REMARK Name = BDB011003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.706 -0.785 0.084 0.00 0.00 -0.237 N ATOM 2 N LIG 1 0.434 -1.251 0.659 0.00 0.00 -0.166 NA ATOM 3 C LIG 1 1.435 -0.886 -0.154 0.00 0.00 +0.094 A ATOM 4 C LIG 1 0.901 -0.171 -1.279 0.00 0.00 +0.032 A ATOM 5 C LIG 1 1.611 0.373 -2.353 0.00 0.00 +0.066 A ATOM 6 C LIG 1 3.004 0.126 -2.192 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.595 -0.579 -1.085 0.00 0.00 -0.031 A ATOM 8 C LIG 1 2.813 -1.113 -0.029 0.00 0.00 +0.035 A ATOM 9 C LIG 1 -0.455 -0.120 -1.098 0.00 0.00 +0.123 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.403 -0.774 0.790 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -3.162 -0.548 0.153 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -1.961 -1.007 0.705 0.00 0.00 +0.084 A ATOM 13 C LIG 1 -2.025 -1.698 1.904 0.00 0.00 +0.138 A ATOM 14 N LIG 1 -3.182 -1.947 2.559 0.00 0.00 -0.261 NA ATOM 15 C LIG 1 -4.321 -1.490 1.988 0.00 0.00 +0.115 A BRANCH 10 19 ATOM 16 C LIG 1 -8.467 -2.223 -0.941 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -7.133 -1.839 -0.334 0.00 0.00 -0.012 C ATOM 18 C LIG 1 -6.229 -0.911 -1.181 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -5.776 -0.226 0.163 0.00 0.00 +0.057 C ATOM 20 C LIG 1 -7.156 -0.714 0.728 0.00 0.00 +0.022 C BRANCH 19 21 ATOM 21 C LIG 1 -5.703 1.349 0.047 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -5.758 2.265 1.061 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.906 2.015 2.468 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -5.613 3.484 0.474 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -5.468 3.331 -0.822 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -5.516 1.984 -1.091 0.00 0.00 -0.134 NA ENDBRANCH 19 21 ENDBRANCH 10 19 ENDBRANCH 1 12 BRANCH 5 27 ATOM 27 C LIG 1 1.050 1.123 -3.519 0.00 0.00 +0.418 C ATOM 28 F LIG 1 0.464 2.296 -3.155 0.00 0.00 -0.166 F ATOM 29 F LIG 1 0.098 0.418 -4.190 0.00 0.00 -0.166 F ATOM 30 F LIG 1 1.990 1.452 -4.450 0.00 0.00 -0.166 F ENDBRANCH 5 27 BRANCH 7 31 ATOM 31 C LIG 1 5.104 -0.778 -1.052 0.00 0.00 +0.119 C BRANCH 31 32 ATOM 32 N LIG 1 5.725 -0.259 0.175 0.00 0.00 -0.298 NA ATOM 33 C LIG 1 7.055 -0.856 0.373 0.00 0.00 +0.088 C ATOM 34 C LIG 1 7.890 -0.077 1.399 0.00 0.00 +0.000 C ATOM 35 C LIG 1 9.201 -0.796 1.709 0.00 0.00 +0.009 C ATOM 36 C LIG 1 8.155 1.353 0.903 0.00 0.00 +0.006 C ATOM 37 C LIG 1 7.064 1.853 -0.044 0.00 0.00 +0.016 C ATOM 38 C LIG 1 5.714 1.209 0.259 0.00 0.00 +0.085 C ENDBRANCH 31 32 ENDBRANCH 7 31 TORSDOF 6