REMARK Name = BDB017854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.938 0.784 1.350 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.455 1.345 0.154 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.352 0.768 -0.450 0.00 0.00 +0.045 A ATOM 4 C LIG 1 0.669 1.159 -1.686 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.392 0.284 -1.884 0.00 0.00 -0.255 N ATOM 6 C LIG 1 -0.462 -0.724 -0.819 0.00 0.00 +0.192 C ATOM 7 O LIG 1 1.016 2.092 -2.385 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.702 -0.341 0.076 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.165 -0.925 1.246 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.280 -0.359 1.876 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.220 -2.160 -1.334 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.052 -3.227 -0.937 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.812 -4.532 -1.380 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.267 -4.793 -2.218 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 0.561 -6.398 -2.761 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.113 -3.762 -2.616 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.874 -2.457 -2.175 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.157 1.374 2.061 0.00 0.00 +0.111 C ATOM 19 C LIG 1 3.841 1.729 3.521 0.00 0.00 +0.049 C BRANCH 18 20 ATOM 20 O LIG 1 4.544 2.607 1.429 0.00 0.00 -0.382 OA ATOM 21 H LIG 1 5.447 2.786 1.758 0.00 0.00 +0.211 HD ENDBRANCH 18 20 BRANCH 18 22 ATOM 22 C LIG 1 5.364 0.409 1.958 0.00 0.00 +0.198 C BRANCH 22 24 ATOM 23 C LIG 1 7.672 0.212 2.425 0.00 0.00 +0.194 C ATOM 24 O LIG 1 6.521 1.042 2.529 0.00 0.00 -0.380 OA ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 5 25 ATOM 25 C LIG 1 -1.326 0.450 -3.009 0.00 0.00 +0.107 C ATOM 26 C LIG 1 -1.728 -0.844 -3.723 0.00 0.00 +0.033 C BRANCH 25 27 ATOM 27 C LIG 1 -2.508 1.356 -2.664 0.00 0.00 -0.027 A ATOM 28 C LIG 1 -2.302 2.745 -2.566 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -3.356 3.613 -2.269 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.634 3.104 -2.071 0.00 0.00 +0.041 A ATOM 31 CL LIG 1 -5.935 4.167 -1.707 0.00 0.00 -0.084 Cl ATOM 32 C LIG 1 -4.864 1.734 -2.165 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -3.807 0.865 -2.453 0.00 0.00 +0.007 A ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 6 34 ATOM 34 O LIG 1 -1.728 -0.669 -0.158 0.00 0.00 -0.347 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.000 0.445 0.688 0.00 0.00 +0.172 C BRANCH 35 36 ATOM 36 C LIG 1 -3.079 0.026 1.672 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -2.994 0.571 3.087 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -2.658 -0.870 2.827 0.00 0.00 +0.012 C BRANCH 36 39 ATOM 39 C LIG 1 -4.446 -0.111 1.039 0.00 0.00 +0.165 C BRANCH 39 40 ATOM 40 O LIG 1 -5.420 -0.594 1.958 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 -5.205 -1.524 2.128 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12