REMARK Name = BDB012352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.452 1.405 -0.391 0.00 0.00 -0.182 N ATOM 2 C LIG 1 1.065 1.586 -0.410 0.00 0.00 +0.220 A ATOM 3 C LIG 1 0.859 2.898 -0.789 0.00 0.00 +0.088 A ATOM 4 C LIG 1 2.137 3.437 -0.976 0.00 0.00 +0.138 A ATOM 5 N LIG 1 3.106 2.557 -0.740 0.00 0.00 -0.170 NA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 5.294 -0.899 0.208 0.00 0.00 +0.064 A ATOM 7 C LIG 1 4.579 0.258 -0.110 0.00 0.00 +0.063 A ATOM 8 C LIG 1 3.188 0.216 -0.066 0.00 0.00 +0.158 A ATOM 9 N LIG 1 2.514 -0.917 0.276 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 3.233 -2.018 0.578 0.00 0.00 +0.114 A ATOM 11 C LIG 1 4.612 -2.062 0.559 0.00 0.00 +0.035 A BRANCH 6 13 ATOM 12 O LIG 1 7.446 0.123 -0.134 0.00 0.00 -0.245 OA ATOM 13 C LIG 1 6.773 -0.847 0.159 0.00 0.00 +0.337 C BRANCH 13 14 ATOM 14 O LIG 1 7.345 -2.020 0.482 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 8.306 -1.839 0.408 0.00 0.00 +0.295 HD ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 0.227 0.590 -0.098 0.00 0.00 -0.471 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.169 0.883 -0.155 0.00 0.00 +0.270 C BRANCH 17 18 ATOM 18 C LIG 1 -2.009 -0.333 0.197 0.00 0.00 +0.031 A ATOM 19 C LIG 1 -3.411 -0.205 0.302 0.00 0.00 +0.129 A ATOM 20 C LIG 1 -4.187 -1.328 0.604 0.00 0.00 +0.066 A ATOM 21 C LIG 1 -3.576 -2.567 0.808 0.00 0.00 +0.044 A ATOM 22 CL LIG 1 -4.543 -3.941 1.184 0.00 0.00 -0.083 Cl ATOM 23 C LIG 1 -2.197 -2.705 0.710 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.417 -1.592 0.402 0.00 0.00 +0.012 A BRANCH 19 25 ATOM 25 O LIG 1 -3.900 1.054 0.078 0.00 0.00 -0.483 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.286 1.328 0.312 0.00 0.00 +0.342 C BRANCH 26 27 ATOM 27 C LIG 1 -6.151 1.144 -0.927 0.00 0.00 +0.424 C ATOM 28 F LIG 1 -5.701 1.882 -1.965 0.00 0.00 -0.167 F ATOM 29 F LIG 1 -6.208 -0.145 -1.324 0.00 0.00 -0.167 F ATOM 30 F LIG 1 -7.421 1.540 -0.672 0.00 0.00 -0.167 F ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 TORSDOF 9