REMARK Name = BDB045491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.334 0.761 -0.723 0.00 0.00 -0.285 N ATOM 2 C LIG 1 0.560 2.079 -1.132 0.00 0.00 +0.306 C ATOM 3 N LIG 1 -0.554 2.889 -1.115 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.440 2.435 -0.975 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 1.680 2.447 -1.480 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -0.628 4.271 -1.393 0.00 0.00 +0.035 A ATOM 7 C LIG 1 0.483 5.082 -1.642 0.00 0.00 +0.026 A ATOM 8 C LIG 1 0.319 6.447 -1.903 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -0.954 6.999 -1.912 0.00 0.00 +0.124 A ATOM 10 F LIG 1 -1.108 8.306 -2.162 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.070 6.213 -1.661 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -1.907 4.850 -1.400 0.00 0.00 +0.026 A ENDBRANCH 3 6 BRANCH 1 13 ATOM 13 C LIG 1 -0.919 0.235 -0.168 0.00 0.00 +0.114 C BRANCH 13 14 ATOM 14 C LIG 1 -1.832 -0.322 -1.266 0.00 0.00 +0.054 C BRANCH 14 18 ATOM 15 C LIG 1 -5.758 -1.278 0.284 0.00 0.00 +0.122 A ATOM 16 C LIG 1 -4.660 -2.096 0.566 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -3.393 -1.802 0.057 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -3.201 -0.668 -0.739 0.00 0.00 -0.046 A ATOM 19 C LIG 1 -4.298 0.157 -1.011 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -5.567 -0.146 -0.501 0.00 0.00 +0.046 A BRANCH 15 21 ATOM 21 O LIG 1 -6.923 -1.692 0.858 0.00 0.00 -0.475 OA BRANCH 21 23 ATOM 22 C LIG 1 -8.424 -1.613 -1.065 0.00 0.00 +0.067 C ATOM 23 C LIG 1 -8.208 -1.240 0.412 0.00 0.00 +0.200 C ATOM 24 C LIG 1 -9.191 -2.067 1.263 0.00 0.00 +0.067 C BRANCH 23 25 ATOM 25 C LIG 1 -8.534 0.246 0.715 0.00 0.00 +0.348 C ATOM 26 O LIG 1 -7.836 0.992 1.389 0.00 0.00 -0.247 OA BRANCH 25 27 ATOM 27 O LIG 1 -9.700 0.694 0.185 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 -10.234 0.036 -0.296 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 1 13 BRANCH 1 29 ATOM 29 C LIG 1 1.462 -0.172 -0.789 0.00 0.00 +0.109 C BRANCH 29 30 ATOM 30 C LIG 1 2.299 -0.136 0.492 0.00 0.00 +0.019 C BRANCH 30 31 ATOM 31 C LIG 1 3.416 -1.184 0.520 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 4.517 -0.922 -0.511 0.00 0.00 +0.000 C BRANCH 32 33 ATOM 33 C LIG 1 5.634 -1.974 -0.491 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 6.442 -2.063 0.818 0.00 0.00 -0.011 C ATOM 35 C LIG 1 7.086 -0.716 1.199 0.00 0.00 +0.003 C ATOM 36 C LIG 1 8.331 -0.851 2.080 0.00 0.00 +0.000 C ATOM 37 C LIG 1 8.303 -2.121 2.918 0.00 0.00 +0.000 C ATOM 38 C LIG 1 8.242 -3.373 2.044 0.00 0.00 +0.000 C ATOM 39 C LIG 1 7.513 -3.158 0.714 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 14