REMARK Name = BDB017997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.650 1.042 -0.278 0.00 0.00 -0.281 NA ATOM 2 C LIG 1 -1.854 -0.206 -1.069 0.00 0.00 +0.134 C ATOM 3 C LIG 1 -3.039 -1.044 -0.651 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -3.881 -1.238 -1.749 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -5.042 -1.977 -1.675 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.356 -2.541 -0.437 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.523 -2.359 0.680 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -6.795 -3.473 -0.275 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.382 -0.581 -2.865 0.00 0.00 -0.283 N ATOM 10 H LIG 1 -3.814 -0.557 -3.776 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.351 -1.603 0.578 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -2.189 0.076 -2.578 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -1.550 0.752 -3.371 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 -0.500 -0.934 -0.892 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.536 0.210 -0.933 0.00 0.00 +0.103 C ATOM 16 C LIG 1 1.759 -0.113 -0.067 0.00 0.00 +0.225 C ATOM 17 O LIG 1 2.157 -1.277 -0.014 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 2.430 0.980 0.499 0.00 0.00 -0.271 N ATOM 19 C LIG 1 1.848 2.314 0.384 0.00 0.00 +0.115 C ATOM 20 C LIG 1 0.345 2.247 0.586 0.00 0.00 +0.039 C ATOM 21 C LIG 1 -0.264 1.467 -0.568 0.00 0.00 +0.072 C ENDROOT BRANCH 14 22 ATOM 22 C LIG 1 -0.254 -2.122 -1.814 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.526 -3.418 -1.344 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.988 -3.578 -0.093 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.332 -4.541 -2.150 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.683 -6.119 -1.557 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 0.139 -4.390 -3.451 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.414 -3.114 -3.939 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.218 -1.990 -3.129 0.00 0.00 +0.007 A ENDBRANCH 14 22 BRANCH 18 30 ATOM 30 C LIG 1 3.692 0.844 1.177 0.00 0.00 +0.036 A ATOM 31 C LIG 1 4.605 1.914 1.212 0.00 0.00 +0.025 A ATOM 32 C LIG 1 5.837 1.800 1.866 0.00 0.00 +0.029 A ATOM 33 C LIG 1 6.173 0.604 2.495 0.00 0.00 +0.088 A ATOM 34 C LIG 1 5.281 -0.465 2.497 0.00 0.00 +0.029 A ATOM 35 C LIG 1 4.054 -0.342 1.834 0.00 0.00 +0.025 A BRANCH 33 36 ATOM 36 S LIG 1 7.729 0.445 3.336 0.00 0.00 -0.006 S ATOM 37 O LIG 1 8.300 1.773 3.457 0.00 0.00 -0.170 OA ATOM 38 O LIG 1 7.506 -0.379 4.508 0.00 0.00 -0.170 OA ATOM 39 C LIG 1 8.723 -0.472 2.187 0.00 0.00 +0.200 C ENDBRANCH 33 36 ENDBRANCH 18 30 BRANCH 1 40 ATOM 40 C LIG 1 -2.617 2.127 -0.489 0.00 0.00 +0.089 C BRANCH 40 43 ATOM 41 C LIG 1 -6.005 3.172 1.075 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -4.527 2.985 1.077 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -3.899 1.883 0.250 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -3.918 1.790 1.759 0.00 0.00 +0.008 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 5