REMARK Name = BDB040229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.320 -1.250 -0.385 0.00 0.00 -0.033 A ATOM 2 C LIG 1 -1.914 -1.285 -0.270 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.136 -0.135 -0.432 0.00 0.00 +0.132 A ATOM 4 N LIG 1 -1.708 1.049 -0.699 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -3.045 1.106 -0.808 0.00 0.00 +0.217 A ATOM 6 C LIG 1 -3.873 0.008 -0.657 0.00 0.00 +0.071 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.269 -0.189 -0.319 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.114 0.915 -0.434 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.889 2.096 -0.625 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.484 0.410 -0.269 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.673 1.117 -0.297 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.865 0.405 -0.111 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.814 -0.999 0.083 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.595 -1.703 0.112 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.430 -0.965 -0.068 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.005 -1.416 -0.083 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.545 -3.191 0.332 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.849 -3.518 1.456 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.916 -3.837 -0.690 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.765 -3.777 0.456 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.199 1.123 -0.142 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.960 0.845 1.077 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.436 1.210 1.872 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.349 1.339 1.009 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.082 0.778 2.266 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.470 -0.467 1.441 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.219 0.364 0.166 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.493 2.830 0.789 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.243 -2.584 -0.174 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.475 -2.726 -1.155 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.546 -3.493 -2.114 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.709 -3.892 -0.884 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.542 -2.684 1.337 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -7.557 -2.478 2.101 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -6.760 -3.674 2.091 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.435 -3.799 1.759 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -5.084 -5.060 1.916 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -6.190 -5.768 2.321 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -7.187 -4.922 2.425 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 O LIG 1 -3.662 2.308 -1.075 0.00 0.00 -0.472 OA BRANCH 40 41 ATOM 41 C LIG 1 -2.732 3.380 -1.253 0.00 0.00 +0.266 C BRANCH 41 42 ATOM 42 C LIG 1 -3.532 4.623 -1.558 0.00 0.00 -0.010 A ATOM 43 C LIG 1 -4.011 5.434 -0.519 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -4.769 6.572 -0.802 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.064 6.905 -2.123 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.602 6.099 -3.163 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -3.844 4.962 -2.883 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 11