REMARK Name = BDB011936 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.679 1.258 -1.240 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.827 1.184 -1.424 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.513 2.205 -1.297 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.376 -0.069 -1.699 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -0.625 -1.150 -2.294 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.655 -1.607 -1.847 0.00 0.00 +0.052 A ATOM 7 C LIG 1 1.174 -2.741 -2.523 0.00 0.00 +0.025 A ATOM 8 C LIG 1 0.532 -3.370 -3.593 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -0.677 -2.885 -4.042 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.386 -1.059 -0.782 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -1.245 -1.792 -3.398 0.00 0.00 +0.025 A ATOM 12 C LIG 1 0.976 0.209 -0.171 0.00 0.00 +0.137 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 2.348 3.026 -0.679 0.00 0.00 +0.230 C ATOM 14 N LIG 1 1.047 2.611 -0.833 0.00 0.00 -0.301 N ATOM 15 H LIG 1 0.307 3.270 -0.589 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 3.306 2.281 -0.866 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 2.474 4.524 -0.305 0.00 0.00 +0.137 C ATOM 18 C LIG 1 3.861 4.813 0.265 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 1.176 6.308 0.746 0.00 0.00 +0.101 C ATOM 20 N LIG 1 1.384 4.871 0.639 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 1.608 4.489 1.559 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 -2.845 -0.190 -1.604 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 -3.377 -0.003 -0.183 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.039 -0.907 0.875 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -3.506 -0.634 2.188 0.00 0.00 -0.016 A ATOM 26 C LIG 1 -3.166 -1.480 3.257 0.00 0.00 +0.023 A ATOM 27 C LIG 1 -2.382 -2.611 3.046 0.00 0.00 +0.018 A ATOM 28 C LIG 1 -1.940 -2.922 1.771 0.00 0.00 +0.016 A ATOM 29 BR LIG 1 -1.925 -3.729 4.499 0.00 0.00 -0.050 Br ATOM 30 C LIG 1 -4.322 0.478 2.423 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -4.693 1.324 1.383 0.00 0.00 +0.046 A ATOM 32 C LIG 1 -2.270 -2.083 0.704 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -4.217 1.096 0.093 0.00 0.00 +0.125 A BRANCH 33 34 ATOM 34 O LIG 1 -4.615 1.885 -0.957 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -4.501 3.284 -0.697 0.00 0.00 +0.277 C ENDBRANCH 33 34 ENDBRANCH 22 23 ENDBRANCH 4 22 BRANCH 10 36 ATOM 36 C LIG 1 2.780 -1.453 -0.498 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 C LIG 1 2.860 -2.682 0.392 0.00 0.00 -0.030 A ATOM 38 C LIG 1 3.877 -3.627 0.186 0.00 0.00 +0.006 A ATOM 39 C LIG 1 3.988 -4.747 1.015 0.00 0.00 +0.019 A ATOM 40 C LIG 1 3.090 -4.931 2.071 0.00 0.00 +0.052 A ATOM 41 C LIG 1 2.086 -3.987 2.297 0.00 0.00 +0.019 A ATOM 42 C LIG 1 1.977 -2.869 1.467 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 3.204 -6.081 2.920 0.00 0.00 +0.099 C ATOM 44 N LIG 1 3.299 -7.014 3.604 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 10 36 TORSDOF 9