REMARK Name = BDB029167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.438 0.276 2.951 0.00 0.00 +0.219 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.446 0.203 1.910 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -4.061 1.277 1.328 0.00 0.00 +0.149 A ATOM 4 C LIG 1 -4.943 0.802 0.380 0.00 0.00 +0.091 A ATOM 5 C LIG 1 -5.692 1.771 -0.395 0.00 0.00 +0.263 A ATOM 6 N LIG 1 -5.400 3.096 -0.049 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -4.484 3.415 0.943 0.00 0.00 +0.204 A ATOM 8 C LIG 1 -6.082 4.143 -0.779 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -6.503 1.455 -1.260 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -4.873 -0.621 0.389 0.00 0.00 +0.017 A ATOM 11 N LIG 1 -3.796 2.566 1.649 0.00 0.00 -0.219 NA ATOM 12 C LIG 1 -3.940 -0.955 1.359 0.00 0.00 +0.097 A BRANCH 10 13 ATOM 13 C LIG 1 -5.589 -1.622 -0.388 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -4.919 -2.706 -0.970 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -3.589 -2.838 -0.847 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -5.622 -3.668 -1.688 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -4.971 -4.713 -2.232 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -7.003 -3.579 -1.843 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -7.692 -2.500 -1.280 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -6.980 -1.526 -0.555 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -9.159 -2.346 -1.461 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -9.728 -2.582 -2.518 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -9.863 -1.911 -0.371 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -10.870 -1.904 -0.470 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -9.475 -1.884 0.560 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -7.658 -4.577 -2.511 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -6.993 -5.188 -2.879 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 10 13 ENDBRANCH 1 2 BRANCH 1 30 ATOM 28 N LIG 1 -0.873 1.855 1.973 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.690 2.470 2.028 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.059 0.544 2.378 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.220 -0.352 2.331 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.541 2.312 0.480 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.495 3.625 0.157 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.370 4.326 0.425 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.249 3.782 1.020 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.119 4.790 1.313 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.279 2.431 1.373 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.447 1.707 1.103 0.00 0.00 +0.068 A BRANCH 32 43 ATOM 39 N LIG 1 6.295 0.212 0.637 0.00 0.00 -0.294 NA ATOM 40 C LIG 1 5.250 -0.274 -0.293 0.00 0.00 +0.107 C ATOM 41 C LIG 1 3.793 0.147 0.085 0.00 0.00 +0.086 C ATOM 42 C LIG 1 2.854 -0.431 -0.981 0.00 0.00 +0.029 C ATOM 43 N LIG 1 3.689 1.622 0.141 0.00 0.00 -0.310 N ATOM 44 C LIG 1 4.952 2.363 0.304 0.00 0.00 +0.122 C ATOM 45 C LIG 1 5.945 1.549 1.167 0.00 0.00 +0.103 C BRANCH 39 46 ATOM 46 C LIG 1 7.626 0.229 0.007 0.00 0.00 +0.127 C BRANCH 46 50 ATOM 47 C LIG 1 9.523 -4.768 -0.238 0.00 0.00 +0.051 C ATOM 48 C LIG 1 8.972 -3.428 -0.586 0.00 0.00 -0.013 A ATOM 49 S LIG 1 8.630 -2.299 0.655 0.00 0.00 -0.097 S ATOM 50 C LIG 1 8.086 -1.124 -0.465 0.00 0.00 +0.004 A ATOM 51 C LIG 1 8.165 -1.591 -1.764 0.00 0.00 +0.013 A ATOM 52 C LIG 1 8.672 -2.921 -1.832 0.00 0.00 +0.011 A ENDBRANCH 46 50 ENDBRANCH 39 46 ENDBRANCH 32 43 ENDBRANCH 28 37 ENDBRANCH 1 30 TORSDOF 9