REMARK Name = BDB004559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.163 2.055 -1.659 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.046 1.577 -1.120 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.752 2.317 -0.170 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.253 3.564 0.225 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.053 4.048 -0.301 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.655 3.294 -1.234 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.965 1.890 0.410 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -3.370 2.513 1.092 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 -3.518 0.618 0.352 0.00 0.00 +0.308 C ATOM 10 N LIG 1 -4.785 0.625 0.919 0.00 0.00 -0.269 N ATOM 11 H LIG 1 -5.211 1.533 1.020 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 -2.968 -0.365 -0.126 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.623 -0.485 1.158 0.00 0.00 +0.036 A ATOM 14 C LIG 1 -5.211 -1.814 1.040 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -6.108 -2.850 1.308 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.593 -4.487 1.161 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -7.417 -2.578 1.699 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -7.833 -1.255 1.827 0.00 0.00 +0.003 A ATOM 19 C LIG 1 -6.939 -0.215 1.560 0.00 0.00 +0.023 A ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 20 ATOM 20 C LIG 1 0.932 1.218 -2.659 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 N LIG 1 1.607 0.105 -1.999 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.020 -0.276 -1.261 0.00 0.00 +0.148 HD BRANCH 21 26 ATOM 23 C LIG 1 5.514 -1.392 0.450 0.00 0.00 +0.063 A ATOM 24 C LIG 1 4.845 -0.387 -0.282 0.00 0.00 +0.088 A ATOM 25 C LIG 1 3.558 -0.684 -0.772 0.00 0.00 +0.041 A ATOM 26 C LIG 1 2.898 0.342 -1.485 0.00 0.00 +0.130 A ATOM 27 N LIG 1 3.484 1.522 -1.738 0.00 0.00 -0.220 NA ATOM 28 C LIG 1 4.705 1.703 -1.241 0.00 0.00 +0.223 A ATOM 29 C LIG 1 2.990 -1.965 -0.546 0.00 0.00 +0.013 A ATOM 30 C LIG 1 3.667 -2.940 0.173 0.00 0.00 +0.002 A ATOM 31 N LIG 1 5.405 0.820 -0.520 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 4.925 -2.652 0.674 0.00 0.00 +0.015 A BRANCH 23 36 ATOM 33 N LIG 1 7.500 -0.005 0.881 0.00 0.00 -0.325 N ATOM 34 H LIG 1 8.432 0.117 1.247 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 7.061 0.739 0.346 0.00 0.00 +0.145 HD ATOM 36 C LIG 1 6.880 -1.209 1.037 0.00 0.00 +0.244 C ATOM 37 O LIG 1 7.444 -2.110 1.649 0.00 0.00 -0.270 OA ENDBRANCH 23 36 ENDBRANCH 21 26 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 6