REMARK Name = BDB055992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.053 -0.470 0.072 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.168 0.769 -0.739 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.288 1.532 -0.237 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.166 1.020 -0.737 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.198 -1.272 -0.375 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 1.149 -1.413 -1.799 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.752 -0.570 -2.112 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.508 -0.561 -0.001 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.748 -1.488 -0.024 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.921 -0.808 0.702 0.00 0.00 +0.222 C ATOM 11 N LIG 1 5.293 0.405 0.162 0.00 0.00 -0.270 N ATOM 12 H LIG 1 4.789 0.737 -0.645 0.00 0.00 +0.156 HD ATOM 13 O LIG 1 5.429 -1.365 1.672 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 6.327 1.226 0.629 0.00 0.00 +0.125 A ATOM 15 N LIG 1 7.054 0.880 1.708 0.00 0.00 -0.237 NA ATOM 16 C LIG 1 8.039 1.719 2.106 0.00 0.00 +0.151 A ATOM 17 C LIG 1 8.332 2.906 1.466 0.00 0.00 +0.142 A ATOM 18 F LIG 1 9.317 3.700 1.903 0.00 0.00 -0.204 F ATOM 19 C LIG 1 7.583 3.264 0.358 0.00 0.00 +0.043 A ATOM 20 C LIG 1 6.564 2.411 -0.069 0.00 0.00 +0.046 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 22 ATOM 21 C LIG 1 4.405 -1.090 -2.519 0.00 0.00 +0.008 C ATOM 22 C LIG 1 4.135 -2.096 -1.398 0.00 0.00 -0.005 C ATOM 23 C LIG 1 5.329 -3.052 -1.271 0.00 0.00 +0.008 C ENDBRANCH 9 22 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 -1.350 -1.323 -0.099 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 N LIG 1 -2.583 -0.536 0.116 0.00 0.00 -0.286 NA ATOM 26 C LIG 1 -3.818 -1.083 -0.515 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -3.834 -0.554 -1.964 0.00 0.00 +0.029 C ATOM 28 C LIG 1 -3.878 -2.627 -0.553 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -5.121 -0.600 0.215 0.00 0.00 +0.135 C ATOM 30 N LIG 1 -4.997 0.718 0.843 0.00 0.00 -0.267 N ATOM 31 C LIG 1 -3.866 0.914 1.651 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -3.697 1.861 2.420 0.00 0.00 -0.274 OA ATOM 33 C LIG 1 -2.799 -0.185 1.530 0.00 0.00 +0.181 C BRANCH 30 34 ATOM 34 C LIG 1 -6.197 1.481 1.041 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -7.033 1.881 -0.022 0.00 0.00 +0.062 A ATOM 36 CL LIG 1 -6.618 1.658 -1.688 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -8.222 2.581 0.228 0.00 0.00 +0.022 A ATOM 38 C LIG 1 -8.593 2.903 1.531 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -7.770 2.537 2.588 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -6.584 1.837 2.345 0.00 0.00 +0.025 A ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11