REMARK Name = BDB005172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.580 -0.940 -0.589 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.244 0.558 -0.688 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.417 1.489 -0.434 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.557 2.368 -1.509 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.534 3.340 -1.568 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.420 3.411 -0.496 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.324 2.519 0.585 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.668 4.598 -0.503 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.619 2.079 -2.482 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.532 2.541 -3.377 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.322 1.542 0.616 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.835 0.993 -2.127 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.036 0.508 -2.829 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.016 0.717 0.205 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.646 -0.698 0.227 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.285 -1.627 -0.465 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 0.112 -1.797 -1.402 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.218 1.284 1.601 0.00 0.00 -0.003 A ATOM 19 C LIG 1 0.036 2.644 1.835 0.00 0.00 +0.162 A ATOM 20 F LIG 1 0.495 3.414 0.838 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -0.180 3.212 3.087 0.00 0.00 +0.159 A ATOM 22 F LIG 1 0.074 4.512 3.288 0.00 0.00 -0.202 F ATOM 23 C LIG 1 -0.657 2.440 4.138 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -0.923 1.088 3.929 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -0.709 0.514 2.670 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 2.033 -0.735 -0.456 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.988 0.057 0.156 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.731 0.562 0.996 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.277 -1.436 -1.435 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.364 0.139 -0.359 0.00 0.00 +0.078 C ATOM 31 C LIG 1 5.258 -1.067 0.001 0.00 0.00 +0.057 C ATOM 32 C LIG 1 6.406 -0.069 0.315 0.00 0.00 +0.067 C ATOM 33 C LIG 1 7.381 0.179 -0.829 0.00 0.00 +0.041 C ATOM 34 C LIG 1 5.310 1.020 0.482 0.00 0.00 +0.057 C BRANCH 32 35 ATOM 35 O LIG 1 7.145 -0.356 1.522 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 7.601 -1.198 1.348 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 37 ATOM 37 C LIG 1 -2.445 -1.491 -1.745 0.00 0.00 +0.026 C BRANCH 37 39 ATOM 38 C LIG 1 -2.072 -4.008 -1.361 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.106 -2.888 -1.552 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -3.921 -3.201 -2.825 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.071 -2.883 -0.354 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 6