REMARK Name = BDB000894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.322 -0.777 0.964 0.00 0.00 +0.123 A ATOM 2 C LIG 1 -1.622 -1.898 0.505 0.00 0.00 +0.074 A ATOM 3 C LIG 1 -0.236 -1.927 0.410 0.00 0.00 +0.079 A ATOM 4 C LIG 1 0.487 -0.784 0.773 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.889 -0.884 0.638 0.00 0.00 +0.135 A ATOM 6 N LIG 1 2.485 -2.018 0.227 0.00 0.00 -0.220 NA ATOM 7 C LIG 1 1.686 -3.041 -0.085 0.00 0.00 +0.223 A ATOM 8 C LIG 1 -0.217 0.353 1.246 0.00 0.00 +0.017 A ATOM 9 N LIG 1 0.351 -3.046 -0.023 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -1.611 0.354 1.337 0.00 0.00 +0.046 A ENDROOT BRANCH 5 11 ATOM 11 N LIG 1 2.695 0.250 0.950 0.00 0.00 -0.284 N ATOM 12 H LIG 1 2.306 1.071 0.496 0.00 0.00 +0.155 HD BRANCH 11 13 ATOM 13 C LIG 1 4.027 0.201 1.207 0.00 0.00 +0.120 A ATOM 14 N LIG 1 4.814 1.316 1.089 0.00 0.00 -0.264 N ATOM 15 H LIG 1 4.529 2.246 0.811 0.00 0.00 +0.190 HD ATOM 16 N LIG 1 6.112 1.109 1.384 0.00 0.00 -0.177 NA ATOM 17 C LIG 1 6.151 -0.189 1.733 0.00 0.00 +0.073 A ATOM 18 C LIG 1 4.876 -0.792 1.638 0.00 0.00 +0.068 A BRANCH 17 19 ATOM 19 C LIG 1 7.432 -0.821 2.162 0.00 0.00 +0.153 C BRANCH 19 20 ATOM 20 C LIG 1 8.411 -1.019 1.013 0.00 0.00 +0.223 C ATOM 21 N LIG 1 8.592 0.115 0.238 0.00 0.00 -0.285 N ATOM 22 H LIG 1 7.960 0.887 0.455 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 9.005 -2.086 0.881 0.00 0.00 -0.275 OA BRANCH 21 24 ATOM 24 C LIG 1 9.458 0.291 -0.857 0.00 0.00 +0.036 A ATOM 25 C LIG 1 10.357 -0.675 -1.306 0.00 0.00 +0.061 A ATOM 26 C LIG 1 11.177 -0.402 -2.398 0.00 0.00 +0.125 A ATOM 27 F LIG 1 12.039 -1.334 -2.825 0.00 0.00 -0.205 F ATOM 28 C LIG 1 11.120 0.821 -3.057 0.00 0.00 +0.038 A ATOM 29 C LIG 1 10.228 1.793 -2.615 0.00 0.00 +0.005 A ATOM 30 C LIG 1 9.402 1.527 -1.519 0.00 0.00 +0.023 A ENDBRANCH 21 24 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 31 ATOM 31 O LIG 1 -3.679 -0.929 0.988 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.493 0.110 1.535 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 -4.860 1.154 0.480 0.00 0.00 +0.056 C BRANCH 33 34 ATOM 34 C LIG 1 -5.679 0.579 -0.686 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 -6.979 -0.010 -0.310 0.00 0.00 -0.300 NA BRANCH 35 36 ATOM 36 C LIG 1 -7.914 0.939 0.317 0.00 0.00 +0.084 C BRANCH 36 38 ATOM 37 C LIG 1 -9.348 3.009 0.215 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -8.384 2.114 -0.551 0.00 0.00 +0.012 C ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 -7.548 -0.731 -1.468 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 -8.794 -1.574 -1.160 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 -9.174 -2.306 -2.324 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -9.910 -2.885 -2.062 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 15