REMARK Name = BDB019944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.005 1.569 0.892 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -0.453 2.859 0.968 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.728 3.191 0.281 0.00 0.00 -0.015 A ATOM 4 C LIG 1 1.370 2.202 -0.480 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.839 0.909 -0.554 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.343 0.598 0.125 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.281 4.547 0.364 0.00 0.00 +0.003 A ATOM 8 C LIG 1 1.120 5.506 -0.652 0.00 0.00 +0.049 A ATOM 9 C LIG 1 0.347 5.203 -1.906 0.00 0.00 +0.066 C ATOM 10 N LIG 1 1.642 6.759 -0.577 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 2.333 7.079 0.534 0.00 0.00 +0.213 A ATOM 12 F LIG 1 2.848 8.314 0.611 0.00 0.00 -0.184 F ATOM 13 C LIG 1 2.541 6.214 1.590 0.00 0.00 +0.060 A ATOM 14 C LIG 1 2.007 4.932 1.502 0.00 0.00 +0.014 A ENDBRANCH 3 7 BRANCH 5 15 ATOM 15 C LIG 1 1.490 -0.149 -1.366 0.00 0.00 +0.244 C ATOM 16 N LIG 1 2.869 -0.150 -1.357 0.00 0.00 -0.307 N ATOM 17 H LIG 1 3.352 0.419 -0.676 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 0.811 -0.973 -1.966 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 3.617 -1.221 -1.976 0.00 0.00 +0.140 C BRANCH 19 20 ATOM 20 C LIG 1 3.943 -2.300 -0.974 0.00 0.00 -0.029 A ATOM 21 C LIG 1 2.988 -3.279 -0.655 0.00 0.00 +0.026 A ATOM 22 C LIG 1 3.268 -4.273 0.289 0.00 0.00 +0.060 A ATOM 23 CL LIG 1 2.040 -5.444 0.616 0.00 0.00 -0.082 Cl ATOM 24 C LIG 1 4.512 -4.292 0.927 0.00 0.00 +0.059 A ATOM 25 CL LIG 1 4.934 -5.486 2.102 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 5.466 -3.317 0.620 0.00 0.00 +0.022 A ATOM 27 C LIG 1 5.183 -2.325 -0.323 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 5 15 BRANCH 1 28 ATOM 28 C LIG 1 -2.273 1.228 1.651 0.00 0.00 +0.159 C BRANCH 28 31 ATOM 29 N LIG 1 -2.984 -1.562 1.349 0.00 0.00 -0.109 NA ATOM 30 C LIG 1 -3.583 -0.674 0.633 0.00 0.00 +0.206 A ATOM 31 N LIG 1 -3.302 0.706 0.773 0.00 0.00 -0.314 N ATOM 32 C LIG 1 -4.058 1.450 -0.118 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -4.817 0.605 -0.823 0.00 0.00 +0.106 A ATOM 34 N LIG 1 -4.547 -0.693 -0.403 0.00 0.00 -0.322 N ATOM 35 C LIG 1 -5.217 -1.854 -0.939 0.00 0.00 +0.151 C BRANCH 29 36 ATOM 36 C LIG 1 -3.259 -2.878 1.174 0.00 0.00 +0.427 C ATOM 37 O LIG 1 -4.341 -3.419 1.354 0.00 0.00 -0.224 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.118 -3.527 0.823 0.00 0.00 -0.449 OA BRANCH 38 40 ATOM 39 C LIG 1 -2.612 -5.319 -0.725 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -2.212 -4.950 0.691 0.00 0.00 +0.230 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 9