REMARK Name = BDB050807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.233 1.414 1.488 0.00 0.00 -0.491 OA ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 4.795 0.166 -0.365 0.00 0.00 -0.030 A ATOM 3 C LIG 1 3.670 -0.694 -0.258 0.00 0.00 +0.026 A ATOM 4 C LIG 1 2.485 -0.287 0.368 0.00 0.00 +0.031 A ATOM 5 C LIG 1 1.507 -1.343 0.382 0.00 0.00 +0.020 A ATOM 6 C LIG 1 1.944 -2.491 -0.230 0.00 0.00 +0.046 A ATOM 7 C LIG 1 2.400 1.034 0.875 0.00 0.00 +0.129 A ATOM 8 C LIG 1 3.503 1.885 0.797 0.00 0.00 +0.046 A ATOM 9 S LIG 1 3.525 -2.322 -0.831 0.00 0.00 -0.096 S ATOM 10 C LIG 1 4.672 1.459 0.181 0.00 0.00 +0.008 A BRANCH 2 11 ATOM 11 C LIG 1 6.114 -0.227 -1.002 0.00 0.00 +0.079 C BRANCH 11 12 ATOM 12 C LIG 1 7.237 -0.481 0.020 0.00 0.00 +0.230 C BRANCH 12 14 ATOM 13 C LIG 1 9.585 -0.125 0.234 0.00 0.00 +0.195 C ATOM 14 O LIG 1 8.462 -0.141 -0.640 0.00 0.00 -0.368 OA ENDBRANCH 12 14 BRANCH 12 15 ATOM 15 C LIG 1 7.165 -1.938 0.519 0.00 0.00 +0.334 C ATOM 16 O LIG 1 7.905 -2.840 0.153 0.00 0.00 -0.248 OA BRANCH 15 17 ATOM 17 O LIG 1 6.214 -2.147 1.462 0.00 0.00 -0.479 OA ATOM 18 H LIG 1 5.646 -1.378 1.661 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 2 11 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 C LIG 1 0.663 2.652 1.036 0.00 0.00 +0.235 C BRANCH 19 20 ATOM 20 C LIG 1 0.223 2.640 -0.432 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 C LIG 1 -0.885 1.686 -0.704 0.00 0.00 +0.086 A ATOM 22 C LIG 1 -0.952 0.646 -1.607 0.00 0.00 +0.126 A ATOM 23 C LIG 1 -0.043 0.067 -2.612 0.00 0.00 +0.088 C ATOM 24 O LIG 1 -2.186 0.070 -1.492 0.00 0.00 -0.440 OA ATOM 25 C LIG 1 -2.817 0.803 -0.521 0.00 0.00 +0.228 A ATOM 26 N LIG 1 -2.083 1.785 -0.031 0.00 0.00 -0.214 NA BRANCH 25 27 ATOM 27 C LIG 1 -4.179 0.407 -0.175 0.00 0.00 +0.037 A ATOM 28 C LIG 1 -4.875 1.112 0.816 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -6.181 0.756 1.170 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -6.826 -0.317 0.540 0.00 0.00 -0.045 A ATOM 31 C LIG 1 -6.131 -1.023 -0.452 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -4.825 -0.665 -0.804 0.00 0.00 +0.013 A BRANCH 30 33 ATOM 33 C LIG 1 -8.243 -0.687 0.940 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -9.217 -0.532 -0.231 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -8.312 -2.100 1.524 0.00 0.00 +0.012 C ENDBRANCH 30 33 ENDBRANCH 25 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11