REMARK Name = BDB044789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.237 -0.381 -0.064 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.089 -0.466 0.741 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.853 0.833 0.351 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -3.366 0.839 0.276 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.877 1.710 1.243 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.226 1.926 1.438 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.104 1.223 0.617 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.626 0.338 -0.360 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.801 1.443 0.803 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -2.846 2.299 1.951 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.949 2.966 2.703 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.250 0.141 -0.534 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.613 1.862 1.505 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.532 2.249 1.922 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.130 1.303 -0.910 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -1.220 2.773 -1.422 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -2.111 2.259 -2.570 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -1.477 0.868 -2.373 0.00 0.00 +0.023 C ATOM 19 N LIG 1 0.300 0.969 -0.714 0.00 0.00 -0.298 NA ATOM 20 H LIG 1 0.724 1.602 -0.018 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 21 ATOM 21 C LIG 1 -1.871 -1.764 0.599 0.00 0.00 -0.004 A ATOM 22 C LIG 1 -2.643 -2.199 1.692 0.00 0.00 +0.145 A ATOM 23 F LIG 1 -2.666 -1.453 2.808 0.00 0.00 -0.204 F ATOM 24 C LIG 1 -3.402 -3.368 1.630 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 -4.351 -3.873 2.975 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 -3.407 -4.131 0.466 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.658 -3.715 -0.634 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -1.901 -2.539 -0.572 0.00 0.00 +0.007 A ENDBRANCH 2 21 BRANCH 1 30 ATOM 29 O LIG 1 1.495 -1.393 1.762 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 1.486 -0.627 0.805 0.00 0.00 +0.231 C ATOM 31 N LIG 1 2.610 0.034 0.345 0.00 0.00 -0.311 N ATOM 32 H LIG 1 2.522 0.474 -0.567 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 3.932 -0.187 0.911 0.00 0.00 +0.073 C ATOM 34 C LIG 1 4.782 1.085 0.745 0.00 0.00 +0.025 C ATOM 35 C LIG 1 6.268 0.761 0.694 0.00 0.00 +0.033 C ATOM 36 C LIG 1 6.607 -0.127 -0.508 0.00 0.00 +0.115 C ATOM 37 C LIG 1 5.470 -1.075 -0.905 0.00 0.00 +0.033 C ATOM 38 C LIG 1 4.593 -1.434 0.294 0.00 0.00 +0.025 C BRANCH 36 39 ATOM 39 O LIG 1 7.761 -0.903 -0.192 0.00 0.00 -0.392 OA ATOM 40 H LIG 1 8.479 -0.286 0.032 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 1 30 TORSDOF 4