REMARK Name = BDB044543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.310 -0.620 -0.411 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.142 0.354 -0.191 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.590 -1.119 -0.230 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.923 -2.231 -0.640 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.552 -0.160 0.501 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.909 -0.691 0.434 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.010 -1.608 0.869 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.010 0.121 0.324 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.916 1.335 0.144 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.364 -0.614 0.433 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.439 0.373 0.410 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.423 1.036 -0.354 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.928 0.906 1.564 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.769 0.436 2.678 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.607 2.037 1.263 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.201 2.844 2.310 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.133 3.395 3.261 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.293 2.073 3.059 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.853 4.023 1.570 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.543 -1.686 -0.655 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.506 -1.174 -2.078 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.671 -0.696 -2.694 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.632 -0.211 -4.002 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.431 -0.200 -4.707 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.267 -0.675 -4.106 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.303 -1.162 -2.799 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.119 0.093 1.952 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -2.067 -1.147 2.785 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -3.099 -2.062 2.767 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -2.736 -3.017 3.593 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -1.515 -2.760 4.149 0.00 0.00 -0.351 N ATOM 32 H LIG 1 -1.030 -3.349 4.812 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -1.075 -1.569 3.644 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.715 -1.381 -1.119 0.00 0.00 +0.108 C BRANCH 34 35 ATOM 35 C LIG 1 2.153 -1.071 -0.636 0.00 0.00 +0.213 C BRANCH 35 36 ATOM 36 C LIG 1 2.375 -1.423 0.852 0.00 0.00 +0.349 C ATOM 37 F LIG 1 2.271 -2.780 0.990 0.00 0.00 -0.192 F ATOM 38 F LIG 1 1.374 -0.889 1.610 0.00 0.00 -0.192 F BRANCH 36 41 ATOM 39 N LIG 1 4.849 -1.311 0.600 0.00 0.00 -0.299 N ATOM 40 H LIG 1 4.656 -1.518 -0.383 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 3.752 -0.917 1.350 0.00 0.00 +0.286 C ATOM 42 O LIG 1 3.879 -0.227 2.364 0.00 0.00 -0.269 OA BRANCH 39 43 ATOM 43 C LIG 1 6.178 -0.763 0.874 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 6.239 0.590 0.127 0.00 0.00 +0.234 C ATOM 45 N LIG 1 6.860 1.599 0.823 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.410 1.367 1.642 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.770 0.739 -1.000 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 7.196 2.861 0.199 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 8.639 2.858 -0.250 0.00 0.00 +0.058 A ATOM 50 N LIG 1 9.581 2.695 0.719 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 10.874 2.666 0.327 0.00 0.00 +0.111 A ATOM 52 C LIG 1 11.281 2.787 -0.991 0.00 0.00 +0.020 A ATOM 53 C LIG 1 10.306 2.946 -1.968 0.00 0.00 +0.003 A ATOM 54 C LIG 1 8.965 2.980 -1.598 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 7.279 -1.740 0.386 0.00 0.00 +0.015 C ATOM 56 C LIG 1 8.681 -1.135 0.535 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 8.079 -4.178 0.599 0.00 0.00 +0.004 C ATOM 58 C LIG 1 7.178 -3.081 1.153 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 36 41 ENDBRANCH 35 36 BRANCH 35 59 ATOM 59 O LIG 1 3.093 -1.815 -1.452 0.00 0.00 -0.383 OA ATOM 60 H LIG 1 2.822 -2.755 -1.419 0.00 0.00 +0.210 HD ENDBRANCH 35 59 ENDBRANCH 34 35 BRANCH 34 61 ATOM 61 C LIG 1 0.515 -1.288 -2.657 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 0.808 0.026 -3.419 0.00 0.00 -0.015 C ATOM 63 C LIG 1 2.292 0.240 -3.726 0.00 0.00 +0.007 C ATOM 64 C LIG 1 0.207 1.277 -2.785 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 34 61 ENDBRANCH 1 34 TORSDOF 23