REMARK Name = BDB047694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.954 1.637 -1.475 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.740 0.791 -1.095 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -0.236 1.646 -0.500 0.00 0.00 -0.492 OA BRANCH 3 7 ATOM 4 C LIG 1 -3.932 0.149 0.761 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.984 -0.740 0.240 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -1.735 -0.284 -0.196 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -1.414 1.070 -0.112 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -2.351 1.958 0.418 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.599 1.505 0.853 0.00 0.00 +0.007 A BRANCH 4 10 ATOM 10 C LIG 1 -5.284 -0.347 1.229 0.00 0.00 +0.053 C BRANCH 10 11 ATOM 11 C LIG 1 -6.420 -0.355 0.171 0.00 0.00 +0.068 C ATOM 12 C LIG 1 -6.691 1.064 -0.365 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 13 C LIG 1 -8.372 -0.140 1.894 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -7.726 -0.950 0.776 0.00 0.00 +0.015 C ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 C LIG 1 -6.045 -1.252 -1.008 0.00 0.00 +0.311 C ATOM 16 O LIG 1 -6.071 -0.958 -2.192 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 -5.710 -2.508 -0.646 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -5.536 -2.951 -1.504 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 4 10 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 2.685 2.183 -0.247 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 3.219 1.125 0.549 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 4.461 0.618 0.282 0.00 0.00 +0.142 A ATOM 22 C LIG 1 4.933 -0.382 1.148 0.00 0.00 +0.125 A ATOM 23 CL LIG 1 3.956 -0.924 2.475 0.00 0.00 -0.076 Cl ATOM 24 C LIG 1 6.199 -0.952 0.938 0.00 0.00 +0.161 A ATOM 25 C LIG 1 7.023 -0.557 -0.120 0.00 0.00 +0.031 A ATOM 26 C LIG 1 8.339 -1.197 -0.278 0.00 0.00 +0.072 A ATOM 27 C LIG 1 8.700 -2.142 0.603 0.00 0.00 +0.105 A ATOM 28 C LIG 1 7.854 -2.576 1.720 0.00 0.00 +0.338 A ATOM 29 O LIG 1 8.236 -3.446 2.491 0.00 0.00 -0.245 OA ATOM 30 C LIG 1 6.538 0.437 -0.978 0.00 0.00 +0.016 A ATOM 31 O LIG 1 6.627 -1.954 1.838 0.00 0.00 -0.421 OA ATOM 32 C LIG 1 5.274 1.016 -0.781 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 33 C LIG 1 9.245 -0.793 -1.402 0.00 0.00 +0.418 C ATOM 34 F LIG 1 9.568 0.524 -1.343 0.00 0.00 -0.166 F ATOM 35 F LIG 1 8.673 -1.007 -2.614 0.00 0.00 -0.166 F ATOM 36 F LIG 1 10.417 -1.479 -1.401 0.00 0.00 -0.166 F ENDBRANCH 26 33 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12