REMARK Name = BDB049155 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.077 -1.154 0.263 0.00 0.00 +0.158 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.432 -0.103 -0.636 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.070 -0.375 -2.014 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -0.398 0.738 -2.512 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.135 0.798 -3.806 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -0.036 -0.322 -4.622 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.715 -1.450 -4.169 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.604 -0.302 -6.223 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -0.385 1.671 -1.513 0.00 0.00 -0.349 N ATOM 10 H LIG 1 0.032 2.591 -1.589 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -1.234 -1.489 -2.868 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -1.031 1.217 -0.381 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -1.139 2.105 0.746 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.630 3.209 0.848 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.899 1.604 1.725 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -1.897 2.287 2.426 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.669 -1.224 1.706 0.00 0.00 +0.178 A ATOM 18 N LIG 1 -0.391 -1.032 2.223 0.00 0.00 -0.195 N ATOM 19 N LIG 1 -0.507 -0.914 3.571 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -1.753 -1.246 3.863 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -2.476 -1.469 2.728 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 0.887 -0.945 1.613 0.00 0.00 +0.069 A ATOM 23 C LIG 1 1.168 -1.578 0.400 0.00 0.00 +0.031 A ATOM 24 C LIG 1 2.413 -1.400 -0.208 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.388 -0.601 0.388 0.00 0.00 +0.121 A ATOM 26 C LIG 1 3.143 -0.036 1.638 0.00 0.00 +0.048 A ATOM 27 C LIG 1 1.900 -0.212 2.254 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 4.546 -0.472 -0.324 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.274 0.738 -0.109 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 C LIG 1 6.139 0.969 -1.326 0.00 0.00 +0.026 A ATOM 31 C LIG 1 7.496 0.597 -1.351 0.00 0.00 +0.049 A ATOM 32 CL LIG 1 8.286 -0.134 0.012 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 8.279 0.796 -2.497 0.00 0.00 +0.020 A ATOM 34 C LIG 1 7.718 1.363 -3.645 0.00 0.00 +0.003 A ATOM 35 C LIG 1 6.372 1.722 -3.649 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.587 1.521 -2.504 0.00 0.00 +0.049 A ATOM 37 CL LIG 1 3.915 1.976 -2.617 0.00 0.00 -0.083 Cl ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 38 ATOM 38 N LIG 1 -3.533 -1.245 0.016 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 -3.903 -1.976 0.625 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -4.339 -0.034 0.162 0.00 0.00 +0.082 C BRANCH 40 41 ATOM 41 C LIG 1 -4.916 0.245 1.557 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 -5.867 -0.847 2.063 0.00 0.00 +0.001 C BRANCH 42 44 ATOM 43 C LIG 1 -5.578 -0.421 4.562 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -6.544 -0.481 3.387 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 13