REMARK Name = BDB029080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.225 0.727 -2.597 0.00 0.00 +0.219 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.381 0.586 -1.730 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -3.954 1.599 -1.011 0.00 0.00 +0.149 A ATOM 4 C LIG 1 -5.049 1.088 -0.351 0.00 0.00 +0.091 A ATOM 5 C LIG 1 -5.819 1.976 0.492 0.00 0.00 +0.263 A ATOM 6 N LIG 1 -5.327 3.286 0.497 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -4.197 3.652 -0.223 0.00 0.00 +0.204 A ATOM 8 C LIG 1 -6.022 4.261 1.308 0.00 0.00 +0.153 C ATOM 9 O LIG 1 -6.797 1.607 1.137 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -5.148 -0.290 -0.676 0.00 0.00 +0.017 A ATOM 11 N LIG 1 -3.479 2.867 -0.973 0.00 0.00 -0.219 NA ATOM 12 C LIG 1 -4.097 -0.571 -1.534 0.00 0.00 +0.097 A BRANCH 10 13 ATOM 13 C LIG 1 -6.123 -1.279 -0.265 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -5.742 -2.421 0.444 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -4.453 -2.630 0.758 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -6.696 -3.348 0.851 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -6.310 -4.427 1.549 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -8.045 -3.158 0.550 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -8.439 -2.038 -0.193 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -7.477 -1.091 -0.579 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -9.844 -1.801 -0.613 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -10.272 -0.682 -0.857 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -10.641 -2.907 -0.759 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -11.527 -2.721 -1.218 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -10.216 -3.803 -0.983 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -8.937 -4.086 1.024 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -9.825 -3.679 1.055 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 10 13 ENDBRANCH 1 2 BRANCH 1 30 ATOM 28 N LIG 1 -0.684 1.606 -0.928 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.418 2.312 -0.832 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.916 0.592 -1.844 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.145 -0.329 -2.108 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.576 1.075 0.846 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.632 2.165 1.638 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.604 3.041 1.579 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.502 2.891 0.754 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.730 4.097 0.778 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.438 1.768 -0.076 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.493 0.855 -0.015 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 3.576 -0.321 3.318 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.427 0.118 2.118 0.00 0.00 +0.086 C ATOM 41 N LIG 1 3.622 0.120 0.863 0.00 0.00 -0.310 N ATOM 42 C LIG 1 4.470 0.346 -0.335 0.00 0.00 +0.122 C ATOM 43 C LIG 1 5.621 -0.679 -0.405 0.00 0.00 +0.103 C ATOM 44 N LIG 1 6.471 -0.650 0.805 0.00 0.00 -0.295 NA ATOM 45 C LIG 1 5.610 -0.893 1.984 0.00 0.00 +0.107 C BRANCH 44 46 ATOM 46 C LIG 1 7.535 -1.665 0.738 0.00 0.00 +0.119 C BRANCH 46 47 ATOM 47 C LIG 1 8.589 -1.359 -0.305 0.00 0.00 -0.033 A ATOM 48 C LIG 1 9.326 -0.166 -0.243 0.00 0.00 +0.005 A ATOM 49 C LIG 1 10.306 0.114 -1.196 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.562 -0.797 -2.220 0.00 0.00 +0.000 A ATOM 51 C LIG 1 9.838 -1.986 -2.292 0.00 0.00 +0.000 A ATOM 52 C LIG 1 8.858 -2.268 -1.339 0.00 0.00 +0.005 A ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 1 30 TORSDOF 9