REMARK Name = BDB047718 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.154 1.632 -2.837 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.794 1.387 -1.669 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -1.011 -0.023 -1.561 0.00 0.00 -0.492 OA BRANCH 3 7 ATOM 4 C LIG 1 -3.999 -1.488 0.969 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.527 -0.184 1.162 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.531 0.345 0.337 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.990 -0.424 -0.693 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -2.438 -1.732 -0.874 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.437 -2.260 -0.055 0.00 0.00 +0.007 A BRANCH 4 10 ATOM 10 C LIG 1 -5.085 -2.061 1.850 0.00 0.00 +0.049 C BRANCH 10 11 ATOM 11 C LIG 1 -6.526 -1.883 1.333 0.00 0.00 +0.102 C BRANCH 11 12 ATOM 12 C LIG 1 -6.702 -2.654 0.038 0.00 0.00 +0.308 C ATOM 13 O LIG 1 -6.552 -3.860 -0.086 0.00 0.00 -0.251 OA BRANCH 12 14 ATOM 14 O LIG 1 -7.043 -1.911 -1.027 0.00 0.00 -0.480 OA ATOM 15 H LIG 1 -7.083 -2.551 -1.766 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -7.008 -0.421 1.242 0.00 0.00 +0.015 C BRANCH 16 18 ATOM 17 C LIG 1 -8.020 -0.236 3.583 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -7.044 0.345 2.570 0.00 0.00 -0.003 C ENDBRANCH 16 18 ENDBRANCH 11 16 ENDBRANCH 10 11 ENDBRANCH 4 10 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.561 1.113 -2.553 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 2.141 1.934 -1.531 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 3.500 1.857 -1.391 0.00 0.00 +0.139 A ATOM 22 C LIG 1 4.168 2.997 -0.918 0.00 0.00 +0.086 A ATOM 23 CL LIG 1 3.318 4.464 -0.576 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 5.552 2.987 -0.736 0.00 0.00 +0.070 A ATOM 25 C LIG 1 6.273 1.827 -1.000 0.00 0.00 +0.130 A ATOM 26 C LIG 1 5.621 0.686 -1.473 0.00 0.00 +0.050 A ATOM 27 C LIG 1 4.237 0.698 -1.657 0.00 0.00 +0.051 A BRANCH 25 28 ATOM 28 O LIG 1 7.635 1.906 -0.846 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 8.278 0.842 -0.262 0.00 0.00 +0.129 A ATOM 30 C LIG 1 7.860 0.277 0.948 0.00 0.00 +0.049 A ATOM 31 C LIG 1 8.595 -0.770 1.512 0.00 0.00 +0.042 A ATOM 32 C LIG 1 9.742 -1.224 0.871 0.00 0.00 +0.124 A ATOM 33 F LIG 1 10.452 -2.216 1.418 0.00 0.00 -0.205 F ATOM 34 C LIG 1 10.173 -0.653 -0.324 0.00 0.00 +0.042 A ATOM 35 C LIG 1 9.441 0.392 -0.890 0.00 0.00 +0.049 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 14