REMARK Name = BDB005067 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.254 -2.511 -0.075 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.733 -1.545 0.187 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.981 -1.593 -0.446 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.240 -2.622 -1.351 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.266 -3.587 -1.622 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.024 -3.532 -0.990 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.901 -0.583 -0.122 0.00 0.00 -0.280 N ATOM 8 H LIG 1 -2.617 0.124 0.552 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.185 -0.396 -0.599 0.00 0.00 +0.269 C ATOM 10 O LIG 1 -4.769 -1.097 -1.416 0.00 0.00 -0.268 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.818 0.795 0.003 0.00 0.00 +0.155 A ATOM 12 C LIG 1 -6.129 1.301 -0.244 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.239 2.429 0.562 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -7.388 3.225 0.614 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -8.464 2.843 -0.194 0.00 0.00 +0.022 A ATOM 16 C LIG 1 -8.381 1.716 -1.012 0.00 0.00 +0.042 A ATOM 17 CL LIG 1 -9.730 1.281 -1.991 0.00 0.00 -0.084 Cl ATOM 18 N LIG 1 -5.040 2.526 1.213 0.00 0.00 -0.276 N ATOM 19 H LIG 1 -4.763 3.233 1.885 0.00 0.00 +0.189 HD ATOM 20 C LIG 1 -7.224 0.932 -1.051 0.00 0.00 +0.032 A ATOM 21 N LIG 1 -4.158 1.560 0.902 0.00 0.00 -0.168 NA ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 1.599 -2.429 0.612 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 2.309 -1.261 0.104 0.00 0.00 -0.324 N ATOM 24 H LIG 1 2.362 -1.287 -0.911 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 6.451 1.246 0.315 0.00 0.00 +0.063 A ATOM 26 C LIG 1 5.660 0.161 0.751 0.00 0.00 +0.088 A ATOM 27 C LIG 1 4.372 0.031 0.195 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.603 -1.068 0.632 0.00 0.00 +0.130 A ATOM 29 N LIG 1 4.047 -1.929 1.560 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.273 -1.717 2.032 0.00 0.00 +0.223 A ATOM 31 C LIG 1 3.902 0.982 -0.746 0.00 0.00 +0.013 A ATOM 32 C LIG 1 4.695 2.044 -1.158 0.00 0.00 +0.002 A ATOM 33 N LIG 1 6.099 -0.730 1.669 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 5.969 2.172 -0.630 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 8.378 0.633 1.716 0.00 0.00 -0.325 N ATOM 36 H LIG 1 7.840 -0.154 2.067 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 9.305 0.810 2.075 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 7.840 1.501 0.814 0.00 0.00 +0.244 C ATOM 39 O LIG 1 8.493 2.465 0.429 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 6