REMARK Name = BDB047431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.999 -0.630 1.665 0.00 0.00 -0.264 N ATOM 2 C LIG 1 4.004 -1.589 1.149 0.00 0.00 +0.121 C ATOM 3 C LIG 1 5.216 -1.700 2.099 0.00 0.00 +0.106 C ATOM 4 N LIG 1 5.823 -0.399 2.378 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 6.065 0.027 1.472 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 4.814 0.474 2.999 0.00 0.00 +0.178 C ATOM 7 C LIG 1 3.479 0.568 2.239 0.00 0.00 +0.234 C ATOM 8 O LIG 1 2.861 1.636 2.258 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -1.163 -1.171 0.731 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -0.759 -0.189 1.625 0.00 0.00 +0.047 A ATOM 11 C LIG 1 0.603 -0.021 1.925 0.00 0.00 +0.027 A ATOM 12 C LIG 1 1.602 -0.812 1.336 0.00 0.00 +0.037 A ATOM 13 C LIG 1 1.164 -1.819 0.460 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -0.195 -1.993 0.162 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -2.446 -1.440 0.350 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.443 -0.493 0.733 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -4.772 -0.882 0.094 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -4.698 -0.886 -1.432 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -5.933 -1.279 -2.034 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.952 -0.274 -1.990 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -8.727 0.494 -0.343 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -7.990 -0.555 -0.924 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -8.274 -1.880 -0.549 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -9.245 -2.159 0.411 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -9.954 -1.117 0.998 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.700 0.204 0.621 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -9.190 2.834 -0.263 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -8.421 1.757 -0.781 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 4.438 -1.216 -0.293 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 O LIG 1 5.221 -0.020 -0.303 0.00 0.00 -0.373 OA BRANCH 30 31 ATOM 31 C LIG 1 5.422 0.486 -1.616 0.00 0.00 +0.195 C BRANCH 31 32 ATOM 32 C LIG 1 6.537 1.498 -1.528 0.00 0.00 -0.010 A ATOM 33 C LIG 1 7.898 1.115 -1.544 0.00 0.00 +0.060 A ATOM 34 C LIG 1 8.888 2.109 -1.427 0.00 0.00 +0.013 A ATOM 35 C LIG 1 8.542 3.451 -1.281 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.203 3.823 -1.245 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.207 2.854 -1.362 0.00 0.00 +0.006 A BRANCH 33 38 ATOM 38 C LIG 1 8.313 -0.332 -1.692 0.00 0.00 +0.418 C ATOM 39 F LIG 1 9.663 -0.522 -1.653 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.907 -0.868 -2.880 0.00 0.00 -0.166 F ATOM 41 F LIG 1 7.801 -1.145 -0.727 0.00 0.00 -0.166 F ENDBRANCH 33 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 14