REMARK Name = BDB047705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.091 -2.114 -3.425 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.681 -1.575 -3.185 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 0.748 -0.546 -2.199 0.00 0.00 -0.492 OA BRANCH 3 7 ATOM 4 C LIG 1 -2.714 1.217 -0.659 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.437 1.517 -0.171 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.309 0.904 -0.720 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.433 -0.016 -1.763 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -1.699 -0.307 -2.265 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -2.831 0.307 -1.717 0.00 0.00 +0.007 A BRANCH 4 10 ATOM 10 C LIG 1 -3.941 1.868 -0.062 0.00 0.00 +0.053 C BRANCH 10 11 ATOM 11 C LIG 1 -4.603 1.141 1.144 0.00 0.00 +0.068 C ATOM 12 C LIG 1 -3.621 1.032 2.327 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 13 C LIG 1 -5.882 -1.010 1.842 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -5.123 -0.266 0.746 0.00 0.00 +0.015 C ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 C LIG 1 -5.765 2.036 1.569 0.00 0.00 +0.311 C ATOM 16 O LIG 1 -5.814 2.751 2.557 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.801 2.024 0.707 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -7.447 2.643 1.108 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 2.519 -3.170 -2.400 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 2.271 -2.804 -1.047 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 3.083 -1.900 -0.422 0.00 0.00 +0.142 A ATOM 22 C LIG 1 2.654 -1.429 0.830 0.00 0.00 +0.083 A ATOM 23 CL LIG 1 1.174 -1.982 1.540 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 3.407 -0.488 1.550 0.00 0.00 +0.035 A ATOM 25 C LIG 1 4.613 0.003 1.039 0.00 0.00 +0.031 A ATOM 26 C LIG 1 5.027 -0.487 -0.201 0.00 0.00 +0.143 A ATOM 27 O LIG 1 6.231 -0.058 -0.794 0.00 0.00 -0.422 OA ATOM 28 C LIG 1 7.048 0.869 -0.174 0.00 0.00 +0.338 A ATOM 29 C LIG 1 6.598 1.379 1.127 0.00 0.00 +0.105 A ATOM 30 O LIG 1 8.100 1.256 -0.668 0.00 0.00 -0.245 OA ATOM 31 C LIG 1 5.459 0.993 1.724 0.00 0.00 +0.072 A ATOM 32 C LIG 1 4.288 -1.425 -0.931 0.00 0.00 +0.094 A BRANCH 31 33 ATOM 33 C LIG 1 5.044 1.547 3.053 0.00 0.00 +0.418 C ATOM 34 F LIG 1 3.848 2.183 2.985 0.00 0.00 -0.166 F ATOM 35 F LIG 1 5.934 2.450 3.540 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.927 0.575 3.992 0.00 0.00 -0.166 F ENDBRANCH 31 33 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12