REMARK Name = BDB049791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.481 0.336 -1.141 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 -0.478 0.993 0.170 0.00 0.00 +0.086 C ATOM 3 C LIG 1 0.947 1.293 0.626 0.00 0.00 +0.037 C ATOM 4 C LIG 1 1.752 0.003 0.822 0.00 0.00 +0.076 C ATOM 5 C LIG 1 1.214 -1.151 -0.037 0.00 0.00 +0.037 C ATOM 6 C LIG 1 0.597 -0.642 -1.337 0.00 0.00 +0.086 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.870 -0.463 -0.120 0.00 0.00 +0.403 C ATOM 8 N LIG 1 -4.588 -0.314 -0.621 0.00 0.00 -0.267 N ATOM 9 C LIG 1 -3.901 0.975 -0.666 0.00 0.00 +0.112 C ATOM 10 C LIG 1 -2.833 1.013 -1.751 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -1.801 -0.129 -1.620 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -2.364 -1.342 -0.851 0.00 0.00 +0.038 C ATOM 13 C LIG 1 -3.863 -1.491 -1.083 0.00 0.00 +0.112 C ATOM 14 O LIG 1 -6.469 -1.530 -0.103 0.00 0.00 -0.226 OA BRANCH 7 15 ATOM 15 O LIG 1 -6.371 0.708 0.352 0.00 0.00 -0.445 OA BRANCH 15 17 ATOM 16 C LIG 1 -7.810 -0.089 2.187 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -7.701 0.776 0.926 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.775 0.422 -0.108 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.874 2.249 1.327 0.00 0.00 +0.055 C ENDBRANCH 15 17 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 N LIG 1 3.169 0.257 0.564 0.00 0.00 -0.306 N ATOM 21 H LIG 1 3.389 0.735 -0.299 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 4.149 -0.572 1.098 0.00 0.00 +0.280 C ATOM 23 O LIG 1 3.869 -1.489 1.865 0.00 0.00 -0.267 OA BRANCH 22 24 ATOM 24 C LIG 1 5.502 -0.268 0.657 0.00 0.00 +0.195 A ATOM 25 N LIG 1 5.959 0.963 0.246 0.00 0.00 -0.334 N ATOM 26 H LIG 1 5.413 1.812 0.235 0.00 0.00 +0.168 HD ATOM 27 C LIG 1 7.285 0.856 -0.086 0.00 0.00 +0.067 A ATOM 28 C LIG 1 7.600 -0.477 0.161 0.00 0.00 +0.102 A ATOM 29 C LIG 1 8.915 -0.925 -0.076 0.00 0.00 +0.064 A ATOM 30 C LIG 1 9.859 0.001 -0.557 0.00 0.00 +0.015 A ATOM 31 C LIG 1 9.508 1.333 -0.793 0.00 0.00 +0.003 A ATOM 32 C LIG 1 8.207 1.792 -0.559 0.00 0.00 +0.028 A ATOM 33 N LIG 1 6.486 -1.150 0.626 0.00 0.00 -0.223 NA BRANCH 29 34 ATOM 34 C LIG 1 9.328 -2.327 0.167 0.00 0.00 +0.244 C ATOM 35 O LIG 1 10.473 -2.703 -0.058 0.00 0.00 -0.270 OA ATOM 36 N LIG 1 8.387 -3.186 0.654 0.00 0.00 -0.325 N ATOM 37 H LIG 1 8.647 -4.141 0.854 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 7.441 -2.873 0.868 0.00 0.00 +0.145 HD ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 4 20 TORSDOF 6