REMARK Name = BDB056005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.056 -0.616 -2.439 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.526 -1.854 -3.095 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -1.328 -2.659 -2.501 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.545 -1.819 -3.172 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 0.489 -0.425 -2.597 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 1.021 0.623 -1.789 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.482 0.674 -0.969 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.397 -1.665 -2.472 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 1.468 -2.365 -1.101 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 1.972 -1.479 0.044 0.00 0.00 +0.217 C ATOM 11 N LIG 1 3.166 -0.830 -0.167 0.00 0.00 -0.312 N ATOM 12 H LIG 1 3.421 -0.655 -1.129 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 1.358 -1.425 1.107 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 3.738 0.075 0.823 0.00 0.00 +0.073 C ATOM 15 C LIG 1 3.143 1.479 0.693 0.00 0.00 +0.025 C ATOM 16 C LIG 1 3.674 2.438 1.764 0.00 0.00 +0.033 C ATOM 17 C LIG 1 5.112 2.139 2.195 0.00 0.00 +0.115 C ATOM 18 C LIG 1 5.902 1.439 1.095 0.00 0.00 +0.033 C ATOM 19 C LIG 1 5.269 0.106 0.679 0.00 0.00 +0.025 C BRANCH 17 20 ATOM 20 O LIG 1 5.077 1.303 3.349 0.00 0.00 -0.392 OA ATOM 21 H LIG 1 5.994 1.169 3.646 0.00 0.00 +0.210 HD ENDBRANCH 17 20 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 22 C LIG 1 2.140 -4.500 0.134 0.00 0.00 +0.008 C ATOM 23 C LIG 1 2.238 -3.717 -1.181 0.00 0.00 -0.005 C ATOM 24 C LIG 1 3.704 -3.612 -1.609 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.623 -0.511 -0.986 0.00 0.00 +0.106 C BRANCH 25 26 ATOM 26 N LIG 1 -1.333 0.733 -0.231 0.00 0.00 -0.286 NA ATOM 27 C LIG 1 -1.856 0.737 1.185 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -0.751 1.387 2.050 0.00 0.00 +0.029 C ATOM 29 C LIG 1 -2.123 -0.662 1.791 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -3.165 1.590 1.364 0.00 0.00 +0.135 C ATOM 31 N LIG 1 -3.997 1.581 0.166 0.00 0.00 -0.267 N ATOM 32 C LIG 1 -3.370 1.971 -1.028 0.00 0.00 +0.234 C ATOM 33 O LIG 1 -3.946 2.374 -2.037 0.00 0.00 -0.274 OA ATOM 34 C LIG 1 -1.839 1.941 -0.949 0.00 0.00 +0.181 C BRANCH 31 35 ATOM 35 C LIG 1 -5.420 1.600 0.274 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -6.254 0.903 -0.625 0.00 0.00 +0.062 A ATOM 37 CL LIG 1 -5.641 -0.204 -1.810 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -7.648 0.976 -0.501 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -8.227 1.725 0.521 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -7.416 2.392 1.434 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -6.024 2.325 1.316 0.00 0.00 +0.025 A ENDBRANCH 31 35 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 12