REMARK Name = BDB005348 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.898 1.332 0.148 0.00 0.00 +0.164 A ATOM 2 N LIG 1 0.307 0.296 -0.584 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -1.034 0.509 -0.492 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.296 -0.075 -0.979 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.264 0.871 -0.341 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.620 1.948 0.331 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -3.096 2.951 0.834 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.213 1.638 0.235 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.033 2.162 0.630 0.00 0.00 -0.221 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.671 0.767 -0.541 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -5.619 1.082 0.459 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.270 1.447 1.879 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.996 1.007 0.158 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.441 0.572 -1.087 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.510 0.208 -2.047 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.042 -0.349 -3.587 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.143 0.300 -1.781 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.504 -1.517 -0.559 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.576 -1.887 0.796 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.761 -3.222 1.163 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.877 -4.200 0.179 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.101 -5.845 0.629 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.809 -3.855 -1.169 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.624 -2.520 -1.537 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.967 2.688 -0.069 0.00 0.00 +0.167 A ATOM 26 C LIG 1 2.337 1.534 0.345 0.00 0.00 +0.153 A ATOM 27 N LIG 1 2.973 0.535 1.002 0.00 0.00 -0.208 NA ATOM 28 C LIG 1 4.281 0.693 1.268 0.00 0.00 +0.218 A ATOM 29 N LIG 1 4.974 1.772 0.861 0.00 0.00 -0.219 NA ATOM 30 C LIG 1 4.309 2.740 0.200 0.00 0.00 +0.162 A BRANCH 25 32 ATOM 31 C LIG 1 1.979 4.750 0.073 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.352 3.668 -0.785 0.00 0.00 -0.491 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 N LIG 1 4.945 -0.275 2.005 0.00 0.00 -0.301 N ATOM 34 C LIG 1 4.292 -1.565 2.133 0.00 0.00 +0.132 C BRANCH 33 35 ATOM 35 C LIG 1 6.412 -0.255 1.985 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 C LIG 1 7.006 -0.727 0.650 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 6.856 -2.141 0.494 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 7.213 -2.362 -0.383 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 0.923 -0.768 -1.367 0.00 0.00 +0.083 C ATOM 40 C LIG 1 1.293 -1.979 -0.515 0.00 0.00 +0.030 C ATOM 41 C LIG 1 2.082 -0.319 -2.259 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 9