REMARK Name = BDB008020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.312 -0.779 -0.338 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.182 -0.422 -0.380 0.00 0.00 +0.022 A ATOM 3 C LIG 1 1.235 -0.890 0.472 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.439 -0.333 0.017 0.00 0.00 +0.062 A ATOM 5 C LIG 1 3.658 -0.623 0.671 0.00 0.00 +0.047 A ATOM 6 C LIG 1 3.653 -1.484 1.770 0.00 0.00 +0.043 A ATOM 7 C LIG 1 2.476 -2.044 2.233 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 5.136 -1.843 2.568 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 2.139 0.517 -1.059 0.00 0.00 -0.239 N ATOM 10 C LIG 1 3.005 1.426 -1.719 0.00 0.00 +0.421 C ATOM 11 O LIG 1 2.560 2.388 -2.323 0.00 0.00 -0.223 OA ATOM 12 C LIG 1 1.269 -1.751 1.595 0.00 0.00 +0.012 A ATOM 13 C LIG 1 0.779 0.404 -1.331 0.00 0.00 +0.143 A BRANCH 13 14 ATOM 14 C LIG 1 0.156 1.030 -2.475 0.00 0.00 +0.357 C ATOM 15 O LIG 1 0.555 0.958 -3.628 0.00 0.00 -0.243 OA BRANCH 14 16 ATOM 16 O LIG 1 -0.947 1.704 -2.055 0.00 0.00 -0.460 OA BRANCH 16 17 ATOM 17 C LIG 1 -1.685 2.390 -3.075 0.00 0.00 +0.229 C ATOM 18 C LIG 1 -1.108 3.777 -3.285 0.00 0.00 +0.048 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 10 19 ATOM 19 O LIG 1 4.301 1.086 -1.538 0.00 0.00 -0.442 OA BRANCH 19 20 ATOM 20 C LIG 1 5.355 1.885 -2.135 0.00 0.00 +0.107 C ATOM 21 C LIG 1 6.659 1.189 -1.715 0.00 0.00 +0.055 C ATOM 22 C LIG 1 5.359 3.311 -1.572 0.00 0.00 +0.055 C ATOM 23 C LIG 1 5.262 1.873 -3.665 0.00 0.00 +0.055 C ENDBRANCH 19 20 ENDBRANCH 10 19 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 -2.107 0.279 0.494 0.00 0.00 +0.238 C ATOM 25 N LIG 1 -1.534 0.674 1.694 0.00 0.00 -0.311 N ATOM 26 H LIG 1 -0.544 0.506 1.817 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -3.221 0.673 0.148 0.00 0.00 -0.273 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.116 1.752 2.485 0.00 0.00 +0.073 C ATOM 29 C LIG 1 -1.646 1.654 3.946 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -0.395 2.489 4.198 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -0.637 3.974 3.917 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -1.724 4.231 2.872 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -1.787 3.112 1.841 0.00 0.00 +0.022 C ENDBRANCH 25 28 ENDBRANCH 1 24 BRANCH 1 35 ATOM 34 C LIG 1 -1.071 -3.143 -0.925 0.00 0.00 +0.217 C ATOM 35 N LIG 1 -1.492 -2.204 0.019 0.00 0.00 -0.281 N ATOM 36 O LIG 1 -0.617 -2.803 -2.018 0.00 0.00 -0.276 OA BRANCH 34 37 ATOM 37 C LIG 1 -1.189 -4.614 -0.544 0.00 0.00 +0.096 C BRANCH 37 39 ATOM 38 C LIG 1 0.959 -5.546 -1.527 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -0.564 -5.563 -1.568 0.00 0.00 +0.006 C ENDBRANCH 37 39 ENDBRANCH 34 37 BRANCH 35 40 ATOM 40 C LIG 1 -2.363 -2.549 1.148 0.00 0.00 +0.144 C BRANCH 40 41 ATOM 41 C LIG 1 -3.850 -2.490 0.878 0.00 0.00 -0.030 A ATOM 42 C LIG 1 -4.406 -2.588 -0.406 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -5.791 -2.563 -0.589 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.641 -2.450 0.508 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.108 -2.362 1.791 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.724 -2.385 1.974 0.00 0.00 +0.005 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 13