REMARK Name = BDB046274 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.069 2.143 -0.182 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.307 3.150 0.868 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -1.123 2.888 1.421 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.472 3.150 1.528 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.216 2.526 -0.984 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.108 3.897 -1.371 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.592 4.320 -0.653 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 2.502 2.322 -0.167 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 3.806 2.408 -1.002 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 4.932 1.786 -0.163 0.00 0.00 +0.216 C ATOM 11 N LIG 1 4.921 0.402 -0.175 0.00 0.00 -0.315 N ATOM 12 H LIG 1 4.442 -0.045 -0.946 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 5.727 2.435 0.506 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 5.981 -0.349 0.476 0.00 0.00 +0.110 C BRANCH 14 15 ATOM 15 C LIG 1 5.587 -1.802 0.843 0.00 0.00 -0.015 C ATOM 16 C LIG 1 4.309 -1.790 1.712 0.00 0.00 +0.013 C ATOM 17 C LIG 1 5.298 -2.625 -0.427 0.00 0.00 +0.013 C BRANCH 15 18 ATOM 18 C LIG 1 6.715 -2.467 1.692 0.00 0.00 +0.046 C BRANCH 18 19 ATOM 19 C LIG 1 8.074 -2.591 1.045 0.00 0.00 -0.012 A ATOM 20 C LIG 1 8.419 -3.733 0.315 0.00 0.00 +0.127 A ATOM 21 F LIG 1 7.537 -4.735 0.184 0.00 0.00 -0.205 F ATOM 22 C LIG 1 9.666 -3.860 -0.290 0.00 0.00 +0.038 A ATOM 23 C LIG 1 10.601 -2.834 -0.167 0.00 0.00 +0.003 A ATOM 24 C LIG 1 10.281 -1.691 0.565 0.00 0.00 +0.000 A ATOM 25 C LIG 1 9.027 -1.570 1.171 0.00 0.00 +0.006 A ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 26 ATOM 26 C LIG 1 4.156 3.812 -1.565 0.00 0.00 -0.005 C ATOM 27 C LIG 1 4.219 4.937 -0.530 0.00 0.00 +0.008 C ATOM 28 C LIG 1 5.450 3.784 -2.391 0.00 0.00 +0.008 C ENDBRANCH 9 26 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 29 ATOM 29 C LIG 1 -1.282 2.070 -1.143 0.00 0.00 +0.025 C BRANCH 29 30 ATOM 30 C LIG 1 -2.659 1.717 -0.513 0.00 0.00 -0.003 C BRANCH 30 31 ATOM 31 C LIG 1 -3.819 1.768 -1.565 0.00 0.00 -0.014 C ATOM 32 C LIG 1 -4.034 3.184 -2.114 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -3.655 0.788 -2.730 0.00 0.00 +0.007 C ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 -2.593 0.358 0.232 0.00 0.00 +0.039 C BRANCH 34 39 ATOM 35 C LIG 1 -5.775 -1.518 1.181 0.00 0.00 +0.162 A ATOM 36 C LIG 1 -6.241 -0.785 2.283 0.00 0.00 +0.162 A ATOM 37 C LIG 1 -5.517 0.334 2.698 0.00 0.00 +0.049 A ATOM 38 C LIG 1 -4.341 0.705 2.032 0.00 0.00 +0.007 A ATOM 39 C LIG 1 -3.867 -0.037 0.942 0.00 0.00 -0.043 A ATOM 40 C LIG 1 -4.590 -1.162 0.529 0.00 0.00 +0.053 A BRANCH 36 41 ATOM 41 O LIG 1 -7.402 -1.231 2.858 0.00 0.00 -0.491 OA ATOM 42 C LIG 1 -7.914 -0.492 3.958 0.00 0.00 +0.277 C ENDBRANCH 36 41 BRANCH 35 43 ATOM 43 O LIG 1 -6.477 -2.630 0.784 0.00 0.00 -0.488 OA BRANCH 43 44 ATOM 44 C LIG 1 -6.974 -2.492 -0.552 0.00 0.00 +0.231 C BRANCH 44 45 ATOM 45 C LIG 1 -8.238 -3.333 -0.693 0.00 0.00 +0.069 C BRANCH 45 46 ATOM 46 C LIG 1 -9.354 -2.839 0.227 0.00 0.00 +0.163 C BRANCH 46 48 ATOM 47 C LIG 1 -10.679 -4.777 0.595 0.00 0.00 +0.193 C ATOM 48 O LIG 1 -10.581 -3.516 -0.056 0.00 0.00 -0.383 OA ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 34 39 ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 22