REMARK Name = BDB064989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.739 2.127 -0.394 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -0.327 3.038 -0.597 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 0.130 1.165 0.080 0.00 0.00 +0.252 C ATOM 4 O LIG 1 -0.156 -0.007 0.310 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.542 1.652 0.284 0.00 0.00 +0.080 A ATOM 6 C LIG 1 1.944 2.991 -0.012 0.00 0.00 +0.150 A ATOM 7 N LIG 1 3.276 3.317 0.213 0.00 0.00 -0.306 N ATOM 8 C LIG 1 3.424 4.636 -0.134 0.00 0.00 +0.112 A ATOM 9 C LIG 1 2.183 5.049 -0.556 0.00 0.00 +0.131 A ATOM 10 C LIG 1 4.226 2.426 0.698 0.00 0.00 +0.097 A ATOM 11 C LIG 1 3.865 1.158 0.974 0.00 0.00 -0.016 A ATOM 12 N LIG 1 1.271 4.028 -0.483 0.00 0.00 -0.235 NA ATOM 13 C LIG 1 2.463 0.782 0.756 0.00 0.00 +0.023 A BRANCH 11 14 ATOM 14 C LIG 1 4.819 0.115 1.511 0.00 0.00 +0.121 C BRANCH 14 15 ATOM 15 N LIG 1 4.916 -1.079 0.657 0.00 0.00 -0.298 NA ATOM 16 C LIG 1 5.559 -2.206 1.353 0.00 0.00 +0.093 C ATOM 17 C LIG 1 7.079 -2.063 1.505 0.00 0.00 +0.069 C ATOM 18 C LIG 1 7.736 -1.805 0.144 0.00 0.00 +0.011 C ATOM 19 C LIG 1 7.064 -0.637 -0.572 0.00 0.00 +0.016 C ATOM 20 C LIG 1 5.549 -0.832 -0.645 0.00 0.00 +0.085 C BRANCH 17 21 ATOM 21 C LIG 1 7.657 -3.312 2.156 0.00 0.00 +0.345 C ATOM 22 F LIG 1 7.120 -3.472 3.392 0.00 0.00 -0.209 F ATOM 23 F LIG 1 8.992 -3.153 2.338 0.00 0.00 -0.209 F ENDBRANCH 17 21 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 3 5 BRANCH 1 26 ATOM 24 C LIG 1 -4.234 0.729 -0.741 0.00 0.00 -0.032 A ATOM 25 C LIG 1 -2.867 0.852 -0.394 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -2.108 1.989 -0.692 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -2.730 3.066 -1.325 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -4.074 2.991 -1.679 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -4.808 1.837 -1.397 0.00 0.00 +0.005 A BRANCH 24 30 ATOM 30 C LIG 1 -5.065 -0.611 -0.392 0.00 0.00 +0.056 C ATOM 31 C LIG 1 -4.376 -1.991 -0.754 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.113 -1.929 -2.117 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -6.192 -1.074 -1.393 0.00 0.00 +0.024 C BRANCH 30 36 ATOM 34 C LIG 1 -7.705 0.702 0.973 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -6.654 -0.004 1.651 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.529 -0.575 1.119 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -4.830 -1.119 2.095 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -5.509 -0.916 3.274 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -6.600 -0.249 2.992 0.00 0.00 +0.224 A ENDBRANCH 30 36 BRANCH 32 40 ATOM 40 C LIG 1 -5.494 -3.229 -2.820 0.00 0.00 +0.122 C BRANCH 40 41 ATOM 41 C LIG 1 -6.402 -4.082 -2.039 0.00 0.00 +0.063 C ATOM 42 N LIG 1 -7.146 -4.745 -1.445 0.00 0.00 -0.197 NA ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 30 ENDBRANCH 1 26 TORSDOF 9