REMARK Name = BDB011727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.368 0.938 -1.408 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -1.820 0.836 -1.001 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -2.460 1.884 -0.828 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -2.385 -0.426 -0.833 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.767 -1.706 -1.165 0.00 0.00 +0.058 A ATOM 6 C LIG 1 -0.375 -2.036 -1.158 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -0.017 -3.384 -1.433 0.00 0.00 +0.025 A ATOM 8 C LIG 1 -0.938 -4.368 -1.781 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.270 -4.038 -1.859 0.00 0.00 +0.002 A ATOM 10 N LIG 1 0.719 -1.153 -0.800 0.00 0.00 -0.263 N ATOM 11 C LIG 1 2.046 -1.403 -1.226 0.00 0.00 +0.251 C ATOM 12 O LIG 1 2.371 -2.110 -2.179 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.665 -2.735 -1.557 0.00 0.00 +0.025 A ATOM 14 C LIG 1 0.400 0.185 -0.335 0.00 0.00 +0.145 C ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 3.155 -0.786 -0.452 0.00 0.00 +0.037 A ATOM 16 C LIG 1 3.181 -0.867 0.944 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.230 -0.276 1.653 0.00 0.00 +0.007 A ATOM 18 C LIG 1 5.266 0.394 0.980 0.00 0.00 -0.019 A ATOM 19 C LIG 1 5.248 0.426 -0.424 0.00 0.00 +0.007 A ATOM 20 C LIG 1 4.200 -0.161 -1.137 0.00 0.00 +0.013 A BRANCH 18 21 ATOM 21 C LIG 1 6.398 1.006 1.780 0.00 0.00 +0.141 C ATOM 22 C LIG 1 6.880 2.361 1.274 0.00 0.00 +0.043 C BRANCH 21 23 ATOM 23 O LIG 1 7.510 0.112 1.807 0.00 0.00 -0.387 OA ATOM 24 H LIG 1 7.220 -0.737 1.426 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 11 15 BRANCH 1 26 ATOM 25 C LIG 1 1.178 2.785 -2.010 0.00 0.00 +0.230 C ATOM 26 N LIG 1 -0.005 2.358 -1.458 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -0.747 3.021 -1.241 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 2.018 2.005 -2.453 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 1.361 4.317 -2.023 0.00 0.00 +0.137 C ATOM 30 C LIG 1 0.652 4.887 -3.248 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 3.465 4.420 -0.809 0.00 0.00 +0.101 C ATOM 32 N LIG 1 2.795 4.674 -2.081 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 3.225 4.073 -2.792 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 4 34 ATOM 34 C LIG 1 -3.764 -0.416 -0.279 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -3.943 -1.199 1.017 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.936 -2.218 1.173 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -4.985 -2.942 2.398 0.00 0.00 -0.016 A ATOM 38 C LIG 1 -5.925 -3.970 2.585 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -6.837 -4.289 1.585 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -6.832 -3.587 0.390 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 -8.091 -5.674 1.860 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -4.097 -2.638 3.435 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -3.177 -1.606 3.304 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -5.899 -2.565 0.191 0.00 0.00 +0.010 A ATOM 45 C LIG 1 -3.127 -0.877 2.121 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -2.218 0.147 2.034 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -2.711 1.311 2.704 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9