REMARK Name = BDB055234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.186 -1.142 0.565 0.00 0.00 +0.077 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.922 -1.099 -0.777 0.00 0.00 +0.216 C ATOM 3 N LIG 1 1.765 -0.017 -0.912 0.00 0.00 -0.310 N ATOM 4 H LIG 1 2.075 0.464 -0.062 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.826 -1.973 -1.638 0.00 0.00 -0.276 OA BRANCH 3 6 ATOM 6 C LIG 1 2.482 0.268 -2.148 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.579 -0.795 -2.460 0.00 0.00 +0.139 C BRANCH 7 8 ATOM 8 O LIG 1 4.402 -0.408 -3.569 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 3.814 -0.354 -4.342 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.473 -1.245 -1.294 0.00 0.00 +0.073 C BRANCH 10 11 ATOM 11 C LIG 1 5.198 -0.187 -0.512 0.00 0.00 +0.010 C ATOM 12 C LIG 1 6.283 0.476 -0.938 0.00 0.00 +0.017 C BRANCH 11 13 ATOM 13 C LIG 1 4.704 0.059 0.868 0.00 0.00 +0.240 C ATOM 14 N LIG 1 5.522 -0.492 1.828 0.00 0.00 -0.311 N ATOM 15 H LIG 1 6.397 -0.918 1.544 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 3.655 0.663 1.067 0.00 0.00 -0.271 OA BRANCH 14 17 ATOM 17 C LIG 1 5.280 -0.319 3.246 0.00 0.00 +0.107 C BRANCH 17 18 ATOM 18 C LIG 1 4.959 -1.649 3.944 0.00 0.00 -0.000 C ATOM 19 C LIG 1 4.547 -1.392 5.399 0.00 0.00 +0.009 C ATOM 20 C LIG 1 6.140 -2.620 3.902 0.00 0.00 +0.009 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 2.979 1.734 -2.198 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 1.861 2.792 -2.403 0.00 0.00 -0.009 C ATOM 23 C LIG 1 0.873 2.855 -1.220 0.00 0.00 +0.003 C ATOM 24 C LIG 1 0.221 4.224 -1.091 0.00 0.00 +0.000 C ATOM 25 C LIG 1 1.256 5.309 -0.794 0.00 0.00 +0.000 C ATOM 26 C LIG 1 2.612 5.039 -1.453 0.00 0.00 +0.000 C ATOM 27 C LIG 1 2.474 4.181 -2.710 0.00 0.00 +0.003 C ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 C LIG 1 -1.108 -1.976 0.451 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -2.286 -1.186 -0.149 0.00 0.00 +0.136 C BRANCH 29 30 ATOM 30 O LIG 1 -1.895 -0.557 -1.366 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -2.705 -0.308 -1.844 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -3.567 -2.054 -0.333 0.00 0.00 +0.109 C BRANCH 32 33 ATOM 33 N LIG 1 -4.695 -1.218 -0.760 0.00 0.00 -0.275 N ATOM 34 H LIG 1 -4.884 -1.085 -1.745 0.00 0.00 +0.152 HD ATOM 35 C LIG 1 -5.363 -0.383 0.080 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -5.178 -0.303 1.282 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -6.247 0.331 -0.648 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -7.150 1.283 -0.018 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -8.009 1.828 -1.169 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -8.065 0.582 0.994 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -6.377 2.446 0.616 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -3.438 -3.304 -1.242 0.00 0.00 +0.060 C BRANCH 42 43 ATOM 43 C LIG 1 -3.393 -3.064 -2.736 0.00 0.00 -0.046 A ATOM 44 C LIG 1 -4.571 -3.087 -3.497 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -4.540 -2.849 -4.872 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -3.322 -2.618 -5.509 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -2.143 -2.615 -4.770 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -2.178 -2.834 -3.388 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 1.126 -1.721 1.641 0.00 0.00 +0.013 C BRANCH 49 50 ATOM 50 C LIG 1 1.124 -0.919 2.952 0.00 0.00 +0.005 C BRANCH 50 51 ATOM 51 C LIG 1 -0.213 -0.952 3.700 0.00 0.00 +0.026 C BRANCH 51 53 ATOM 52 C LIG 1 -0.829 0.975 5.186 0.00 0.00 +0.004 C ATOM 53 C LIG 1 -0.134 -0.149 4.970 0.00 0.00 -0.034 C ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 24