REMARK Name = BDB047714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.514 -1.045 -0.575 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -4.265 -0.004 0.941 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -3.729 -1.289 1.090 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.466 -1.589 0.577 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -1.724 -0.619 -0.101 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -2.243 0.669 -0.233 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.507 0.974 0.283 0.00 0.00 +0.007 A BRANCH 2 8 ATOM 8 C LIG 1 -5.655 0.311 1.452 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 -6.756 -0.102 0.454 0.00 0.00 +0.132 C BRANCH 9 10 ATOM 10 C LIG 1 -8.136 -0.194 1.090 0.00 0.00 -0.033 A ATOM 11 C LIG 1 -8.635 0.814 1.932 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -9.912 0.709 2.488 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -10.709 -0.400 2.206 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -10.232 -1.403 1.365 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -8.956 -1.300 0.807 0.00 0.00 +0.004 A ENDBRANCH 9 10 BRANCH 9 17 ATOM 16 O LIG 1 -6.870 0.440 -1.928 0.00 0.00 -0.250 OA ATOM 17 C LIG 1 -6.789 0.803 -0.764 0.00 0.00 +0.313 C BRANCH 17 18 ATOM 18 O LIG 1 -6.784 2.122 -0.479 0.00 0.00 -0.480 OA ATOM 19 H LIG 1 -6.873 2.539 -1.364 0.00 0.00 +0.295 HD ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 0.117 -0.218 -1.556 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 1.272 -1.006 -2.175 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 2.400 -1.264 -1.180 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 3.034 -0.018 -0.883 0.00 0.00 -0.490 OA BRANCH 23 24 ATOM 24 C LIG 1 4.310 -0.093 -0.395 0.00 0.00 +0.139 A ATOM 25 C LIG 1 5.194 0.945 -0.723 0.00 0.00 +0.086 A ATOM 26 CL LIG 1 4.689 2.273 -1.710 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 6.510 0.929 -0.268 0.00 0.00 +0.070 A ATOM 28 C LIG 1 6.950 -0.128 0.532 0.00 0.00 +0.130 A ATOM 29 C LIG 1 6.065 -1.136 0.908 0.00 0.00 +0.050 A ATOM 30 C LIG 1 4.749 -1.123 0.443 0.00 0.00 +0.051 A BRANCH 28 31 ATOM 31 O LIG 1 8.227 -0.199 1.040 0.00 0.00 -0.456 OA BRANCH 31 32 ATOM 32 C LIG 1 9.252 0.078 0.162 0.00 0.00 +0.129 A ATOM 33 C LIG 1 9.428 -0.657 -1.015 0.00 0.00 +0.049 A ATOM 34 C LIG 1 10.479 -0.337 -1.877 0.00 0.00 +0.042 A ATOM 35 C LIG 1 11.347 0.699 -1.545 0.00 0.00 +0.124 A ATOM 36 F LIG 1 12.345 1.017 -2.382 0.00 0.00 -0.205 F ATOM 37 C LIG 1 11.189 1.419 -0.364 0.00 0.00 +0.042 A ATOM 38 C LIG 1 10.142 1.100 0.502 0.00 0.00 +0.049 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13