REMARK Name = BDB007424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.932 0.289 -0.147 0.00 0.00 +0.078 C ATOM 2 C LIG 1 -0.887 -1.096 0.580 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -1.644 -2.155 -0.212 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.675 -2.672 0.574 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.530 -3.664 0.136 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.332 -4.147 -1.158 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.304 -3.630 -1.965 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.120 -4.095 -3.210 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -4.368 -5.385 -1.759 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.691 -2.045 1.806 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.327 -2.242 2.565 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.452 -2.627 -1.501 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.681 -1.098 1.917 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.496 -0.396 2.897 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.628 -1.372 0.848 0.00 0.00 +0.069 C ATOM 16 C LIG 1 1.313 -0.280 0.003 0.00 0.00 +0.152 C ATOM 17 N LIG 1 0.405 0.918 0.055 0.00 0.00 -0.290 NA ATOM 18 C LIG 1 0.521 1.651 1.326 0.00 0.00 +0.106 C ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.095 -2.810 0.654 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.713 -3.776 1.603 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -0.039 -3.398 2.648 0.00 0.00 -0.204 F ATOM 22 C LIG 1 1.085 -5.115 1.476 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 0.577 -6.281 2.636 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 1.866 -5.518 0.398 0.00 0.00 +0.023 A ATOM 25 C LIG 1 2.273 -4.577 -0.546 0.00 0.00 +0.002 A ATOM 26 C LIG 1 1.894 -3.235 -0.419 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 2.760 0.057 0.395 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.284 1.093 -0.360 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.588 1.696 -0.790 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 3.396 -0.557 1.244 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.588 1.658 -0.065 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 5.719 0.768 -0.572 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 7.101 1.432 -0.533 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 8.062 0.508 -1.057 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 7.786 0.281 -1.961 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 7.551 1.846 0.872 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 6.843 2.999 1.314 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.174 3.200 2.208 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -2.206 1.138 0.100 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -2.584 2.216 -0.961 0.00 0.00 -0.033 C ATOM 41 C LIG 1 -2.948 1.543 -2.304 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -1.429 3.200 -1.233 0.00 0.00 +0.011 C BRANCH 40 43 ATOM 43 C LIG 1 -3.798 3.070 -0.462 0.00 0.00 +0.009 C BRANCH 43 45 ATOM 44 C LIG 1 -6.320 3.130 -0.563 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -5.103 2.312 -0.115 0.00 0.00 -0.017 C ATOM 46 C LIG 1 -5.224 2.038 1.388 0.00 0.00 +0.007 C ENDBRANCH 43 45 ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 12