REMARK Name = BDB050615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.123 1.893 -1.427 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.619 1.404 -2.158 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.588 1.965 -0.163 0.00 0.00 +0.247 C ATOM 4 O LIG 1 1.205 2.419 0.798 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.801 1.461 0.026 0.00 0.00 +0.072 A ATOM 6 C LIG 1 -1.565 0.915 -1.002 0.00 0.00 +0.136 A ATOM 7 F LIG 1 -1.079 0.805 -2.249 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -2.865 0.458 -0.771 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.454 0.529 0.506 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -2.676 1.080 1.536 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.372 1.539 1.301 0.00 0.00 +0.016 A BRANCH 9 12 ATOM 12 C LIG 1 -4.888 0.018 0.726 0.00 0.00 -0.003 C ATOM 13 C LIG 1 -4.981 -1.492 0.354 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -6.420 -2.015 0.508 0.00 0.00 -0.010 C ATOM 15 C LIG 1 -6.869 -1.849 1.966 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -6.826 -0.365 2.358 0.00 0.00 -0.010 C ATOM 17 C LIG 1 -7.762 0.435 1.441 0.00 0.00 +0.007 C ATOM 18 C LIG 1 -7.317 0.280 -0.020 0.00 0.00 -0.010 C ATOM 19 C LIG 1 -7.354 -1.208 -0.408 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -5.389 0.160 2.196 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -5.880 0.809 -0.176 0.00 0.00 +0.015 C ENDBRANCH 9 12 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 2.505 2.211 -1.701 0.00 0.00 +0.143 C BRANCH 22 25 ATOM 23 C LIG 1 4.731 -0.603 -0.416 0.00 0.00 -0.046 A ATOM 24 C LIG 1 3.943 0.551 -0.483 0.00 0.00 +0.012 A ATOM 25 C LIG 1 3.357 0.965 -1.694 0.00 0.00 +0.012 A ATOM 26 C LIG 1 3.542 0.189 -2.852 0.00 0.00 +0.125 A ATOM 27 C LIG 1 4.329 -0.965 -2.785 0.00 0.00 +0.046 A ATOM 28 C LIG 1 4.920 -1.355 -1.579 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 2.909 0.638 -3.982 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 3.100 -0.107 -5.178 0.00 0.00 +0.277 C ENDBRANCH 26 29 BRANCH 23 31 ATOM 31 C LIG 1 5.363 -1.029 0.887 0.00 0.00 +0.049 C BRANCH 31 32 ATOM 32 C LIG 1 6.880 -0.792 0.938 0.00 0.00 +0.102 C BRANCH 32 34 ATOM 33 C LIG 1 8.742 0.948 0.958 0.00 0.00 +0.004 C ATOM 34 C LIG 1 7.241 0.700 1.044 0.00 0.00 +0.011 C ENDBRANCH 32 34 BRANCH 32 35 ATOM 35 C LIG 1 7.408 -1.554 2.132 0.00 0.00 +0.308 C ATOM 36 O LIG 1 7.441 -1.176 3.291 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 7.846 -2.785 1.805 0.00 0.00 -0.480 OA ATOM 38 H LIG 1 8.149 -3.162 2.658 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 1 22 TORSDOF 10