REMARK Name = BDB010513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.274 0.696 0.894 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.113 1.058 0.215 0.00 0.00 -0.318 N ATOM 3 C LIG 1 -0.592 1.948 1.014 0.00 0.00 +0.128 A ATOM 4 C LIG 1 0.176 2.050 2.159 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.121 2.822 3.213 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.245 3.524 3.032 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.057 3.497 1.952 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.766 2.693 0.911 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.284 1.270 2.090 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.431 -1.377 0.888 0.00 0.00 -0.041 A ATOM 11 C LIG 1 3.386 -0.551 1.323 0.00 0.00 +0.035 A ATOM 12 C LIG 1 2.369 -0.185 0.439 0.00 0.00 +0.106 A ATOM 13 N LIG 1 2.353 -0.601 -0.846 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 3.368 -1.394 -1.254 0.00 0.00 +0.112 A ATOM 15 C LIG 1 4.412 -1.802 -0.441 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 6.851 -1.059 1.468 0.00 0.00 +0.012 C ATOM 17 C LIG 1 5.543 -1.759 1.845 0.00 0.00 +0.013 C ATOM 18 C LIG 1 5.741 -3.275 1.928 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.681 4.440 4.145 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.676 5.148 4.155 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -0.853 4.429 5.214 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -1.257 5.064 5.839 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.619 2.668 -0.177 0.00 0.00 -0.317 N ATOM 24 H LIG 1 -2.629 1.811 -0.711 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.948 3.323 -0.064 0.00 0.00 +0.173 C ATOM 26 C LIG 1 -4.888 2.435 0.757 0.00 0.00 +0.037 C BRANCH 25 27 ATOM 27 C LIG 1 -4.574 3.578 -1.453 0.00 0.00 +0.407 C ATOM 28 F LIG 1 -5.795 4.150 -1.355 0.00 0.00 -0.169 F ATOM 29 F LIG 1 -4.722 2.413 -2.134 0.00 0.00 -0.169 F ATOM 30 F LIG 1 -3.804 4.391 -2.211 0.00 0.00 -0.169 F ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 -0.298 0.657 -1.122 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 -1.355 -0.472 -1.153 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -0.804 -1.858 -0.763 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -0.356 -2.666 -1.977 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -1.514 -2.932 -2.955 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -2.118 -4.320 -2.745 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -2.613 -1.858 -2.871 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.023 -0.492 -2.545 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9