REMARK Name = BDB049774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.264 0.234 0.506 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.613 0.016 0.812 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -2.576 -0.086 -0.199 0.00 0.00 +0.008 A ATOM 4 C LIG 1 -2.173 0.059 -1.533 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.830 0.275 -1.845 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.123 0.360 -0.828 0.00 0.00 +0.045 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.984 -0.299 0.114 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -4.613 -1.213 0.997 0.00 0.00 +0.197 A ATOM 9 N LIG 1 -5.951 -1.026 0.972 0.00 0.00 -0.140 NA ATOM 10 N LIG 1 -6.083 -0.023 0.062 0.00 0.00 -0.149 N ATOM 11 N LIG 1 -4.936 0.431 -0.491 0.00 0.00 -0.146 NA BRANCH 10 12 ATOM 12 C LIG 1 -7.350 0.510 -0.290 0.00 0.00 +0.086 A ATOM 13 C LIG 1 -8.518 0.005 0.300 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -9.762 0.534 -0.052 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -9.844 1.563 -0.990 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.686 2.068 -1.579 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -7.438 1.545 -1.233 0.00 0.00 +0.029 A ENDBRANCH 10 12 BRANCH 8 18 ATOM 18 C LIG 1 -4.050 -2.260 1.843 0.00 0.00 +0.359 C ATOM 19 O LIG 1 -2.867 -2.553 1.922 0.00 0.00 -0.243 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.009 -2.912 2.562 0.00 0.00 -0.476 OA ATOM 21 H LIG 1 -5.876 -2.511 2.320 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 8 18 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 O LIG 1 0.555 0.303 1.599 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 1.960 0.472 1.395 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 2.641 -0.869 1.127 0.00 0.00 +0.100 C BRANCH 24 27 ATOM 25 C LIG 1 5.194 -1.812 3.113 0.00 0.00 +0.088 C ATOM 26 C LIG 1 5.127 -1.123 1.814 0.00 0.00 +0.126 A ATOM 27 C LIG 1 4.109 -0.724 0.974 0.00 0.00 +0.086 A ATOM 28 N LIG 1 4.644 -0.112 -0.137 0.00 0.00 -0.214 NA ATOM 29 C LIG 1 5.949 -0.164 0.057 0.00 0.00 +0.228 A ATOM 30 O LIG 1 6.312 -0.769 1.233 0.00 0.00 -0.440 OA BRANCH 29 31 ATOM 31 C LIG 1 7.030 0.330 -0.793 0.00 0.00 +0.037 A ATOM 32 C LIG 1 8.380 0.197 -0.433 0.00 0.00 +0.013 A ATOM 33 C LIG 1 9.393 0.679 -1.266 0.00 0.00 +0.001 A ATOM 34 C LIG 1 9.069 1.300 -2.471 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.735 1.440 -2.844 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.723 0.958 -2.010 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 9