REMARK Name = BDB009858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.062 0.470 0.199 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.333 -0.091 0.732 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.631 0.587 0.191 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.310 1.887 -0.548 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.276 1.655 -1.661 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.927 3.027 -2.285 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.013 1.109 -1.034 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.087 1.219 -1.628 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.442 -1.610 0.579 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.067 -2.355 1.597 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.220 -3.739 1.486 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.758 -4.396 0.350 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.948 -6.099 0.207 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.146 -3.679 -0.674 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.995 -2.294 -0.562 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.668 0.820 1.287 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.430 1.699 2.356 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.392 1.879 3.351 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.076 2.954 4.657 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.601 1.191 3.299 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.851 0.318 2.243 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.893 0.133 1.244 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.246 0.236 0.918 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.052 0.359 2.421 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.984 -0.225 3.462 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.599 -0.774 3.321 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.963 -1.012 0.406 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.760 -0.928 0.446 0.00 0.00 -0.024 S ATOM 29 O LIG 1 4.163 0.105 1.382 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.195 -2.295 0.693 0.00 0.00 -0.174 OA BRANCH 28 31 ATOM 31 C LIG 1 4.403 -0.459 -1.230 0.00 0.00 +0.082 C ATOM 32 C LIG 1 3.603 -1.185 -2.326 0.00 0.00 +0.035 C ATOM 33 C LIG 1 5.861 -0.957 -1.320 0.00 0.00 +0.035 C BRANCH 31 35 ATOM 34 C LIG 1 5.456 1.917 -0.883 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.318 1.074 -1.451 0.00 0.00 +0.025 C ENDBRANCH 31 35 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.702 0.671 -2.773 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -2.854 1.126 -3.630 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.775 1.856 -3.307 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.815 0.574 -4.859 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -3.608 0.927 -5.314 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11