REMARK Name = BDB045864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.825 -0.746 -0.108 0.00 0.00 +0.097 A ATOM 2 C LIG 1 0.688 -2.116 -0.025 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -0.684 -2.344 0.088 0.00 0.00 -0.296 N ATOM 4 C LIG 1 -1.223 -3.627 0.217 0.00 0.00 +0.093 A ATOM 5 C LIG 1 -0.408 -4.694 0.221 0.00 0.00 +0.018 A ATOM 6 C LIG 1 1.022 -4.487 0.075 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.299 -1.105 0.034 0.00 0.00 +0.187 A ATOM 8 C LIG 1 1.548 -3.253 -0.046 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -0.405 -0.135 -0.088 0.00 0.00 -0.224 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.406 1.532 -0.516 0.00 0.00 +0.059 A ATOM 11 C LIG 1 4.359 0.464 0.388 0.00 0.00 +0.015 A ATOM 12 C LIG 1 3.189 -0.290 0.529 0.00 0.00 +0.011 A ATOM 13 C LIG 1 2.056 0.010 -0.239 0.00 0.00 +0.002 A ATOM 14 C LIG 1 2.104 1.090 -1.131 0.00 0.00 +0.011 A ATOM 15 C LIG 1 3.273 1.845 -1.275 0.00 0.00 +0.015 A BRANCH 10 17 ATOM 16 O LIG 1 6.693 2.086 -0.008 0.00 0.00 -0.245 OA ATOM 17 C LIG 1 5.669 2.301 -0.630 0.00 0.00 +0.337 C BRANCH 17 18 ATOM 18 O LIG 1 5.591 3.305 -1.522 0.00 0.00 -0.477 OA ATOM 19 H LIG 1 6.480 3.716 -1.490 0.00 0.00 +0.295 HD ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 13 BRANCH 7 20 ATOM 20 C LIG 1 -2.722 -0.844 0.109 0.00 0.00 +0.230 C ATOM 21 O LIG 1 -3.598 -1.676 0.337 0.00 0.00 -0.283 OA BRANCH 20 22 ATOM 22 C LIG 1 -3.169 0.556 -0.052 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -3.643 1.264 1.069 0.00 0.00 +0.067 A ATOM 24 C LIG 1 -4.083 2.589 0.892 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -4.046 3.192 -0.365 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -3.583 2.476 -1.468 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -3.150 1.157 -1.319 0.00 0.00 +0.052 A ATOM 28 CL LIG 1 -2.650 0.314 -2.744 0.00 0.00 -0.083 Cl BRANCH 23 29 ATOM 29 C LIG 1 -3.711 0.626 2.433 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.625 -0.136 2.734 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -4.800 -0.173 2.585 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.793 1.546 3.438 0.00 0.00 -0.166 F ENDBRANCH 23 29 ENDBRANCH 20 22 ENDBRANCH 7 20 TORSDOF 6