REMARK Name = BDB053276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.050 -1.288 0.328 0.00 0.00 +0.065 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.617 -1.690 0.362 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -2.460 -1.100 -0.099 0.00 0.00 +0.084 A ATOM 4 N LIG 1 -2.769 -0.203 -1.096 0.00 0.00 -0.214 NA ATOM 5 C LIG 1 -4.078 -0.271 -1.211 0.00 0.00 +0.228 A ATOM 6 O LIG 1 -4.661 -1.165 -0.350 0.00 0.00 -0.440 OA BRANCH 5 7 ATOM 7 C LIG 1 -4.974 0.465 -2.103 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -4.571 1.645 -2.766 0.00 0.00 +0.067 A ATOM 9 C LIG 1 -5.480 2.291 -3.633 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -6.766 1.791 -3.837 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -7.167 0.637 -3.179 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -6.281 -0.019 -2.323 0.00 0.00 +0.014 A BRANCH 8 13 ATOM 13 C LIG 1 -3.197 2.253 -2.576 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -2.191 1.510 -3.111 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -2.878 2.492 -1.274 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.083 3.476 -3.184 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 5 7 BRANCH 2 18 ATOM 17 C LIG 1 -4.819 -2.099 2.500 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -3.936 -2.702 1.408 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -4.596 -3.936 0.794 0.00 0.00 +0.015 C ENDBRANCH 2 18 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.560 -0.118 1.180 0.00 0.00 +0.066 C BRANCH 20 21 ATOM 21 C LIG 1 0.868 -0.277 1.568 0.00 0.00 +0.092 A ATOM 22 C LIG 1 2.020 0.173 0.875 0.00 0.00 +0.045 A ATOM 23 C LIG 1 3.070 -0.252 1.666 0.00 0.00 +0.171 A ATOM 24 C LIG 1 4.419 -0.034 1.383 0.00 0.00 +0.095 A ATOM 25 C LIG 1 4.699 0.672 0.211 0.00 0.00 +0.126 A ATOM 26 C LIG 1 3.654 1.102 -0.622 0.00 0.00 +0.046 A ATOM 27 O LIG 1 2.577 -0.909 2.751 0.00 0.00 -0.354 OA ATOM 28 C LIG 1 2.306 0.866 -0.310 0.00 0.00 +0.017 A ATOM 29 N LIG 1 1.192 -0.926 2.695 0.00 0.00 -0.082 NA BRANCH 25 30 ATOM 30 O LIG 1 5.939 0.998 -0.261 0.00 0.00 -0.475 OA BRANCH 30 31 ATOM 31 C LIG 1 7.117 0.961 0.557 0.00 0.00 +0.200 C ATOM 32 C LIG 1 8.217 1.501 -0.378 0.00 0.00 +0.067 C ATOM 33 C LIG 1 6.978 1.933 1.741 0.00 0.00 +0.067 C BRANCH 31 34 ATOM 34 C LIG 1 7.583 -0.455 0.982 0.00 0.00 +0.348 C ATOM 35 O LIG 1 7.101 -1.500 0.566 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 8.617 -0.477 1.859 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 8.986 0.388 2.112 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 10