REMARK Name = BDB005194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.826 1.253 -0.305 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.674 -0.277 -0.146 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.321 -0.821 1.113 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.283 -1.770 0.764 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.043 -2.443 1.696 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.814 -2.137 3.037 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.851 -1.184 3.413 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.727 -2.940 4.256 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.336 -1.909 -0.612 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.941 -2.538 -1.120 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.095 -0.515 2.445 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.419 -1.081 -1.250 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.248 -1.042 -2.457 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.146 -0.449 -0.198 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.294 0.619 -1.217 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.786 1.640 -1.272 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.380 2.545 -1.006 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.385 -1.857 -0.408 0.00 0.00 -0.003 A ATOM 19 C LIG 1 0.791 -2.611 0.704 0.00 0.00 +0.162 A ATOM 20 F LIG 1 0.719 -2.076 1.932 0.00 0.00 -0.202 F ATOM 21 C LIG 1 1.293 -3.901 0.559 0.00 0.00 +0.159 A ATOM 22 F LIG 1 1.688 -4.593 1.637 0.00 0.00 -0.202 F ATOM 23 C LIG 1 1.399 -4.479 -0.698 0.00 0.00 +0.041 A ATOM 24 C LIG 1 0.994 -3.755 -1.817 0.00 0.00 +0.003 A ATOM 25 C LIG 1 0.490 -2.457 -1.674 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.615 1.282 -0.775 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.728 0.480 -0.918 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.606 -0.469 -1.248 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.658 2.425 -0.325 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.054 0.911 -0.493 0.00 0.00 +0.073 C ATOM 31 C LIG 1 5.142 0.098 -1.206 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.226 -1.347 -0.707 0.00 0.00 +0.033 C ATOM 33 C LIG 1 5.353 -1.441 0.813 0.00 0.00 +0.115 C ATOM 34 C LIG 1 4.293 -0.614 1.539 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.213 0.828 1.032 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 6.659 -1.035 1.215 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.770 -0.087 1.037 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -3.235 1.726 -0.720 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -5.062 3.420 -0.949 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.557 3.249 -0.646 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.773 4.067 -1.684 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.282 3.813 0.758 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6