REMARK Name = BDB040881 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.336 -0.164 -1.214 0.00 0.00 +0.172 C ATOM 2 C LIG 1 0.856 0.622 0.018 0.00 0.00 +0.083 C ATOM 3 C LIG 1 -0.234 -0.135 0.676 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.558 -0.312 2.041 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.602 -1.137 2.179 0.00 0.00 -0.170 NA ATOM 6 N LIG 1 -2.097 -1.240 0.913 0.00 0.00 -0.218 N ATOM 7 C LIG 1 0.112 0.249 3.239 0.00 0.00 +0.068 C ATOM 8 C LIG 1 -1.083 -0.984 -0.009 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.901 -1.405 -1.336 0.00 0.00 -0.252 N ATOM 10 C LIG 1 0.189 -0.829 -2.033 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.310 -0.942 -3.260 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 0.289 2.021 -0.198 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.548 2.356 -1.278 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -1.047 3.654 -1.419 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -0.716 4.625 -0.484 0.00 0.00 +0.123 A ATOM 16 F LIG 1 -1.199 5.867 -0.621 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.107 4.326 0.591 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.608 3.031 0.734 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -3.504 -1.300 0.740 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.299 -1.885 1.736 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -5.687 -1.913 1.595 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.287 -1.336 0.476 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.501 -0.718 -0.496 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.111 -0.691 -0.363 0.00 0.00 +0.028 A ENDBRANCH 6 19 BRANCH 1 26 ATOM 25 C LIG 1 3.396 1.216 -1.934 0.00 0.00 +0.245 C ATOM 26 N LIG 1 2.197 0.592 -2.140 0.00 0.00 -0.299 N ATOM 27 H LIG 1 1.858 0.671 -3.096 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 3.918 1.887 -2.817 0.00 0.00 -0.270 OA BRANCH 25 32 ATOM 29 C LIG 1 5.523 -1.544 1.677 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.065 -0.221 1.138 0.00 0.00 -0.050 A ATOM 31 C LIG 1 4.458 -0.137 -0.122 0.00 0.00 +0.016 A ATOM 32 C LIG 1 4.060 1.107 -0.623 0.00 0.00 +0.037 A ATOM 33 C LIG 1 4.311 2.278 0.096 0.00 0.00 +0.013 A ATOM 34 C LIG 1 4.928 2.200 1.343 0.00 0.00 +0.001 A ATOM 35 C LIG 1 5.301 0.957 1.862 0.00 0.00 +0.003 A ENDBRANCH 25 32 ENDBRANCH 1 26 BRANCH 9 36 ATOM 36 C LIG 1 -1.560 -2.528 -2.039 0.00 0.00 +0.077 C ATOM 37 C LIG 1 -2.602 -2.095 -3.072 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -2.064 -3.674 -1.162 0.00 0.00 +0.028 C ENDBRANCH 9 36 TORSDOF 5