REMARK Name = BDB001273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.049 0.389 -1.257 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.812 0.746 -0.136 0.00 0.00 +0.136 A ATOM 3 C LIG 1 1.808 -0.105 0.354 0.00 0.00 +0.053 A ATOM 4 C LIG 1 2.085 -1.315 -0.293 0.00 0.00 -0.007 A ATOM 5 C LIG 1 1.356 -1.652 -1.441 0.00 0.00 +0.008 A ATOM 6 C LIG 1 0.344 -0.811 -1.914 0.00 0.00 +0.019 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 -1.257 1.431 -1.896 0.00 0.00 -0.086 S BRANCH 7 15 ATOM 8 C LIG 1 -4.847 -0.545 0.169 0.00 0.00 +0.125 A ATOM 9 C LIG 1 -4.712 -0.718 -1.219 0.00 0.00 -0.001 A ATOM 10 C LIG 1 -5.758 -1.514 -1.968 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -5.318 -1.944 -3.363 0.00 0.00 +0.005 C ATOM 12 C LIG 1 -4.725 -0.760 -4.106 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -3.473 -0.260 -3.392 0.00 0.00 +0.036 C ATOM 14 C LIG 1 -3.634 -0.092 -1.893 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -2.690 0.651 -1.144 0.00 0.00 +0.016 A ATOM 16 C LIG 1 -2.872 0.825 0.236 0.00 0.00 +0.019 A ATOM 17 C LIG 1 -3.951 0.240 0.889 0.00 0.00 +0.047 A BRANCH 8 18 ATOM 18 O LIG 1 -5.919 -1.099 0.820 0.00 0.00 -0.481 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.539 -2.270 1.544 0.00 0.00 +0.349 C BRANCH 19 21 ATOM 20 O LIG 1 -5.593 -1.004 3.660 0.00 0.00 -0.247 OA ATOM 21 C LIG 1 -5.433 -2.043 3.042 0.00 0.00 +0.343 C BRANCH 21 22 ATOM 22 O LIG 1 -5.121 -3.179 3.706 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 -5.091 -2.897 4.645 0.00 0.00 +0.295 HD ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 7 15 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 O LIG 1 0.555 1.902 0.557 0.00 0.00 -0.478 OA BRANCH 24 25 ATOM 25 C LIG 1 1.426 2.951 0.117 0.00 0.00 +0.318 C BRANCH 25 26 ATOM 26 C LIG 1 1.004 4.207 0.750 0.00 0.00 -0.056 C ATOM 27 C LIG 1 0.642 5.230 1.265 0.00 0.00 -0.061 C BRANCH 27 28 ATOM 28 C LIG 1 0.194 6.438 1.880 0.00 0.00 +0.043 A ATOM 29 C LIG 1 1.095 7.377 2.364 0.00 0.00 +0.127 A ATOM 30 N LIG 1 0.733 8.540 2.958 0.00 0.00 -0.262 NA ATOM 31 C LIG 1 -0.594 8.771 3.071 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -1.570 7.896 2.620 0.00 0.00 +0.021 A ATOM 33 C LIG 1 -1.166 6.709 2.013 0.00 0.00 +0.020 A ENDBRANCH 27 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 BRANCH 4 34 ATOM 34 C LIG 1 3.179 -2.223 0.214 0.00 0.00 +0.264 C BRANCH 34 35 ATOM 35 O LIG 1 4.371 -1.906 -0.498 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.491 -2.627 -0.192 0.00 0.00 +0.121 A ATOM 37 C LIG 1 5.589 -3.626 0.776 0.00 0.00 +0.046 A ATOM 38 C LIG 1 6.806 -4.285 0.986 0.00 0.00 +0.016 A ATOM 39 C LIG 1 7.944 -3.952 0.235 0.00 0.00 +0.055 A ATOM 40 C LIG 1 7.835 -2.954 -0.742 0.00 0.00 +0.016 A ATOM 41 C LIG 1 6.619 -2.297 -0.948 0.00 0.00 +0.046 A BRANCH 39 42 ATOM 42 C LIG 1 9.246 -4.683 0.453 0.00 0.00 +0.417 C ATOM 43 F LIG 1 9.306 -5.851 -0.243 0.00 0.00 -0.166 F ATOM 44 F LIG 1 9.456 -5.014 1.758 0.00 0.00 -0.166 F ATOM 45 F LIG 1 10.338 -3.963 0.073 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 14