REMARK Name = BDB050112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.375 4.095 1.762 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -3.785 3.097 0.709 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -2.931 2.932 -0.371 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -3.397 2.110 -1.499 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -2.224 1.500 -2.302 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -1.364 2.608 -2.811 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -0.630 2.189 -3.385 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -0.761 3.276 -1.642 0.00 0.00 +0.076 C ATOM 9 C LIG 1 0.199 2.308 -0.909 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -0.251 0.853 -0.884 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -1.421 0.507 -1.471 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -1.847 3.867 -0.697 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -4.825 2.451 0.843 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 0.720 -0.087 -0.278 0.00 0.00 -0.021 A ATOM 15 C LIG 1 1.182 -1.203 -0.987 0.00 0.00 +0.008 A ATOM 16 C LIG 1 2.131 -2.067 -0.431 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.656 -1.825 0.843 0.00 0.00 -0.047 A ATOM 18 C LIG 1 2.210 -0.705 1.552 0.00 0.00 +0.004 A ATOM 19 C LIG 1 1.260 0.157 0.993 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 3.695 -2.746 1.434 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 5.034 -2.716 0.695 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 5.726 -1.357 0.761 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 6.989 -1.479 0.086 0.00 0.00 -0.489 OA BRANCH 23 24 ATOM 24 C LIG 1 7.604 -0.257 -0.021 0.00 0.00 +0.157 A ATOM 25 C LIG 1 7.381 0.551 -1.146 0.00 0.00 +0.087 A ATOM 26 CL LIG 1 6.309 0.066 -2.411 0.00 0.00 -0.080 Cl ATOM 27 C LIG 1 8.034 1.776 -1.271 0.00 0.00 +0.062 A ATOM 28 C LIG 1 8.922 2.178 -0.281 0.00 0.00 +0.126 A ATOM 29 F LIG 1 9.551 3.354 -0.401 0.00 0.00 -0.205 F ATOM 30 C LIG 1 9.179 1.380 0.828 0.00 0.00 +0.062 A ATOM 31 C LIG 1 8.525 0.156 0.953 0.00 0.00 +0.087 A ATOM 32 CL LIG 1 8.887 -0.824 2.328 0.00 0.00 -0.080 Cl ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 33 ATOM 33 C LIG 1 -1.916 -0.897 -1.597 0.00 0.00 +0.245 C ATOM 34 N LIG 1 -2.713 -1.422 -0.582 0.00 0.00 -0.290 N ATOM 35 O LIG 1 -1.647 -1.502 -2.636 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.985 -0.759 0.674 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -3.200 -1.495 1.977 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -1.958 -0.698 1.773 0.00 0.00 +0.024 C ENDBRANCH 34 36 BRANCH 34 39 ATOM 39 C LIG 1 -3.406 -2.686 -0.863 0.00 0.00 +0.145 C BRANCH 39 40 ATOM 40 C LIG 1 -4.918 -2.611 -0.740 0.00 0.00 -0.010 A ATOM 41 C LIG 1 -5.732 -1.900 -1.646 0.00 0.00 +0.064 A ATOM 42 CL LIG 1 -5.029 -1.099 -3.014 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -7.126 -1.861 -1.456 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 -8.190 -1.005 -2.522 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 -7.713 -2.533 -0.382 0.00 0.00 +0.021 A ATOM 46 C LIG 1 -6.921 -3.254 0.506 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -5.539 -3.296 0.325 0.00 0.00 +0.007 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 11 33 TORSDOF 10