REMARK Name = BDB037673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.657 -1.430 0.321 0.00 0.00 -0.249 N ATOM 2 C LIG 1 -1.353 -1.339 -0.106 0.00 0.00 +0.130 A ATOM 3 N LIG 1 -0.526 -2.287 -0.730 0.00 0.00 -0.255 N ATOM 4 C LIG 1 0.768 -1.860 -1.103 0.00 0.00 +0.242 C ATOM 5 C LIG 1 1.010 -0.337 -1.213 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.419 0.452 -0.034 0.00 0.00 +0.084 C ATOM 7 O LIG 1 1.669 -2.655 -1.400 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.956 -0.058 0.235 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.101 0.594 0.775 0.00 0.00 +0.153 A ATOM 10 N LIG 1 -3.125 -0.275 0.840 0.00 0.00 -0.165 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.200 0.346 1.279 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.737 1.525 1.836 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.483 1.492 3.015 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.705 0.278 3.648 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.422 0.242 4.778 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.188 -0.900 3.130 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.444 -0.867 1.949 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 9 18 ATOM 18 C LIG 1 -2.199 2.002 1.234 0.00 0.00 +0.268 C ATOM 19 N LIG 1 -3.464 2.558 1.430 0.00 0.00 -0.280 N ATOM 20 C LIG 1 -3.598 3.914 1.960 0.00 0.00 +0.179 C ATOM 21 C LIG 1 -5.086 4.244 1.772 0.00 0.00 +0.039 C ATOM 22 C LIG 1 -5.479 3.409 0.564 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -4.691 2.123 0.775 0.00 0.00 +0.109 C ATOM 24 O LIG 1 -1.194 2.693 1.395 0.00 0.00 -0.268 OA BRANCH 20 25 ATOM 25 C LIG 1 -3.229 4.026 3.386 0.00 0.00 +0.085 C ATOM 26 N LIG 1 -3.003 4.137 4.520 0.00 0.00 -0.195 NA ENDBRANCH 20 25 ENDBRANCH 9 18 BRANCH 5 27 ATOM 27 N LIG 1 2.437 -0.082 -1.419 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.056 -0.855 -1.203 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.866 0.869 -2.317 0.00 0.00 +0.245 C ATOM 30 O LIG 1 2.113 1.601 -2.950 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 4.332 0.910 -2.553 0.00 0.00 +0.037 A ATOM 32 C LIG 1 5.247 0.655 -1.522 0.00 0.00 +0.025 A ATOM 33 C LIG 1 6.629 0.671 -1.780 0.00 0.00 +0.056 A ATOM 34 C LIG 1 7.073 0.950 -3.083 0.00 0.00 +0.012 A ATOM 35 C LIG 1 6.162 1.232 -4.101 0.00 0.00 +0.001 A ATOM 36 C LIG 1 4.793 1.216 -3.837 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 7.623 0.357 -0.692 0.00 0.00 +0.417 C ATOM 38 F LIG 1 8.767 1.090 -0.791 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.140 0.582 0.561 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.015 -0.948 -0.714 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 5 27 BRANCH 3 41 ATOM 41 C LIG 1 -0.792 -3.716 -0.865 0.00 0.00 +0.112 C ATOM 42 C LIG 1 -0.438 -4.486 0.397 0.00 0.00 +0.025 C ENDBRANCH 3 41 BRANCH 1 43 ATOM 43 C LIG 1 -3.611 -2.518 0.233 0.00 0.00 +0.145 C BRANCH 43 45 ATOM 44 C LIG 1 -5.170 -3.786 -1.276 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.360 -2.516 -1.097 0.00 0.00 +0.020 C ENDBRANCH 43 45 ENDBRANCH 1 43 TORSDOF 9