REMARK Name = BDB052879 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.337 2.581 2.797 0.00 0.00 +0.050 C ATOM 2 C LIG 1 2.363 1.466 2.460 0.00 0.00 +0.140 C ATOM 3 C LIG 1 2.939 0.817 3.737 0.00 0.00 +0.113 C ATOM 4 N LIG 1 3.448 1.763 4.733 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 3.651 1.280 5.609 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 2.587 2.920 4.959 0.00 0.00 +0.081 C ATOM 7 C LIG 1 1.209 2.817 4.312 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 -2.564 1.870 1.012 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -2.013 0.931 1.879 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -0.759 1.156 2.461 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.031 2.322 2.179 0.00 0.00 -0.042 A ATOM 12 C LIG 1 -0.593 3.259 1.304 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.844 3.030 0.725 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 -3.766 1.773 0.370 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -4.689 0.764 0.789 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 -4.515 -0.518 -0.025 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 -4.868 -0.324 -1.500 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 -6.221 0.087 -1.687 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 -7.160 -0.989 -1.601 0.00 0.00 +0.198 C BRANCH 19 21 ATOM 20 C LIG 1 -9.659 -1.381 -1.627 0.00 0.00 +0.125 A ATOM 21 C LIG 1 -8.571 -0.523 -1.893 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -8.820 0.737 -2.463 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -10.121 1.149 -2.750 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -11.190 0.302 -2.477 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.961 -0.959 -1.919 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 26 C LIG 1 -10.410 -3.478 -0.768 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -9.336 -2.603 -1.089 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 28 ATOM 28 O LIG 1 3.459 2.016 1.700 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 3.195 2.104 0.298 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 3.421 0.782 -0.397 0.00 0.00 -0.020 A ATOM 31 C LIG 1 4.506 -0.041 -0.033 0.00 0.00 +0.029 A ATOM 32 C LIG 1 4.778 -1.267 -0.663 0.00 0.00 +0.033 A ATOM 33 N LIG 1 5.846 -2.081 -0.299 0.00 0.00 -0.328 N ATOM 34 C LIG 1 6.029 -3.377 -0.958 0.00 0.00 +0.105 C ATOM 35 C LIG 1 5.601 -3.333 -2.413 0.00 0.00 +0.024 C ATOM 36 C LIG 1 4.144 -2.911 -2.489 0.00 0.00 +0.038 C ATOM 37 C LIG 1 3.924 -1.628 -1.729 0.00 0.00 -0.026 A ATOM 38 C LIG 1 2.831 -0.820 -2.095 0.00 0.00 +0.006 A ATOM 39 C LIG 1 2.585 0.380 -1.437 0.00 0.00 +0.006 A BRANCH 33 40 ATOM 40 C LIG 1 6.728 -1.815 0.847 0.00 0.00 +0.124 C BRANCH 40 41 ATOM 41 C LIG 1 8.086 -1.216 0.424 0.00 0.00 +0.123 C BRANCH 41 42 ATOM 42 N LIG 1 7.972 -0.122 -0.529 0.00 0.00 -0.314 N ATOM 43 H LIG 1 7.337 0.626 -0.283 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 8.200 -0.332 -1.873 0.00 0.00 +0.210 C ATOM 45 O LIG 1 8.726 -1.341 -2.335 0.00 0.00 -0.276 OA ATOM 46 C LIG 1 7.752 0.805 -2.754 0.00 0.00 +0.109 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 33 40 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15