REMARK Name = BDB026780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.035 0.869 0.412 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -0.982 0.161 -0.487 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.347 -0.179 0.201 0.00 0.00 +0.174 C ATOM 4 O LIG 1 -2.930 1.056 0.660 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 -2.097 1.725 1.603 0.00 0.00 +0.215 C ATOM 6 C LIG 1 -0.604 1.881 1.208 0.00 0.00 +0.246 C ATOM 7 O LIG 1 0.046 2.839 1.640 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.468 -0.981 -1.356 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -0.457 -0.824 -2.757 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -0.024 -1.852 -3.599 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.396 -3.060 -3.055 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.946 -4.320 -4.087 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 0.381 -3.247 -1.679 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.048 -2.214 -0.837 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -2.462 -1.228 1.298 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -1.445 -1.507 2.225 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -1.637 -2.462 3.228 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -0.368 -2.792 4.342 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.843 -3.146 3.336 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.870 -2.870 2.438 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.683 -1.917 1.434 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.385 1.105 0.025 0.00 0.00 +0.164 C BRANCH 22 23 ATOM 23 C LIG 1 2.192 -0.155 0.061 0.00 0.00 +0.238 A ATOM 24 O LIG 1 2.881 -0.534 -1.064 0.00 0.00 -0.423 OA ATOM 25 C LIG 1 3.497 -1.679 -0.638 0.00 0.00 +0.214 A ATOM 26 C LIG 1 4.341 -2.391 -1.612 0.00 0.00 +0.111 C ATOM 27 N LIG 1 3.219 -1.976 0.612 0.00 0.00 -0.113 NA ATOM 28 N LIG 1 2.377 -0.985 1.069 0.00 0.00 -0.110 NA ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 C LIG 1 1.507 1.932 -1.271 0.00 0.00 +0.032 C BRANCH 29 31 ATOM 30 C LIG 1 2.934 3.462 -2.678 0.00 0.00 +0.004 C ATOM 31 C LIG 1 2.856 2.650 -1.395 0.00 0.00 -0.001 C ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -2.691 3.115 1.838 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 C LIG 1 -2.514 3.545 3.268 0.00 0.00 +0.308 C ATOM 34 O LIG 1 -3.425 3.563 4.082 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.258 3.920 3.588 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -0.592 3.807 2.866 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 9