REMARK Name = BDB047923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.800 -2.582 0.735 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -1.916 -2.221 2.077 0.00 0.00 +0.128 A ATOM 3 F LIG 1 -3.096 -2.328 2.705 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -0.821 -1.751 2.794 0.00 0.00 +0.042 A ATOM 5 C LIG 1 0.427 -1.643 2.174 0.00 0.00 +0.048 A ATOM 6 C LIG 1 0.576 -2.014 0.838 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -0.540 -2.471 0.126 0.00 0.00 +0.053 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.997 -3.063 -0.042 0.00 0.00 +0.149 C BRANCH 8 10 ATOM 9 C LIG 1 -3.575 -1.406 -1.816 0.00 0.00 +0.404 C ATOM 10 N LIG 1 -3.795 -1.965 -0.573 0.00 0.00 -0.252 N ATOM 11 O LIG 1 -4.318 -0.573 -2.319 0.00 0.00 -0.226 OA BRANCH 9 12 ATOM 12 O LIG 1 -2.438 -1.863 -2.408 0.00 0.00 -0.450 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.090 -1.253 -3.661 0.00 0.00 +0.234 C BRANCH 13 14 ATOM 14 C LIG 1 -1.332 0.048 -3.409 0.00 0.00 +0.041 C BRANCH 14 16 ATOM 15 C LIG 1 -0.186 2.033 -4.453 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -0.878 0.703 -4.710 0.00 0.00 -0.000 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 9 12 BRANCH 10 17 ATOM 17 C LIG 1 -5.019 -1.596 0.138 0.00 0.00 +0.231 C BRANCH 17 18 ATOM 18 C LIG 1 -6.173 -2.515 -0.239 0.00 0.00 +0.322 C ATOM 19 O LIG 1 -6.104 -3.599 -0.798 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -7.370 -2.038 0.171 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 -8.012 -2.710 -0.143 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 6 22 ATOM 22 O LIG 1 1.731 -1.971 0.107 0.00 0.00 -0.486 OA BRANCH 22 23 ATOM 23 C LIG 1 2.950 -1.645 0.787 0.00 0.00 +0.288 C BRANCH 23 24 ATOM 24 C LIG 1 3.165 -0.180 0.942 0.00 0.00 +0.120 A ATOM 25 C LIG 1 3.065 0.819 -0.003 0.00 0.00 +0.129 A ATOM 26 C LIG 1 2.723 0.856 -1.436 0.00 0.00 +0.088 C ATOM 27 O LIG 1 3.361 2.005 0.604 0.00 0.00 -0.440 OA ATOM 28 C LIG 1 3.627 1.665 1.905 0.00 0.00 +0.228 A ATOM 29 N LIG 1 3.514 0.373 2.158 0.00 0.00 -0.210 NA BRANCH 28 30 ATOM 30 C LIG 1 3.969 2.757 2.814 0.00 0.00 +0.037 A ATOM 31 C LIG 1 4.069 4.086 2.371 0.00 0.00 +0.014 A ATOM 32 C LIG 1 4.391 5.115 3.263 0.00 0.00 +0.021 A ATOM 33 C LIG 1 4.626 4.820 4.604 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 5.029 6.084 5.699 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 4.531 3.508 5.064 0.00 0.00 +0.021 A ATOM 36 C LIG 1 4.199 2.484 4.173 0.00 0.00 +0.014 A ENDBRANCH 28 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 6 22 TORSDOF 13