REMARK Name = BDB011220 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.619 -0.828 0.065 0.00 0.00 +0.055 A ATOM 2 N LIG 1 0.774 0.281 -0.025 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.470 -0.193 -0.325 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.817 0.381 -0.567 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.574 -0.881 -0.822 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.744 -2.030 -0.823 0.00 0.00 +0.253 C ATOM 7 O LIG 1 -2.002 -3.188 -1.099 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.437 -1.546 -0.469 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.867 -1.970 -0.229 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.955 -0.878 -1.170 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.862 -1.872 -0.740 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.516 -2.978 0.224 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.202 -1.825 -1.178 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.663 -0.786 -1.982 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.785 0.219 -2.357 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.341 1.520 -3.337 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.449 0.179 -1.957 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.367 1.171 0.606 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.519 0.591 1.879 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.025 1.334 2.947 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.386 2.665 2.754 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.006 3.583 4.070 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.248 3.257 1.502 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.742 2.514 0.432 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.714 -0.813 1.015 0.00 0.00 +0.218 A ATOM 26 N LIG 1 5.376 -0.731 -0.287 0.00 0.00 -0.177 NA ATOM 27 C LIG 1 4.051 -0.739 -0.573 0.00 0.00 +0.227 A ATOM 28 C LIG 1 3.043 -0.796 0.398 0.00 0.00 +0.060 A ATOM 29 C LIG 1 3.441 -0.896 1.733 0.00 0.00 +0.020 A ATOM 30 C LIG 1 4.796 -0.899 2.049 0.00 0.00 +0.068 A BRANCH 25 32 ATOM 31 C LIG 1 7.933 -0.750 0.273 0.00 0.00 +0.279 C ATOM 32 O LIG 1 7.045 -0.814 1.384 0.00 0.00 -0.480 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.657 -0.655 -1.897 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.743 -0.688 -2.815 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.089 1.698 0.162 0.00 0.00 +0.081 C ATOM 36 C LIG 1 2.202 2.219 -0.747 0.00 0.00 +0.030 C ATOM 37 C LIG 1 1.334 2.056 1.627 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6