REMARK Name = BDB047195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.031 -0.927 -0.015 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.794 0.491 0.666 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -2.978 0.844 1.623 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -3.670 -0.366 2.217 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -4.292 -1.208 1.118 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.464 -1.333 -0.083 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.883 -2.051 -1.207 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.169 -2.334 -2.163 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.426 0.505 1.429 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.783 0.570 0.737 0.00 0.00 -0.298 N ATOM 11 C LIG 1 0.942 0.669 -0.718 0.00 0.00 +0.111 C ATOM 12 C LIG 1 2.264 0.069 -1.170 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.456 0.815 -0.556 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.131 1.375 0.837 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.021 0.586 1.523 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.426 0.439 2.665 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.534 -0.131 -0.487 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 5.801 0.418 -0.508 0.00 0.00 +0.215 A ATOM 19 N LIG 1 5.959 1.757 -0.489 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 7.229 2.216 -0.502 0.00 0.00 +0.115 A ATOM 21 C LIG 1 8.347 1.397 -0.527 0.00 0.00 +0.025 A ATOM 22 C LIG 1 8.162 0.012 -0.532 0.00 0.00 -0.027 A ATOM 23 C LIG 1 6.855 -0.483 -0.529 0.00 0.00 +0.072 A BRANCH 22 24 ATOM 24 C LIG 1 9.338 -0.925 -0.585 0.00 0.00 +0.113 C BRANCH 24 25 ATOM 25 N LIG 1 9.700 -1.242 -1.959 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 9.891 -0.377 -2.463 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 8.897 -1.661 -2.427 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 28 ATOM 28 C LIG 1 -5.271 -2.525 -1.269 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -5.596 -3.875 -1.114 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -6.943 -4.243 -1.238 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -7.886 -3.261 -1.506 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -7.582 -1.956 -1.668 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -6.276 -1.616 -1.565 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -4.536 -4.904 -0.842 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -5.064 -6.087 -0.409 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.664 -4.530 0.133 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.795 -5.218 -1.935 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 7 28 BRANCH 1 38 ATOM 38 C LIG 1 -1.130 -2.137 0.374 0.00 0.00 +0.027 C BRANCH 38 40 ATOM 39 C LIG 1 -0.359 -3.928 1.963 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -1.291 -2.738 1.768 0.00 0.00 -0.001 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 41 ATOM 41 O LIG 1 -1.853 1.446 -0.425 0.00 0.00 -0.475 OA BRANCH 41 42 ATOM 42 C LIG 1 -1.683 2.790 -0.270 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -1.935 3.526 -1.432 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -1.793 4.916 -1.451 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -1.381 5.599 -0.300 0.00 0.00 +0.055 A ATOM 46 C LIG 1 -1.132 4.859 0.864 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -1.278 3.466 0.878 0.00 0.00 +0.046 A BRANCH 45 48 ATOM 48 C LIG 1 -1.244 7.101 -0.302 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -0.913 7.607 -1.523 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.398 7.726 0.061 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -0.288 7.552 0.557 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 12