REMARK Name = BDB033351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.458 0.866 -0.441 0.00 0.00 -0.300 NA ATOM 2 C LIG 1 1.223 0.346 -1.057 0.00 0.00 +0.085 C ATOM 3 C LIG 1 0.046 0.416 -0.083 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -0.147 1.856 0.404 0.00 0.00 +0.004 C ATOM 5 C LIG 1 -0.879 2.804 -0.577 0.00 0.00 +0.115 C ATOM 6 N LIG 1 -2.097 2.441 0.098 0.00 0.00 -0.311 N ATOM 7 C LIG 1 -1.394 2.063 1.294 0.00 0.00 +0.115 C ATOM 8 C LIG 1 1.151 2.397 0.996 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.278 2.269 -0.031 0.00 0.00 +0.085 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.280 3.217 0.052 0.00 0.00 +0.167 A ATOM 11 C LIG 1 -4.381 2.903 0.852 0.00 0.00 +0.186 A ATOM 12 C LIG 1 -5.477 3.735 0.712 0.00 0.00 +0.162 A ATOM 13 N LIG 1 -5.522 4.790 -0.126 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.426 4.981 -0.866 0.00 0.00 +0.223 A ATOM 15 N LIG 1 -3.305 4.252 -0.818 0.00 0.00 -0.217 NA BRANCH 11 16 ATOM 16 O LIG 1 -4.300 1.821 1.697 0.00 0.00 -0.450 OA BRANCH 16 17 ATOM 17 C LIG 1 -5.437 1.396 2.334 0.00 0.00 +0.141 A ATOM 18 C LIG 1 -6.347 0.527 1.720 0.00 0.00 +0.082 A ATOM 19 C LIG 1 -7.478 0.081 2.407 0.00 0.00 +0.055 A ATOM 20 C LIG 1 -7.662 0.481 3.723 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -8.737 0.053 4.397 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.747 1.315 4.359 0.00 0.00 +0.042 A ATOM 23 C LIG 1 -5.624 1.771 3.666 0.00 0.00 +0.050 A BRANCH 18 24 ATOM 24 C LIG 1 -6.172 0.122 0.321 0.00 0.00 +0.251 C ATOM 25 N LIG 1 -5.388 -1.004 0.009 0.00 0.00 -0.292 N ATOM 26 O LIG 1 -6.759 0.820 -0.504 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -4.694 -1.804 1.055 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -5.344 -3.170 1.284 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -3.182 -1.906 0.880 0.00 0.00 +0.028 C ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 -5.198 -1.251 -1.444 0.00 0.00 +0.070 C ATOM 31 C LIG 1 -5.140 -2.712 -1.880 0.00 0.00 +0.028 C ATOM 32 C LIG 1 -4.014 -0.458 -2.003 0.00 0.00 +0.028 C ENDBRANCH 25 30 ENDBRANCH 18 24 ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 6 10 BRANCH 1 33 ATOM 33 C LIG 1 3.607 0.747 -1.364 0.00 0.00 +0.116 C BRANCH 33 37 ATOM 34 C LIG 1 7.024 -0.840 -0.960 0.00 0.00 +0.093 C ATOM 35 C LIG 1 6.410 -0.168 -2.202 0.00 0.00 +0.179 C ATOM 36 O LIG 1 5.162 -0.770 -2.557 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 4.146 -0.700 -1.540 0.00 0.00 +0.132 C ATOM 38 C LIG 1 4.643 -1.342 -0.238 0.00 0.00 +0.034 C ATOM 39 C LIG 1 6.006 -0.797 0.188 0.00 0.00 +0.024 C BRANCH 34 40 ATOM 40 N LIG 1 7.364 -2.245 -1.217 0.00 0.00 -0.226 NA ATOM 41 H LIG 1 6.679 -2.603 -1.877 0.00 0.00 +0.138 HD BRANCH 40 42 ATOM 42 S LIG 1 8.863 -2.700 -1.847 0.00 0.00 +0.107 S ATOM 43 O LIG 1 8.916 -2.006 -3.111 0.00 0.00 -0.232 OA ATOM 44 N LIG 1 8.807 -4.217 -1.691 0.00 0.00 -0.239 NA ATOM 45 H LIG 1 8.032 -4.615 -2.220 0.00 0.00 +0.198 HD BRANCH 42 47 ATOM 46 C LIG 1 10.019 -2.455 0.649 0.00 0.00 +0.020 C ATOM 47 C LIG 1 10.156 -2.062 -0.807 0.00 0.00 +0.126 C ENDBRANCH 42 47 ENDBRANCH 40 42 ENDBRANCH 34 40 ENDBRANCH 33 37 ENDBRANCH 1 33 TORSDOF 11