REMARK Name = BDB023778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.432 2.038 0.346 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.930 0.922 0.961 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.989 0.452 0.204 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.673 -0.753 0.652 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.125 -1.250 1.821 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.551 -2.456 2.476 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -3.950 -2.338 3.867 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.678 -1.518 3.660 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -3.030 -0.679 2.469 0.00 0.00 +0.115 A ATOM 10 O LIG 1 -5.626 -1.262 0.069 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -4.129 1.311 -0.925 0.00 0.00 +0.017 A ATOM 12 N LIG 1 -2.403 0.391 2.092 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 -3.158 2.292 -0.791 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -5.054 1.261 -2.049 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -4.630 1.496 -3.363 0.00 0.00 +0.170 A ATOM 16 F LIG 1 -3.343 1.781 -3.625 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -5.530 1.431 -4.423 0.00 0.00 +0.201 A ATOM 18 F LIG 1 -5.095 1.676 -5.669 0.00 0.00 -0.199 F ATOM 19 C LIG 1 -6.867 1.107 -4.200 0.00 0.00 +0.167 A ATOM 20 C LIG 1 -7.303 0.837 -2.896 0.00 0.00 +0.081 A ATOM 21 C LIG 1 -6.403 0.954 -1.826 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 -8.709 0.425 -2.660 0.00 0.00 +0.245 C ATOM 23 O LIG 1 -9.574 0.668 -3.494 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -8.988 -0.281 -1.523 0.00 0.00 -0.325 N ATOM 25 H LIG 1 -9.918 -0.675 -1.460 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 -8.262 -0.755 -0.997 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 -7.704 1.059 -5.285 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 -8.627 0.939 -4.965 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 -1.278 2.802 0.798 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 0.124 1.038 -0.212 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.736 0.776 -0.686 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 0.061 2.082 0.695 0.00 0.00 +0.237 C ATOM 33 O LIG 1 1.016 2.493 1.356 0.00 0.00 -0.274 OA BRANCH 30 40 ATOM 34 C LIG 1 3.553 -0.498 -0.306 0.00 0.00 +0.126 A ATOM 35 N LIG 1 3.331 -1.521 -1.158 0.00 0.00 -0.203 NA ATOM 36 C LIG 1 2.095 -1.687 -1.675 0.00 0.00 +0.235 A ATOM 37 F LIG 1 1.932 -2.727 -2.509 0.00 0.00 -0.182 F ATOM 38 C LIG 1 1.018 -0.870 -1.391 0.00 0.00 +0.116 A ATOM 39 CL LIG 1 -0.532 -1.179 -2.089 0.00 0.00 -0.077 Cl ATOM 40 C LIG 1 1.225 0.194 -0.513 0.00 0.00 +0.060 A ATOM 41 C LIG 1 2.505 0.369 0.023 0.00 0.00 +0.068 A BRANCH 34 46 ATOM 42 N LIG 1 7.284 -0.429 1.890 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 6.712 -1.628 1.260 0.00 0.00 +0.106 C ATOM 44 C LIG 1 5.809 -1.435 0.002 0.00 0.00 +0.086 C ATOM 45 C LIG 1 6.626 -1.182 -1.267 0.00 0.00 +0.029 C ATOM 46 N LIG 1 4.835 -0.336 0.194 0.00 0.00 -0.310 N ATOM 47 C LIG 1 5.158 0.697 1.190 0.00 0.00 +0.122 C ATOM 48 C LIG 1 6.678 0.820 1.427 0.00 0.00 +0.103 C BRANCH 42 50 ATOM 49 C LIG 1 9.518 -0.346 0.694 0.00 0.00 +0.020 C ATOM 50 C LIG 1 8.739 -0.406 2.003 0.00 0.00 +0.081 C ENDBRANCH 42 50 ENDBRANCH 34 46 ENDBRANCH 30 40 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 8