REMARK Name = BDB018052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.572 0.259 -0.457 0.00 0.00 -0.270 N ATOM 2 C LIG 1 1.964 -0.879 -0.995 0.00 0.00 +0.225 C ATOM 3 O LIG 1 2.402 -2.018 -1.060 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.590 -0.515 -1.498 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -0.553 -1.055 -0.643 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.617 0.063 -0.788 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -2.726 -0.036 0.232 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.944 -0.228 -0.426 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.138 -0.371 0.248 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.090 -0.318 1.641 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.875 -0.125 2.323 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.546 -0.488 2.544 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.757 -0.231 -1.801 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -4.483 -0.334 -2.494 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.678 0.019 1.616 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -0.797 1.305 -0.702 0.00 0.00 -0.279 NA ATOM 17 C LIG 1 -2.418 -0.048 -2.133 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.976 0.022 -3.270 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.495 1.000 -1.350 0.00 0.00 +0.088 C ATOM 20 C LIG 1 1.671 1.389 -0.457 0.00 0.00 +0.133 C ENDROOT BRANCH 5 21 ATOM 21 C LIG 1 -1.012 -2.474 -0.937 0.00 0.00 -0.005 A ATOM 22 C LIG 1 -1.399 -3.300 0.132 0.00 0.00 +0.141 A ATOM 23 F LIG 1 -1.332 -2.819 1.384 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -1.851 -4.603 -0.081 0.00 0.00 +0.053 A ATOM 25 BR LIG 1 -2.376 -5.688 1.377 0.00 0.00 -0.047 Br ATOM 26 C LIG 1 -1.923 -5.112 -1.374 0.00 0.00 +0.018 A ATOM 27 C LIG 1 -1.542 -4.311 -2.449 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.092 -3.004 -2.234 0.00 0.00 +0.007 A ENDBRANCH 5 21 BRANCH 1 33 ATOM 29 C LIG 1 6.423 0.478 1.331 0.00 0.00 +0.094 A ATOM 30 C LIG 1 5.548 1.553 1.400 0.00 0.00 +0.139 A ATOM 31 F LIG 1 5.880 2.672 2.059 0.00 0.00 -0.205 F ATOM 32 C LIG 1 4.284 1.480 0.813 0.00 0.00 +0.062 A ATOM 33 C LIG 1 3.865 0.323 0.137 0.00 0.00 +0.039 A ATOM 34 C LIG 1 4.769 -0.749 0.064 0.00 0.00 +0.024 A ATOM 35 C LIG 1 6.040 -0.678 0.651 0.00 0.00 +0.019 A BRANCH 29 37 ATOM 36 O LIG 1 8.526 1.502 1.732 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.757 0.583 1.944 0.00 0.00 +0.340 C BRANCH 37 38 ATOM 38 O LIG 1 8.030 -0.459 2.758 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.281 -1.062 2.925 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 29 37 ENDBRANCH 1 33 BRANCH 16 40 ATOM 40 C LIG 1 -1.372 2.553 -1.210 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.425 3.101 -0.296 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.439 4.569 0.058 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.083 3.552 1.103 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 6