REMARK Name = BDB051471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.424 0.383 -0.911 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.409 -0.895 -0.635 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.730 -0.353 -0.013 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.016 -1.115 -0.258 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.440 -1.712 0.931 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.585 -2.474 1.026 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.344 -2.623 -0.133 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.961 -2.005 -1.334 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.785 -3.562 -0.085 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.581 -1.377 1.964 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.695 -1.645 2.931 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.795 -1.234 -1.399 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.575 -0.533 1.527 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.695 -0.059 2.232 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.760 1.133 -0.421 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.349 1.547 -0.399 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.061 1.751 0.560 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.529 -1.821 -1.837 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -0.903 -1.377 -3.113 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.209 -0.085 -3.296 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.006 -2.262 -4.189 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.490 -1.698 -5.743 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.731 -3.615 -4.010 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.362 -4.080 -2.749 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.264 -3.192 -1.672 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.819 0.478 1.137 0.00 0.00 -0.312 N ATOM 27 H LIG 1 0.949 0.399 1.665 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 1.808 0.312 -0.236 0.00 0.00 +0.231 C ATOM 29 O LIG 1 2.832 0.075 -0.877 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 3.061 0.411 1.881 0.00 0.00 +0.132 C BRANCH 30 31 ATOM 31 C LIG 1 3.537 -1.024 2.122 0.00 0.00 +0.178 C BRANCH 31 32 ATOM 32 O LIG 1 4.822 -1.040 2.751 0.00 0.00 -0.376 OA BRANCH 32 33 ATOM 33 C LIG 1 5.890 -1.034 1.797 0.00 0.00 +0.188 C BRANCH 33 34 ATOM 34 C LIG 1 7.226 -0.924 2.533 0.00 0.00 +0.187 C BRANCH 34 36 ATOM 35 C LIG 1 8.582 0.160 0.901 0.00 0.00 +0.194 C ATOM 36 O LIG 1 8.351 -1.023 1.656 0.00 0.00 -0.381 OA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 28 BRANCH 15 37 ATOM 37 C LIG 1 -2.670 2.030 0.447 0.00 0.00 +0.026 C BRANCH 37 38 ATOM 38 C LIG 1 -2.913 3.495 -0.029 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -3.454 3.538 -1.467 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -1.642 4.354 0.060 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.970 4.121 0.906 0.00 0.00 +0.010 C ENDBRANCH 37 38 ENDBRANCH 15 37 TORSDOF 10