REMARK Name = BDB004472 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.726 0.316 0.345 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -2.980 -0.633 -0.548 0.00 0.00 -0.042 A ATOM 3 C LIG 1 -1.651 -1.034 -0.373 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.561 -0.647 0.632 0.00 0.00 +0.192 C ATOM 5 N LIG 1 0.430 -1.715 0.411 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.176 -2.442 -0.729 0.00 0.00 +0.250 C ATOM 7 O LIG 1 0.862 -3.301 -1.251 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.139 -2.032 -1.214 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.835 -2.588 -2.274 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -3.129 -2.138 -2.494 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -3.697 -1.184 -1.635 0.00 0.00 +0.004 A ENDROOT BRANCH 4 12 ATOM 12 C LIG 1 -1.012 -0.671 2.101 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.701 0.379 2.987 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.105 0.338 4.325 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.819 -0.757 4.801 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.317 -0.805 6.446 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.126 -1.817 3.953 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.721 -1.777 2.616 0.00 0.00 +0.010 A ENDBRANCH 4 12 BRANCH 5 19 ATOM 19 C LIG 1 1.683 -1.827 1.139 0.00 0.00 +0.146 C BRANCH 19 20 ATOM 20 C LIG 1 2.762 -0.878 0.667 0.00 0.00 -0.030 A ATOM 21 C LIG 1 3.419 -1.099 -0.554 0.00 0.00 +0.007 A ATOM 22 C LIG 1 4.402 -0.215 -1.005 0.00 0.00 +0.033 A ATOM 23 C LIG 1 4.735 0.898 -0.226 0.00 0.00 +0.126 A ATOM 24 C LIG 1 4.095 1.129 0.999 0.00 0.00 +0.033 A ATOM 25 C LIG 1 3.112 0.240 1.439 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 N LIG 1 5.766 1.832 -0.693 0.00 0.00 +0.056 N ATOM 27 O LIG 1 6.303 1.603 -1.787 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 6.043 2.796 0.035 0.00 0.00 -0.126 OA ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 5 19 BRANCH 4 29 ATOM 29 O LIG 1 0.154 0.545 0.300 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.538 1.687 -0.172 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -0.394 1.870 -1.677 0.00 0.00 +0.017 C ATOM 32 C LIG 1 0.484 0.930 -2.496 0.00 0.00 +0.012 C ATOM 33 C LIG 1 0.978 2.306 -2.173 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -1.624 2.498 -2.302 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -1.403 2.919 -3.641 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -1.260 2.117 -4.170 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 4 29 TORSDOF 9