REMARK Name = BDB048547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.314 0.322 -0.232 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -2.673 1.680 -0.034 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.648 2.608 0.161 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.306 2.208 0.163 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.057 0.868 -0.032 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.971 -0.068 -0.231 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.040 2.018 -0.016 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.487 3.149 -0.856 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.567 4.503 -0.111 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.256 4.423 1.193 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.227 5.715 1.875 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.618 3.379 2.022 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.644 1.997 1.337 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 1.473 0.455 -0.026 0.00 0.00 -0.018 A ATOM 15 C LIG 1 1.904 -0.654 0.717 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.248 -1.046 0.723 0.00 0.00 +0.024 A ATOM 17 C LIG 1 4.203 -0.338 -0.015 0.00 0.00 +0.033 A ATOM 18 C LIG 1 3.788 0.765 -0.757 0.00 0.00 +0.024 A ATOM 19 C LIG 1 2.441 1.154 -0.763 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 5.534 -0.798 0.047 0.00 0.00 -0.285 N ATOM 21 H LIG 1 5.685 -1.623 0.614 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 6.646 -0.270 -0.593 0.00 0.00 +0.220 C ATOM 23 O LIG 1 6.651 0.702 -1.340 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 7.926 -1.050 -0.263 0.00 0.00 +0.075 C ATOM 25 C LIG 1 9.097 -0.665 -1.189 0.00 0.00 +0.013 C ATOM 26 C LIG 1 10.478 -0.919 -0.576 0.00 0.00 +0.001 C ATOM 27 C LIG 1 10.452 -2.054 0.437 0.00 0.00 +0.000 C ATOM 28 C LIG 1 9.503 -1.754 1.597 0.00 0.00 +0.001 C ATOM 29 C LIG 1 8.320 -0.865 1.207 0.00 0.00 +0.013 C ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -3.348 -1.927 -0.661 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -3.388 -0.568 -0.456 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -4.283 -0.084 -0.463 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -2.359 -2.649 -0.683 0.00 0.00 -0.270 OA BRANCH 30 38 ATOM 34 C LIG 1 -8.212 -3.013 0.397 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -6.989 -3.066 -0.475 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -5.780 -2.443 -0.116 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -5.678 -1.607 1.401 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -4.662 -2.546 -0.960 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -4.736 -3.289 -2.150 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -5.936 -3.875 -2.546 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -7.035 -3.785 -1.678 0.00 0.00 +0.148 A ATOM 42 F LIG 1 -8.175 -4.404 -2.031 0.00 0.00 -0.203 F BRANCH 40 43 ATOM 43 N LIG 1 -5.973 -4.711 -3.670 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -5.319 -4.471 -4.408 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -6.917 -4.886 -4.010 0.00 0.00 +0.142 HD ENDBRANCH 40 43 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 7