REMARK Name = BDB038554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.850 -0.311 -1.962 0.00 0.00 +0.248 C ATOM 2 N LIG 1 0.363 0.750 -1.234 0.00 0.00 -0.280 N ATOM 3 H LIG 1 0.994 1.488 -0.934 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 0.190 -1.205 -2.482 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 4.609 0.141 -1.415 0.00 0.00 -0.016 A ATOM 6 C LIG 1 3.218 0.183 -1.204 0.00 0.00 +0.021 A ATOM 7 C LIG 1 2.328 -0.322 -2.164 0.00 0.00 +0.038 A ATOM 8 C LIG 1 2.829 -0.886 -3.343 0.00 0.00 +0.013 A ATOM 9 C LIG 1 4.202 -0.923 -3.574 0.00 0.00 +0.001 A ATOM 10 C LIG 1 5.082 -0.409 -2.621 0.00 0.00 +0.008 A BRANCH 5 12 ATOM 11 C LIG 1 5.591 0.209 0.936 0.00 0.00 +0.028 A ATOM 12 C LIG 1 5.556 0.660 -0.406 0.00 0.00 -0.007 A ATOM 13 C LIG 1 6.461 1.673 -0.787 0.00 0.00 +0.010 A ATOM 14 C LIG 1 7.362 2.232 0.124 0.00 0.00 +0.019 A ATOM 15 C LIG 1 7.376 1.795 1.448 0.00 0.00 +0.052 A ATOM 16 C LIG 1 6.491 0.793 1.850 0.00 0.00 +0.031 A BRANCH 11 19 ATOM 17 C LIG 1 5.486 -2.839 0.129 0.00 0.00 +0.152 C ATOM 18 N LIG 1 4.652 -2.146 1.073 0.00 0.00 -0.317 N ATOM 19 C LIG 1 4.700 -0.827 1.455 0.00 0.00 +0.164 A ATOM 20 N LIG 1 3.811 -0.648 2.415 0.00 0.00 -0.129 NA ATOM 21 N LIG 1 3.153 -1.835 2.629 0.00 0.00 -0.138 NA ATOM 22 C LIG 1 3.665 -2.723 1.813 0.00 0.00 +0.225 A ENDBRANCH 11 19 BRANCH 15 23 ATOM 23 C LIG 1 8.293 2.371 2.387 0.00 0.00 +0.099 C ATOM 24 N LIG 1 9.048 2.836 3.136 0.00 0.00 -0.191 NA ENDBRANCH 15 23 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 25 ATOM 25 C LIG 1 -0.969 1.005 -0.840 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -1.184 2.233 -0.165 0.00 0.00 +0.058 A ATOM 27 C LIG 1 -2.486 2.587 0.225 0.00 0.00 +0.077 A ATOM 28 C LIG 1 -3.539 1.681 -0.009 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -3.319 0.442 -0.630 0.00 0.00 -0.031 A ATOM 30 C LIG 1 -2.025 0.118 -1.052 0.00 0.00 +0.030 A BRANCH 27 31 ATOM 31 C LIG 1 -2.812 3.918 0.846 0.00 0.00 +0.419 C ATOM 32 F LIG 1 -1.773 4.458 1.550 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.861 3.879 1.713 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.138 4.855 -0.090 0.00 0.00 -0.166 F ENDBRANCH 27 31 BRANCH 26 35 ATOM 35 N LIG 1 -0.100 3.156 -0.121 0.00 0.00 -0.356 N ATOM 36 H LIG 1 -0.190 3.818 0.654 0.00 0.00 +0.142 HD ATOM 37 H LIG 1 -0.059 3.682 -0.995 0.00 0.00 +0.142 HD ENDBRANCH 26 35 BRANCH 29 38 ATOM 38 C LIG 1 -4.466 -0.511 -0.878 0.00 0.00 +0.116 C BRANCH 38 39 ATOM 39 N LIG 1 -5.186 -0.798 0.360 0.00 0.00 -0.307 NA ATOM 40 H LIG 1 -4.546 -1.215 1.040 0.00 0.00 +0.123 HD BRANCH 39 41 ATOM 41 C LIG 1 -6.318 -1.712 0.149 0.00 0.00 +0.082 C ATOM 42 C LIG 1 -6.715 -2.415 1.465 0.00 0.00 +0.131 C ATOM 43 C LIG 1 -7.468 -1.346 2.252 0.00 0.00 +0.033 C ATOM 44 C LIG 1 -8.096 -0.432 1.197 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -7.602 -0.943 -0.160 0.00 0.00 +0.021 C BRANCH 42 46 ATOM 46 O LIG 1 -5.592 -2.902 2.187 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -5.123 -3.524 1.605 0.00 0.00 +0.210 HD ENDBRANCH 42 46 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 2 25 TORSDOF 11