 +0.009 A ATOM 9 C LIG 1 0.625 2.034 1.852 0.00 0.00 +0.250 C ATOM 10 O LIG 1 1.604 2.227 2.549 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 11 ATOM 11 C LIG 1 -0.849 0.876 -1.069 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.402 1.066 -1.689 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.554 0.983 -3.078 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.554 0.748 -3.882 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -0.372 0.650 -5.589 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.813 0.619 -3.310 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.959 0.700 -1.920 0.00 0.00 +0.010 A ENDBRANCH 2 11 BRANCH 1 18 ATOM 18 C LIG 1 0.878 -0.399 1.577 0.00 0.00 +0.146 C BRANCH 18 22 ATOM 19 C LIG 1 3.853 -1.626 -1.315 0.00 0.00 +0.059 A ATOM 20 C LIG 1 4.125 -0.589 -0.414 0.00 0.00 +0.015 A ATOM 21 C LIG 1 3.162 -0.203 0.522 0.00 0.00 +0.006 A ATOM 22 C LIG 1 1.913 -0.841 0.573 0.00 0.00 -0.030 A ATOM 23 C LIG 1 1.649 -1.883 -0.326 0.00 0.00 +0.006 A ATOM 24 C LIG 1 2.611 -2.271 -1.264 0.00 0.00 +0.015 A BRANCH 19 25 ATOM 25 C LIG 1 4.838 -2.079 -2.335 0.00 0.00 +0.339 C ATOM 26 O LIG 1 4.631 -3.001 -3.108 0.00 0.00 -0.245 OA BRANCH 25 28 ATOM 27 C LIG 1 6.959 -1.703 -3.236 0.00 0.00 +0.280 C ATOM 28 O LIG 1 5.966 -1.328 -2.281 0.00 0.00 -0.464 OA ENDBRANCH 25 28 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 2 29 ATOM 29 O LIG 1 -2.067 0.273 1.097 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.326 -1.058 0.677 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -3.186 -1.723 1.734 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -2.562 -2.035 3.082 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -2.870 -3.154 2.131 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -4.629 -1.287 1.712 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -5.264 -1.834 0.563 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -5.276 -2.799 0.685 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10