REMARK Name = BDB061145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.465 0.370 -0.328 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -2.958 1.679 -0.536 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.048 2.704 -0.810 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.676 2.438 -0.862 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.171 1.146 -0.634 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -1.093 0.116 -0.371 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.360 1.893 -0.447 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.944 2.368 -1.723 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.480 2.509 -1.579 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.936 3.350 -0.446 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.706 4.769 -0.704 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.257 2.904 0.794 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.718 2.765 0.695 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 1.282 0.882 -0.652 0.00 0.00 -0.018 A ATOM 15 C LIG 1 1.816 -0.243 -1.298 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.194 -0.500 -1.289 0.00 0.00 +0.024 A ATOM 17 C LIG 1 4.079 0.366 -0.639 0.00 0.00 +0.033 A ATOM 18 C LIG 1 3.563 1.491 -0.002 0.00 0.00 +0.024 A ATOM 19 C LIG 1 2.184 1.743 -0.006 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 5.446 0.024 -0.650 0.00 0.00 -0.285 N ATOM 21 H LIG 1 5.679 -0.848 -1.108 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 6.502 0.752 -0.124 0.00 0.00 +0.220 C ATOM 23 O LIG 1 6.433 1.873 0.368 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 7.829 0.001 -0.229 0.00 0.00 +0.078 C ATOM 25 C LIG 1 7.794 -1.288 0.615 0.00 0.00 +0.028 C ATOM 26 C LIG 1 9.112 -1.571 1.342 0.00 0.00 +0.085 C ATOM 27 N LIG 1 10.228 -1.295 0.438 0.00 0.00 -0.305 NA ATOM 28 C LIG 1 11.488 -1.807 0.964 0.00 0.00 +0.104 C ATOM 29 C LIG 1 10.337 0.135 0.118 0.00 0.00 +0.085 C ATOM 30 C LIG 1 9.004 0.888 0.189 0.00 0.00 +0.028 C ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 32 ATOM 31 C LIG 1 -3.288 -1.965 0.089 0.00 0.00 +0.250 C ATOM 32 N LIG 1 -3.446 -0.611 -0.078 0.00 0.00 -0.280 N ATOM 33 H LIG 1 -4.384 -0.211 -0.085 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 -2.234 -2.592 0.086 0.00 0.00 -0.270 OA BRANCH 31 39 ATOM 35 C LIG 1 -8.190 -3.158 -0.716 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -6.883 -3.286 0.015 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -5.730 -2.572 -0.365 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -5.801 -1.553 -1.769 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.540 -2.716 0.369 0.00 0.00 +0.057 A ATOM 40 C LIG 1 -4.483 -3.617 1.446 0.00 0.00 +0.040 A ATOM 41 C LIG 1 -5.593 -4.383 1.796 0.00 0.00 +0.061 A ATOM 42 C LIG 1 -6.791 -4.167 1.101 0.00 0.00 +0.148 A ATOM 43 F LIG 1 -7.880 -4.860 1.478 0.00 0.00 -0.203 F BRANCH 41 44 ATOM 44 N LIG 1 -5.562 -5.180 2.950 0.00 0.00 -0.356 N ATOM 45 H LIG 1 -6.314 -5.867 2.977 0.00 0.00 +0.142 HD ATOM 46 H LIG 1 -4.654 -5.582 3.160 0.00 0.00 +0.142 HD ENDBRANCH 41 44 ENDBRANCH 31 39 ENDBRANCH 1 32 TORSDOF 7