REMARK Name = BDB029110 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.182 -0.970 -1.641 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.668 0.275 -1.932 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.730 0.529 -1.092 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.410 1.802 -1.223 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.859 2.620 -2.218 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.767 2.222 -2.977 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.462 3.917 -2.433 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.365 2.131 -0.524 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.904 -0.607 -0.255 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.144 1.087 -2.877 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.929 -1.521 -0.627 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.852 -0.867 0.814 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.551 -2.082 0.864 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.470 -2.356 1.893 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.685 -1.388 2.883 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.984 -0.175 2.833 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -6.233 1.022 4.055 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.072 0.086 1.811 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.152 -3.685 1.846 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.882 -4.514 0.985 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.089 -3.957 2.797 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.544 -4.858 2.791 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.297 -3.291 3.533 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.574 -1.610 3.909 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.574 -0.807 4.467 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.027 -1.590 -2.272 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.351 -0.238 -0.731 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.521 -0.119 -0.223 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.322 -0.991 -1.891 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.311 -1.260 -2.575 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.770 1.155 -0.073 0.00 0.00 +0.124 A ATOM 32 N LIG 1 3.548 1.817 1.085 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.306 1.793 1.619 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.237 1.129 1.050 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.306 1.169 1.823 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.449 0.444 -0.148 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.727 0.479 -0.711 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 7.050 -1.670 1.721 0.00 0.00 +0.105 C ATOM 39 N LIG 1 6.929 -0.648 0.688 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 6.540 0.664 1.269 0.00 0.00 +0.106 C ATOM 41 C LIG 1 6.149 1.728 0.190 0.00 0.00 +0.089 C ATOM 42 N LIG 1 5.032 1.220 -0.628 0.00 0.00 -0.307 N ATOM 43 C LIG 1 5.630 0.096 -1.369 0.00 0.00 +0.089 C ATOM 44 C LIG 1 6.917 0.754 -1.908 0.00 0.00 +0.025 C ATOM 45 C LIG 1 7.257 1.846 -0.877 0.00 0.00 +0.025 C ATOM 46 C LIG 1 5.977 -1.059 -0.373 0.00 0.00 +0.106 C ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7