REMARK Name = BDB064113 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.845 2.350 -0.164 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.768 1.176 -0.515 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.860 0.723 -1.470 0.00 0.00 -0.288 N ATOM 4 C LIG 1 0.465 -0.686 -1.618 0.00 0.00 +0.184 C ATOM 5 C LIG 1 -0.969 -0.842 -1.238 0.00 0.00 +0.151 A ATOM 6 N LIG 1 -1.653 -1.955 -1.101 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 -2.951 -1.612 -0.794 0.00 0.00 -0.126 NA ATOM 8 C LIG 1 -3.036 -0.297 -0.725 0.00 0.00 +0.200 A ATOM 9 N LIG 1 -1.812 0.226 -1.032 0.00 0.00 -0.306 N ATOM 10 C LIG 1 -1.404 1.608 -1.190 0.00 0.00 +0.144 C ATOM 11 C LIG 1 -0.108 1.686 -1.997 0.00 0.00 +0.130 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 2.717 0.219 0.068 0.00 0.00 +0.072 A ATOM 13 C LIG 1 2.610 -0.115 1.413 0.00 0.00 +0.135 A ATOM 14 F LIG 1 1.625 0.389 2.169 0.00 0.00 -0.205 F ATOM 15 C LIG 1 3.507 -1.012 1.980 0.00 0.00 +0.039 A ATOM 16 C LIG 1 4.527 -1.562 1.198 0.00 0.00 +0.007 A ATOM 17 C LIG 1 4.667 -1.208 -0.155 0.00 0.00 -0.041 A ATOM 18 C LIG 1 3.740 -0.320 -0.723 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 5.766 -1.808 -1.005 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 7.144 -1.739 -0.359 0.00 0.00 +0.074 A ATOM 21 C LIG 1 7.901 -0.460 -0.350 0.00 0.00 +0.011 A ATOM 22 C LIG 1 9.150 -0.465 0.269 0.00 0.00 +0.050 A ATOM 23 C LIG 1 9.926 0.700 0.323 0.00 0.00 +0.014 A ATOM 24 C LIG 1 9.447 1.878 -0.247 0.00 0.00 +0.001 A ATOM 25 C LIG 1 8.199 1.890 -0.869 0.00 0.00 +0.001 A ATOM 26 C LIG 1 9.650 -1.713 0.868 0.00 0.00 +0.272 A ATOM 27 O LIG 1 10.743 -1.764 1.421 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 8.824 -2.805 0.767 0.00 0.00 -0.242 N ATOM 29 H LIG 1 9.155 -3.675 1.173 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 7.425 0.726 -0.923 0.00 0.00 +0.010 A ATOM 31 N LIG 1 7.601 -2.834 0.175 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 12 BRANCH 8 32 ATOM 32 C LIG 1 -4.233 0.418 -0.403 0.00 0.00 +0.172 A ATOM 33 O LIG 1 -5.477 -0.095 -0.677 0.00 0.00 -0.455 OA ATOM 34 C LIG 1 -6.412 0.798 -0.252 0.00 0.00 +0.120 A ATOM 35 C LIG 1 -5.793 1.895 0.302 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -4.401 1.648 0.214 0.00 0.00 +0.053 A BRANCH 34 37 ATOM 37 C LIG 1 -7.839 0.417 -0.458 0.00 0.00 +0.158 C BRANCH 37 38 ATOM 38 N LIG 1 -8.623 0.507 0.780 0.00 0.00 -0.295 NA ATOM 39 C LIG 1 -8.239 -0.510 1.766 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -9.414 -0.515 2.734 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -10.596 0.016 1.931 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -10.046 0.265 0.536 0.00 0.00 +0.085 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 8 32 TORSDOF 6