REMARK Name = BDB010734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.485 0.515 -0.240 0.00 0.00 -0.306 N ATOM 2 C LIG 1 1.402 -0.478 0.075 0.00 0.00 +0.116 A ATOM 3 C LIG 1 1.678 -0.259 1.417 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.447 -1.052 2.179 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 2.938 -2.096 1.500 0.00 0.00 +0.202 A ATOM 6 N LIG 1 2.769 -2.382 0.195 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 1.102 0.884 1.868 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 2.016 -1.552 -0.563 0.00 0.00 +0.102 A ATOM 9 C LIG 1 0.464 1.385 0.840 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.771 -3.028 2.292 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.001 -2.763 3.589 0.00 0.00 -0.269 N ATOM 12 H LIG 1 3.668 -1.973 4.119 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.770 -3.754 4.058 0.00 0.00 +0.440 A ATOM 14 O LIG 1 5.186 -3.860 5.201 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.012 -4.637 3.035 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.333 -4.120 1.884 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.978 -1.850 -1.985 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.514 -3.083 -2.463 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.491 -3.333 -3.832 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.904 -4.828 -4.436 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.941 -2.345 -4.692 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.413 -1.145 -4.277 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.440 -0.940 -2.938 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -0.148 2.599 0.805 0.00 0.00 -0.289 N ATOM 25 C LIG 1 0.750 3.782 0.477 0.00 0.00 +0.180 C ATOM 26 C LIG 1 0.243 4.906 1.393 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -0.220 4.162 2.627 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -0.908 2.944 2.034 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 2.284 3.614 0.612 0.00 0.00 +0.408 C ATOM 30 F LIG 1 2.757 2.648 -0.212 0.00 0.00 -0.169 F ATOM 31 F LIG 1 2.687 3.341 1.868 0.00 0.00 -0.169 F ATOM 32 F LIG 1 2.903 4.766 0.239 0.00 0.00 -0.169 F ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 34 ATOM 33 C LIG 1 -0.372 1.877 -2.176 0.00 0.00 +0.031 C ATOM 34 C LIG 1 -0.382 0.545 -1.418 0.00 0.00 +0.091 C BRANCH 34 35 ATOM 35 C LIG 1 -1.826 -0.012 -1.206 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -2.710 0.800 -0.248 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -4.130 0.237 -0.181 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -4.131 -1.240 0.232 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -5.554 -1.796 0.245 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -3.234 -2.065 -0.697 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.819 -1.492 -0.776 0.00 0.00 +0.006 C ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 6