REMARK Name = BDB056003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.080 -0.639 1.410 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.056 0.401 2.453 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 0.320 -0.051 3.329 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.836 0.864 2.615 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.165 -1.686 1.808 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -0.834 -2.236 3.095 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.222 -1.661 3.776 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.604 -1.151 1.856 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.182 -0.556 0.551 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.534 0.115 0.869 0.00 0.00 +0.221 C ATOM 11 N LIG 1 -4.920 1.017 -0.107 0.00 0.00 -0.285 N ATOM 12 H LIG 1 -4.289 1.143 -0.889 0.00 0.00 +0.155 HD ATOM 13 O LIG 1 -5.163 -0.164 1.884 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.102 1.786 -0.152 0.00 0.00 +0.033 A ATOM 15 C LIG 1 -7.087 1.767 0.836 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -8.232 2.559 0.710 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -8.403 3.377 -0.404 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.426 3.405 -1.395 0.00 0.00 +0.002 A ATOM 19 C LIG 1 -6.281 2.614 -1.269 0.00 0.00 +0.023 A ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 20 C LIG 1 -2.109 -1.663 -1.507 0.00 0.00 +0.008 C ATOM 21 C LIG 1 -3.368 -1.538 -0.645 0.00 0.00 -0.005 C ATOM 22 C LIG 1 -3.882 -2.921 -0.238 0.00 0.00 +0.008 C ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 1.287 -1.365 1.163 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 N LIG 1 2.220 -0.659 0.247 0.00 0.00 -0.286 NA ATOM 25 C LIG 1 3.395 -1.460 -0.174 0.00 0.00 +0.033 C ATOM 26 C LIG 1 2.962 -2.766 -0.883 0.00 0.00 +0.029 C ATOM 27 C LIG 1 4.352 -1.837 0.978 0.00 0.00 +0.029 C ATOM 28 C LIG 1 4.143 -0.619 -1.242 0.00 0.00 +0.135 C ATOM 29 N LIG 1 4.577 0.688 -0.771 0.00 0.00 -0.267 N ATOM 30 C LIG 1 3.747 1.406 0.093 0.00 0.00 +0.234 C ATOM 31 O LIG 1 3.917 2.602 0.359 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 2.616 0.655 0.810 0.00 0.00 +0.181 C BRANCH 29 33 ATOM 33 C LIG 1 5.798 1.261 -1.280 0.00 0.00 +0.055 A ATOM 34 C LIG 1 6.290 1.091 -2.593 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 5.398 0.350 -3.883 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 7.535 1.624 -2.966 0.00 0.00 +0.022 A ATOM 37 C LIG 1 8.308 2.337 -2.054 0.00 0.00 +0.002 A ATOM 38 C LIG 1 7.835 2.531 -0.764 0.00 0.00 +0.002 A ATOM 39 C LIG 1 6.598 2.001 -0.386 0.00 0.00 +0.025 A ENDBRANCH 29 33 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11