REMARK Name = BDB029179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.173 -2.063 -3.518 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.453 -1.803 -2.294 0.00 0.00 -0.302 N ATOM 3 C LIG 1 3.736 -0.618 -1.602 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.561 0.208 -1.976 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.936 -0.458 -0.404 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.881 0.519 0.629 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.905 0.095 1.519 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.380 -1.087 1.056 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.002 -1.428 -0.114 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.703 -2.537 -0.830 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.453 -2.675 -1.883 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.637 1.745 0.825 0.00 0.00 -0.013 A ATOM 13 C LIG 1 4.230 2.024 2.065 0.00 0.00 +0.025 A ATOM 14 C LIG 1 4.965 3.204 2.277 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.105 4.111 1.220 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.510 3.833 -0.019 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 4.673 4.949 -1.330 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 3.780 2.662 -0.218 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 5.555 3.393 3.637 0.00 0.00 +0.245 C ATOM 20 O LIG 1 5.494 2.513 4.489 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 6.174 4.577 3.910 0.00 0.00 -0.325 N ATOM 22 H LIG 1 6.644 4.685 4.796 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.325 5.260 3.175 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 5.825 5.274 1.377 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 5.803 5.741 0.517 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.348 -1.871 1.715 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -1.037 -1.555 1.182 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -1.234 -1.923 -0.140 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.406 -2.254 -0.645 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.878 -1.038 1.916 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.404 -1.742 -0.926 0.00 0.00 +0.060 A ATOM 32 C LIG 1 -2.357 -2.024 -2.292 0.00 0.00 +0.116 A ATOM 33 CL LIG 1 -0.929 -2.619 -3.057 0.00 0.00 -0.077 Cl ATOM 34 C LIG 1 -3.502 -1.808 -3.041 0.00 0.00 +0.235 A ATOM 35 F LIG 1 -3.481 -2.055 -4.362 0.00 0.00 -0.182 F ATOM 36 N LIG 1 -4.669 -1.353 -2.536 0.00 0.00 -0.203 NA ATOM 37 C LIG 1 -4.739 -1.111 -1.213 0.00 0.00 +0.126 A ATOM 38 C LIG 1 -3.616 -1.286 -0.397 0.00 0.00 +0.068 A BRANCH 37 39 ATOM 39 N LIG 1 -5.932 -0.652 -0.698 0.00 0.00 -0.315 N ATOM 40 C LIG 1 -6.352 -0.925 0.676 0.00 0.00 +0.106 C ATOM 41 C LIG 1 -7.881 -0.963 0.606 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -8.205 -0.121 -0.616 0.00 0.00 +0.020 C ATOM 43 C LIG 1 -7.082 -0.494 -1.582 0.00 0.00 +0.106 C ENDBRANCH 37 39 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7