REMARK Name = BDB055969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.552 -0.410 -0.201 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.896 -1.762 -0.706 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.485 -2.462 -0.085 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.912 -1.864 -0.598 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.837 0.016 -0.747 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.854 -0.198 -2.160 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.336 -1.025 -2.281 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.986 -0.770 -0.093 0.00 0.00 +0.045 C BRANCH 8 10 ATOM 9 C LIG 1 -3.833 -1.152 -1.809 0.00 0.00 +0.017 C ATOM 10 C LIG 1 -3.381 -0.333 -0.596 0.00 0.00 +0.074 C BRANCH 10 11 ATOM 11 C LIG 1 -4.428 -0.462 0.512 0.00 0.00 +0.216 C ATOM 12 N LIG 1 -5.640 0.119 0.194 0.00 0.00 -0.315 N ATOM 13 H LIG 1 -5.652 0.764 -0.585 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -4.220 -1.032 1.578 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.720 0.188 1.160 0.00 0.00 +0.110 C BRANCH 15 16 ATOM 16 C LIG 1 -8.122 0.318 0.520 0.00 0.00 -0.022 C ATOM 17 C LIG 1 -8.411 -0.881 -0.399 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -9.170 0.341 1.649 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -8.246 1.622 -0.287 0.00 0.00 +0.012 C ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 1.657 0.599 -0.646 0.00 0.00 +0.106 C BRANCH 20 21 ATOM 21 N LIG 1 3.032 0.155 -0.290 0.00 0.00 -0.286 NA ATOM 22 C LIG 1 4.117 0.866 -1.015 0.00 0.00 +0.033 C ATOM 23 C LIG 1 3.975 0.702 -2.548 0.00 0.00 +0.029 C ATOM 24 C LIG 1 4.200 2.375 -0.700 0.00 0.00 +0.029 C ATOM 25 C LIG 1 5.448 0.166 -0.633 0.00 0.00 +0.135 C ATOM 26 N LIG 1 5.690 0.083 0.804 0.00 0.00 -0.267 N ATOM 27 C LIG 1 4.637 -0.031 1.703 0.00 0.00 +0.234 C ATOM 28 O LIG 1 4.802 -0.200 2.916 0.00 0.00 -0.274 OA ATOM 29 C LIG 1 3.217 0.214 1.183 0.00 0.00 +0.181 C BRANCH 26 30 ATOM 30 C LIG 1 7.010 -0.291 1.195 0.00 0.00 +0.055 A ATOM 31 C LIG 1 7.333 -1.544 1.748 0.00 0.00 +0.062 A ATOM 32 CL LIG 1 6.192 -2.842 1.852 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 8.650 -1.822 2.132 0.00 0.00 +0.022 A ATOM 34 C LIG 1 9.652 -0.867 1.957 0.00 0.00 +0.002 A ATOM 35 C LIG 1 9.345 0.365 1.385 0.00 0.00 +0.002 A ATOM 36 C LIG 1 8.033 0.650 1.001 0.00 0.00 +0.025 A ENDBRANCH 26 30 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 11