REMARK Name = BDB015683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.969 0.348 -0.029 0.00 0.00 +0.081 A ATOM 2 N LIG 1 -1.440 1.346 0.742 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 -0.779 1.594 1.885 0.00 0.00 +0.326 A ATOM 4 N LIG 1 0.298 0.927 2.316 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 0.710 -0.069 1.529 0.00 0.00 +0.145 A ATOM 6 C LIG 1 0.151 -0.378 0.314 0.00 0.00 +0.073 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 -2.880 -2.794 -3.253 0.00 0.00 +0.152 C ATOM 8 N LIG 1 -2.649 -1.406 -2.884 0.00 0.00 -0.318 N ATOM 9 C LIG 1 -3.143 -0.395 -3.705 0.00 0.00 +0.251 A ATOM 10 O LIG 1 -3.755 -0.570 -4.755 0.00 0.00 -0.268 OA ATOM 11 C LIG 1 -2.893 0.993 -3.237 0.00 0.00 +0.071 A ATOM 12 C LIG 1 -2.219 1.213 -2.102 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -1.703 0.117 -1.295 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -1.957 -1.140 -1.710 0.00 0.00 +0.098 A ENDBRANCH 1 13 BRANCH 5 15 ATOM 15 N LIG 1 1.906 -0.639 2.024 0.00 0.00 -0.204 N ATOM 16 H LIG 1 2.107 -0.260 2.952 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 2.089 -2.307 2.023 0.00 0.00 +0.044 S ATOM 18 O LIG 1 2.575 -2.661 3.339 0.00 0.00 -0.155 OA ATOM 19 O LIG 1 0.919 -2.941 1.455 0.00 0.00 -0.155 OA BRANCH 17 20 ATOM 20 C LIG 1 3.442 -2.507 0.865 0.00 0.00 +0.189 C BRANCH 20 21 ATOM 21 C LIG 1 4.741 -1.868 1.349 0.00 0.00 +0.033 C BRANCH 21 22 ATOM 22 C LIG 1 5.851 -1.841 0.293 0.00 0.00 +0.115 C BRANCH 22 23 ATOM 23 C LIG 1 6.301 -3.208 -0.178 0.00 0.00 +0.390 C ATOM 24 F LIG 1 7.349 -3.096 -1.023 0.00 0.00 -0.171 F ATOM 25 F LIG 1 6.681 -3.983 0.856 0.00 0.00 -0.171 F ATOM 26 F LIG 1 5.312 -3.845 -0.840 0.00 0.00 -0.171 F ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 5 15 BRANCH 3 27 ATOM 27 O LIG 1 -1.212 2.611 2.727 0.00 0.00 -0.419 OA BRANCH 27 28 ATOM 28 C LIG 1 -2.259 3.362 2.256 0.00 0.00 +0.185 A ATOM 29 C LIG 1 -3.567 3.112 2.675 0.00 0.00 +0.086 A ATOM 30 CL LIG 1 -3.929 1.834 3.775 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -4.615 3.907 2.201 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -4.356 4.958 1.316 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.047 5.218 0.911 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -2.008 4.423 1.386 0.00 0.00 +0.167 A ATOM 35 F LIG 1 -0.754 4.689 0.992 0.00 0.00 -0.202 F ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 9