REMARK Name = BDB052219 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.654 0.199 -3.069 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.075 0.545 -1.850 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.221 1.071 -1.809 0.00 0.00 +0.007 A ATOM 4 C LIG 1 0.957 1.259 -2.985 0.00 0.00 -0.045 A ATOM 5 C LIG 1 0.371 0.911 -4.207 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.923 0.387 -4.245 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.905 -0.318 -3.259 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.723 -0.572 -2.114 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.500 0.680 -1.710 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -4.035 2.069 1.320 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -5.000 1.087 0.798 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -5.223 0.497 -0.428 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -6.285 -0.373 -0.333 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.670 -0.283 0.927 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -5.922 0.589 1.675 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -7.758 -0.977 1.612 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -8.567 -1.872 0.897 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -9.616 -2.549 1.524 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -9.869 -2.339 2.878 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.074 -1.455 3.604 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.025 -0.777 2.975 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 2.366 1.805 -2.935 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 3.416 0.726 -2.571 0.00 0.00 +0.170 C BRANCH 23 24 ATOM 24 N LIG 1 3.423 0.363 -1.132 0.00 0.00 -0.287 NA ATOM 25 C LIG 1 4.035 -0.947 -0.854 0.00 0.00 +0.104 C ATOM 26 C LIG 1 4.327 -1.190 0.646 0.00 0.00 +0.120 C ATOM 27 N LIG 1 5.263 -0.179 1.160 0.00 0.00 -0.327 N ATOM 28 C LIG 1 5.277 1.123 0.469 0.00 0.00 +0.120 C ATOM 29 C LIG 1 3.916 1.410 -0.211 0.00 0.00 +0.104 C BRANCH 27 30 ATOM 30 C LIG 1 6.100 -0.441 2.233 0.00 0.00 +0.031 A ATOM 31 C LIG 1 7.261 0.312 2.469 0.00 0.00 +0.043 A ATOM 32 C LIG 1 8.103 0.043 3.553 0.00 0.00 +0.043 A ATOM 33 CL LIG 1 9.518 0.996 3.792 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 7.811 -0.986 4.439 0.00 0.00 +0.020 A ATOM 35 C LIG 1 6.669 -1.749 4.234 0.00 0.00 +0.003 A ATOM 36 C LIG 1 5.830 -1.476 3.146 0.00 0.00 +0.023 A ENDBRANCH 27 30 ENDBRANCH 23 24 BRANCH 23 37 ATOM 37 C LIG 1 4.797 1.196 -3.060 0.00 0.00 +0.322 C ATOM 38 O LIG 1 5.238 2.329 -2.915 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 5.526 0.224 -3.660 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 5.088 -0.647 -3.687 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 23 37 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11