REMARK Name = BDB042936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.000 -1.343 0.420 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 0.833 -1.838 1.210 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.451 -0.353 1.452 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.510 0.238 0.420 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -1.834 0.222 1.086 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -1.661 -0.155 2.501 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.171 -0.009 2.792 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.961 -0.104 1.255 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.495 1.457 0.906 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.391 1.649 -0.157 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -3.936 2.865 -0.394 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -3.654 3.879 0.455 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -2.818 3.638 1.485 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.200 2.475 1.746 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -3.741 0.681 -1.072 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.133 -0.549 -0.594 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -5.114 -0.764 0.387 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.408 -2.061 0.823 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -4.758 -3.138 0.236 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -5.042 -4.381 0.642 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -3.823 -2.947 -0.776 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -3.515 -1.652 -1.197 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -5.851 0.337 1.031 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -6.816 1.057 0.298 0.00 0.00 -0.292 N ATOM 25 O LIG 1 -5.561 0.564 2.205 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -7.393 0.533 -0.971 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.031 1.363 -2.204 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.895 0.259 -0.898 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -7.364 2.247 0.996 0.00 0.00 +0.070 C ATOM 30 C LIG 1 -7.748 3.428 0.109 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -8.506 1.886 1.954 0.00 0.00 +0.028 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 32 ATOM 32 C LIG 1 3.229 -2.139 0.660 0.00 0.00 +0.059 C BRANCH 32 34 ATOM 33 C LIG 1 2.172 -4.471 0.217 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.245 -3.457 -0.190 0.00 0.00 -0.000 C ATOM 35 C LIG 1 3.163 -3.211 -1.702 0.00 0.00 +0.009 C ENDBRANCH 32 34 BRANCH 32 36 ATOM 36 C LIG 1 4.484 -1.258 0.359 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 5.824 -1.984 0.550 0.00 0.00 +0.017 C BRANCH 37 38 ATOM 38 C LIG 1 7.025 -1.025 0.611 0.00 0.00 +0.084 C BRANCH 38 39 ATOM 39 N LIG 1 7.150 -0.107 -0.537 0.00 0.00 -0.305 NA ATOM 40 C LIG 1 7.421 -0.833 -1.781 0.00 0.00 +0.104 C BRANCH 39 41 ATOM 41 C LIG 1 8.201 0.897 -0.259 0.00 0.00 +0.096 C BRANCH 41 42 ATOM 42 C LIG 1 8.188 2.119 -1.201 0.00 0.00 +0.086 C ATOM 43 C LIG 1 6.855 2.867 -1.141 0.00 0.00 +0.018 C BRANCH 42 44 ATOM 44 C LIG 1 9.335 3.043 -0.815 0.00 0.00 +0.215 C ATOM 45 O LIG 1 9.204 4.122 -0.249 0.00 0.00 -0.276 OA ATOM 46 N LIG 1 10.582 2.576 -1.121 0.00 0.00 -0.329 N ATOM 47 H LIG 1 11.347 3.218 -0.951 0.00 0.00 +0.145 HD ATOM 48 H LIG 1 10.718 1.868 -1.830 0.00 0.00 +0.145 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 32 36 ENDBRANCH 1 32 TORSDOF 15