REMARK Name = BDB050397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.048 0.354 0.910 0.00 0.00 +0.080 A ATOM 2 N LIG 1 1.167 0.463 1.562 0.00 0.00 -0.325 N ATOM 3 C LIG 1 1.381 1.791 1.822 0.00 0.00 +0.200 A ATOM 4 N LIG 1 0.418 2.537 1.343 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 -0.478 1.667 0.765 0.00 0.00 +0.097 A ENDROOT BRANCH 1 7 ATOM 6 CA LIG 1 -0.831 -2.147 1.150 0.00 0.00 +0.135 A ATOM 7 C LIG 1 -0.741 -0.969 0.422 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -1.386 -1.178 -0.841 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -1.809 -2.506 -0.865 0.00 0.00 +0.049 A ATOM 10 C LIG 1 -2.482 -3.076 -1.955 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -2.710 -2.264 -3.067 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -2.270 -0.946 -3.100 0.00 0.00 +0.021 A ATOM 13 CL LIG 1 -3.533 -2.918 -4.432 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -1.595 -0.399 -2.001 0.00 0.00 +0.012 A ATOM 15 N LIG 1 -1.419 -3.077 0.319 0.00 0.00 -0.348 N ATOM 16 H LIG 1 -1.585 -4.041 0.582 0.00 0.00 +0.166 HD BRANCH 6 18 ATOM 17 O LIG 1 -0.195 -3.655 2.846 0.00 0.00 -0.243 OA ATOM 18 C LIG 1 -0.479 -2.520 2.497 0.00 0.00 +0.354 C BRANCH 18 19 ATOM 19 OXT LIG 1 -0.523 -1.483 3.362 0.00 0.00 -0.476 OA ATOM 20 HXT LIG 1 -0.937 -0.682 2.987 0.00 0.00 +0.295 HD ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 1 7 BRANCH 5 21 ATOM 21 C LIG 1 -1.726 2.167 0.213 0.00 0.00 +0.003 A ATOM 22 C LIG 1 -2.961 1.572 0.509 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -4.141 2.087 -0.035 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -4.086 3.205 -0.859 0.00 0.00 +0.123 A ATOM 25 F LIG 1 -5.218 3.697 -1.379 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -2.876 3.825 -1.145 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -1.697 3.309 -0.603 0.00 0.00 +0.013 A ENDBRANCH 5 21 BRANCH 2 28 ATOM 28 C LIG 1 2.176 -0.563 1.786 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 3.396 -0.354 0.918 0.00 0.00 -0.025 A ATOM 30 C LIG 1 4.628 -0.005 1.494 0.00 0.00 +0.046 A ATOM 31 C LIG 1 5.747 0.185 0.684 0.00 0.00 +0.159 A ATOM 32 F LIG 1 6.914 0.518 1.251 0.00 0.00 -0.202 F ATOM 33 C LIG 1 5.655 0.030 -0.693 0.00 0.00 +0.158 A ATOM 34 F LIG 1 6.734 0.213 -1.466 0.00 0.00 -0.202 F ATOM 35 C LIG 1 4.445 -0.319 -1.280 0.00 0.00 +0.041 A ATOM 36 C LIG 1 3.318 -0.513 -0.478 0.00 0.00 +0.008 A ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 6