REMARK Name = BDB001282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.677 0.512 0.490 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.831 -0.358 1.204 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.927 -1.739 0.989 0.00 0.00 +0.019 A ATOM 4 C LIG 1 1.847 -2.253 0.075 0.00 0.00 +0.007 A ATOM 5 C LIG 1 2.708 -1.399 -0.624 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.614 -0.015 -0.411 0.00 0.00 +0.052 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 1.559 1.855 0.748 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 1.907 2.744 -0.312 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 0.752 5.106 0.159 0.00 0.00 -0.099 C ATOM 10 C LIG 1 1.283 4.049 -0.057 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 -1.329 6.170 0.943 0.00 0.00 +0.017 C ATOM 12 C LIG 1 0.089 6.385 0.441 0.00 0.00 +0.085 C ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 S LIG 1 -0.344 0.256 2.414 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 -1.904 -0.199 1.651 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -2.504 0.528 0.597 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -1.837 1.767 0.034 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -2.758 2.648 -0.806 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -3.515 1.799 -1.811 0.00 0.00 +0.005 C ATOM 19 C LIG 1 -4.413 0.805 -1.082 0.00 0.00 +0.039 C ATOM 20 C LIG 1 -3.724 0.061 0.044 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -4.345 -1.085 0.580 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -3.772 -1.755 1.659 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -2.557 -1.319 2.183 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 -5.554 -1.447 0.043 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 -5.762 -2.845 -0.127 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 -6.640 -3.469 0.946 0.00 0.00 +0.343 C ATOM 27 O LIG 1 -7.110 -2.935 1.937 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 -6.877 -4.779 0.711 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 -7.450 -5.049 1.461 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 30 ATOM 30 C LIG 1 3.706 -1.958 -1.611 0.00 0.00 +0.195 C BRANCH 30 31 ATOM 31 O LIG 1 4.415 -3.071 -1.070 0.00 0.00 -0.375 OA BRANCH 31 32 ATOM 32 C LIG 1 5.489 -2.702 -0.204 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 C LIG 1 6.739 -2.501 -1.006 0.00 0.00 +0.015 C ATOM 34 C LIG 1 7.473 -3.685 -1.579 0.00 0.00 +0.006 C ATOM 35 C LIG 1 8.080 -2.902 -0.448 0.00 0.00 +0.006 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 14