REMARK Name = BDB001278 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.365 -0.678 -0.922 0.00 0.00 +0.136 A ATOM 2 C LIG 1 0.245 -1.905 -1.225 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.391 -3.092 -0.837 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -1.610 -3.060 -0.154 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.222 -1.838 0.146 0.00 0.00 -0.007 A ATOM 6 C LIG 1 -1.601 -0.649 -0.262 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.209 0.493 -1.353 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 0.528 1.389 -0.279 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 -1.142 3.475 -0.277 0.00 0.00 -0.099 C ATOM 10 C LIG 1 -0.390 2.538 -0.278 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 -1.369 5.893 0.151 0.00 0.00 +0.017 C ATOM 12 C LIG 1 -2.066 4.616 -0.286 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 1.795 -2.047 -2.110 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 2.934 -1.243 -0.987 0.00 0.00 +0.016 A ATOM 15 C LIG 1 3.715 -0.136 -1.361 0.00 0.00 -0.027 A ATOM 16 C LIG 1 3.648 0.514 -2.727 0.00 0.00 +0.036 C ATOM 17 C LIG 1 5.044 0.857 -3.250 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.961 1.520 -2.218 0.00 0.00 +0.005 C ATOM 19 C LIG 1 5.324 1.714 -0.844 0.00 0.00 +0.039 C ATOM 20 C LIG 1 4.570 0.476 -0.407 0.00 0.00 -0.001 A ATOM 21 C LIG 1 4.660 -0.027 0.902 0.00 0.00 +0.125 A ATOM 22 C LIG 1 3.907 -1.147 1.250 0.00 0.00 +0.047 A ATOM 23 C LIG 1 3.060 -1.749 0.314 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 5.492 0.653 1.751 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 5.776 0.093 3.022 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 6.648 -1.152 3.011 0.00 0.00 +0.343 C ATOM 27 O LIG 1 6.441 -2.174 3.647 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 7.746 -1.036 2.237 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 8.191 -1.906 2.307 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 -3.562 -1.801 0.843 0.00 0.00 +0.266 C BRANCH 30 31 ATOM 31 O LIG 1 -4.572 -1.860 -0.162 0.00 0.00 -0.472 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.849 -1.829 0.355 0.00 0.00 +0.215 A ATOM 33 N LIG 1 -6.038 -1.770 1.690 0.00 0.00 -0.221 NA ATOM 34 C LIG 1 -7.320 -1.746 2.124 0.00 0.00 +0.127 A ATOM 35 C LIG 1 -8.427 -1.783 1.287 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -8.193 -1.837 -0.090 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -6.884 -1.864 -0.565 0.00 0.00 +0.068 A BRANCH 35 38 ATOM 38 C LIG 1 -9.806 -1.728 1.867 0.00 0.00 +0.419 C ATOM 39 F LIG 1 -10.760 -2.232 1.035 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -10.196 -0.457 2.156 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -9.921 -2.428 3.030 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 14