REMARK Name = BDB038414 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.419 -1.125 0.009 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.604 -1.342 -0.913 0.00 0.00 +0.253 C ATOM 3 O LIG 1 0.596 -1.585 -2.105 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.866 -1.242 -0.165 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.160 -1.371 -0.635 0.00 0.00 +0.019 A ATOM 6 C LIG 1 4.209 -1.220 0.281 0.00 0.00 -0.021 A ATOM 7 C LIG 1 3.915 -0.963 1.643 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.592 -0.839 2.108 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.573 -0.979 1.170 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.092 -0.886 1.345 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.091 -0.861 0.339 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -2.744 -0.903 0.688 0.00 0.00 +0.054 A ATOM 13 C LIG 1 -1.794 -1.084 -0.308 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.163 -1.228 -1.595 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -3.466 -1.151 -1.964 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -4.452 -0.972 -1.001 0.00 0.00 +0.033 A BRANCH 11 18 ATOM 17 C LIG 1 -5.612 0.435 1.990 0.00 0.00 +0.064 A ATOM 18 C LIG 1 -5.114 -0.698 1.365 0.00 0.00 +0.079 A ATOM 19 N LIG 1 -5.810 -1.750 1.920 0.00 0.00 -0.266 N ATOM 20 C LIG 1 -5.638 -3.157 1.633 0.00 0.00 +0.173 C ATOM 21 N LIG 1 -6.715 -1.372 2.844 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 -6.594 -0.041 2.876 0.00 0.00 +0.146 A BRANCH 17 25 ATOM 23 C LIG 1 -6.649 3.237 3.248 0.00 0.00 +0.152 C ATOM 24 N LIG 1 -5.608 3.062 2.273 0.00 0.00 -0.316 N ATOM 25 C LIG 1 -5.142 1.897 1.720 0.00 0.00 +0.167 A ATOM 26 N LIG 1 -4.178 2.207 0.874 0.00 0.00 -0.129 NA ATOM 27 N LIG 1 -4.014 3.571 0.871 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 -4.885 4.072 1.711 0.00 0.00 +0.225 A ENDBRANCH 17 25 ENDBRANCH 11 18 BRANCH 15 29 ATOM 29 C LIG 1 -3.751 -1.258 -3.448 0.00 0.00 +0.038 C ATOM 30 C LIG 1 -4.554 -0.179 -4.141 0.00 0.00 +0.010 C ATOM 31 C LIG 1 -5.113 -1.570 -4.024 0.00 0.00 +0.010 C ENDBRANCH 15 29 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 2.284 -0.548 3.550 0.00 0.00 +0.418 C ATOM 33 F LIG 1 1.378 -1.424 4.071 0.00 0.00 -0.166 F ATOM 34 F LIG 1 1.740 0.688 3.723 0.00 0.00 -0.166 F ATOM 35 F LIG 1 3.369 -0.603 4.368 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.645 -1.340 -0.174 0.00 0.00 +0.195 C BRANCH 36 37 ATOM 37 O LIG 1 6.400 -0.216 0.278 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 6.328 0.905 -0.611 0.00 0.00 +0.195 C BRANCH 38 39 ATOM 39 C LIG 1 7.561 0.940 -1.522 0.00 0.00 +0.089 C ATOM 40 C LIG 1 8.911 1.113 -0.769 0.00 0.00 +0.037 C ATOM 41 C LIG 1 9.320 2.139 -1.842 0.00 0.00 +0.006 C ATOM 42 C LIG 1 7.827 2.335 -2.159 0.00 0.00 +0.037 C BRANCH 39 43 ATOM 43 O LIG 1 7.507 -0.158 -2.469 0.00 0.00 -0.386 OA ATOM 44 H LIG 1 8.375 -0.168 -2.906 0.00 0.00 +0.210 HD ENDBRANCH 39 43 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 10