REMARK Name = BDB005781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.628 0.641 0.099 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.292 1.982 0.180 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.325 2.619 -0.510 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.317 4.001 -0.690 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -0.235 4.660 -0.142 0.00 0.00 +0.112 A ATOM 6 N LIG 1 0.775 4.066 0.545 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -2.268 1.725 -0.935 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.763 2.719 0.733 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.847 0.548 -0.543 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -0.121 6.121 -0.276 0.00 0.00 +0.201 A ATOM 11 N LIG 1 0.931 6.747 0.267 0.00 0.00 -0.270 N ATOM 12 H LIG 1 1.686 6.324 0.781 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 0.786 8.051 0.002 0.00 0.00 +0.440 A ATOM 14 O LIG 1 1.548 8.943 0.338 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.374 8.220 -0.716 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.944 6.914 -0.877 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.864 2.184 1.513 0.00 0.00 +0.022 A ATOM 18 C LIG 1 3.155 2.078 0.980 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.186 1.562 1.760 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 5.766 1.393 1.113 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.904 1.180 3.061 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.676 1.285 3.624 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.695 1.797 2.843 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -2.477 -0.642 -0.724 0.00 0.00 -0.288 N ATOM 25 C LIG 1 -3.545 -0.935 0.290 0.00 0.00 +0.150 C ATOM 26 C LIG 1 -4.937 -1.110 -0.368 0.00 0.00 +0.188 C ATOM 27 O LIG 1 -5.005 -2.066 -1.436 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 -3.794 -2.145 -2.200 0.00 0.00 +0.179 C ATOM 29 C LIG 1 -2.933 -0.879 -2.114 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 -3.191 -2.146 1.165 0.00 0.00 +0.064 A ATOM 31 N LIG 1 -2.434 -3.149 0.642 0.00 0.00 -0.258 NA ATOM 32 C LIG 1 -2.153 -4.207 1.433 0.00 0.00 +0.111 A ATOM 33 C LIG 1 -2.585 -4.326 2.741 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -3.355 -3.300 3.271 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -3.666 -2.198 2.478 0.00 0.00 +0.025 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 0.154 -0.491 0.566 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 4.181 -3.249 -2.673 0.00 0.00 +0.007 C ATOM 38 C LIG 1 2.981 -2.871 -1.806 0.00 0.00 -0.014 C ATOM 39 C LIG 1 2.064 -1.893 -2.547 0.00 0.00 +0.003 C ATOM 40 C LIG 1 0.882 -1.454 -1.683 0.00 0.00 +0.005 C ATOM 41 C LIG 1 1.341 -0.861 -0.343 0.00 0.00 +0.009 C ATOM 42 C LIG 1 2.261 -1.849 0.392 0.00 0.00 +0.005 C ATOM 43 C LIG 1 3.445 -2.274 -0.472 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6