REMARK Name = BDB029065 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.548 -0.368 -0.248 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.388 -0.446 -1.325 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.684 -0.357 -0.865 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.758 -0.449 -1.834 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -5.300 -0.634 -3.145 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.947 -0.693 -3.451 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -6.289 -0.748 -4.195 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.948 -0.362 -1.539 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.633 -0.202 0.550 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.970 -0.600 -2.602 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.292 -0.202 0.897 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.702 -0.067 1.525 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.769 0.802 1.279 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.838 0.901 2.182 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.824 0.151 3.360 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.742 -0.697 3.620 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.702 -1.640 5.066 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.689 -0.813 2.709 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.961 1.810 1.849 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.452 2.587 2.654 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.412 1.743 0.556 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.131 1.003 -0.076 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -10.244 2.274 0.336 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.877 0.212 4.232 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.659 -0.330 5.012 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.094 -0.407 -0.318 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.764 -2.052 -0.706 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.061 -2.942 -0.319 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.554 -1.827 -0.372 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.207 -2.807 0.000 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.849 -0.086 -0.243 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.814 0.766 -1.287 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.802 0.655 -2.182 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.763 -0.252 -2.071 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.648 -0.402 -3.374 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.755 -1.082 -0.951 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.831 -1.025 -0.060 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 4.908 2.379 1.337 0.00 0.00 +0.029 C ATOM 39 C LIG 1 5.689 1.249 0.658 0.00 0.00 +0.086 C ATOM 40 N LIG 1 4.886 -0.007 0.699 0.00 0.00 -0.310 N ATOM 41 C LIG 1 5.695 -1.247 0.798 0.00 0.00 +0.122 C ATOM 42 C LIG 1 7.093 -1.061 0.169 0.00 0.00 +0.103 C ATOM 43 N LIG 1 7.889 -0.030 0.853 0.00 0.00 -0.296 NA ATOM 44 C LIG 1 7.046 1.055 1.395 0.00 0.00 +0.107 C BRANCH 43 45 ATOM 45 C LIG 1 9.105 0.451 0.180 0.00 0.00 +0.057 C ATOM 46 C LIG 1 9.755 -0.258 -0.975 0.00 0.00 +0.020 C ATOM 47 C LIG 1 9.057 1.054 -1.197 0.00 0.00 +0.020 C ENDBRANCH 43 45 ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8