REMARK Name = BDB007446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.004 -0.033 -0.307 0.00 0.00 +0.149 C ATOM 2 C LIG 1 0.719 -1.423 0.317 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -0.764 -1.341 0.780 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -1.605 -2.604 0.724 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.900 -3.029 2.021 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -2.647 -4.157 2.298 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.133 -4.880 1.208 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -2.872 -4.453 -0.103 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -3.357 -5.139 -1.150 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -4.074 -6.294 1.492 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -1.375 -2.141 2.940 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -1.483 -2.188 3.943 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -2.114 -3.308 -0.357 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -0.739 -1.079 2.316 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -0.234 -0.134 2.898 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.334 -0.151 -0.014 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -0.218 0.794 -0.144 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.099 1.319 0.737 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 1.083 -2.586 -0.600 0.00 0.00 -0.040 A ATOM 20 C LIG 1 1.699 -3.720 -0.042 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.033 -4.814 -0.841 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.785 -6.190 -0.133 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.759 -4.801 -2.205 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.144 -3.687 -2.773 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.806 -2.589 -1.977 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 27 ATOM 26 O LIG 1 2.108 1.650 1.071 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 2.212 0.648 0.370 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.417 0.021 0.113 0.00 0.00 -0.314 N ATOM 29 H LIG 1 3.452 -0.729 -0.566 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 4.671 0.531 0.637 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 5.211 1.683 -0.209 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 6.623 2.088 0.222 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 6.603 2.498 1.591 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 6.157 3.370 1.590 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 7.183 3.240 -0.622 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 6.380 4.404 -0.429 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.785 5.119 -0.949 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 16 38 ATOM 38 C LIG 1 -2.623 0.474 0.569 0.00 0.00 +0.027 C BRANCH 38 39 ATOM 39 C LIG 1 -3.272 1.689 -0.181 0.00 0.00 -0.026 C ATOM 40 C LIG 1 -4.619 2.013 0.538 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -4.441 3.372 1.204 0.00 0.00 +0.001 C ATOM 42 C LIG 1 -3.424 4.081 0.334 0.00 0.00 +0.001 C ATOM 43 C LIG 1 -2.429 2.976 0.008 0.00 0.00 +0.007 C BRANCH 39 44 ATOM 44 C LIG 1 -3.482 1.336 -1.686 0.00 0.00 +0.035 C BRANCH 44 45 ATOM 45 C LIG 1 -4.008 2.424 -2.628 0.00 0.00 +0.156 C BRANCH 45 46 ATOM 46 O LIG 1 -5.372 2.731 -2.402 0.00 0.00 -0.395 OA ATOM 47 H LIG 1 -5.883 1.914 -2.528 0.00 0.00 +0.209 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 13