REMARK Name = BDB000844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.883 -1.138 0.562 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -2.994 -1.895 -0.203 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -3.166 -1.415 -1.659 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -1.869 -1.278 -2.458 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.873 -2.368 -2.102 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.136 -2.631 -3.220 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.264 -3.326 -2.472 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.340 -2.537 -1.162 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.037 -2.057 -0.941 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.440 -1.664 0.319 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.401 -1.571 1.225 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -2.729 1.153 1.050 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -1.880 0.313 0.364 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -1.050 0.722 -0.049 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -3.552 0.750 1.867 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -2.531 2.664 0.799 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -1.476 3.161 1.695 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -0.609 2.652 1.520 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -1.742 2.927 2.655 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -2.300 4.503 -0.949 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -2.246 3.007 -0.670 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.352 -1.373 -1.270 0.00 0.00 +0.234 C ATOM 23 N LIG 1 2.702 -0.834 -0.055 0.00 0.00 -0.303 N ATOM 24 H LIG 1 2.059 -1.000 0.719 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 2.800 -0.968 -2.340 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 3.654 0.253 0.074 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 2.917 1.585 0.172 0.00 0.00 -0.023 A ATOM 28 C LIG 1 2.638 2.207 1.400 0.00 0.00 +0.006 A ATOM 29 C LIG 1 1.989 3.442 1.440 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.578 4.056 0.259 0.00 0.00 +0.000 A ATOM 31 C LIG 1 1.820 3.441 -0.966 0.00 0.00 +0.000 A ATOM 32 C LIG 1 2.486 2.216 -1.009 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.675 0.001 1.184 0.00 0.00 -0.023 A ATOM 34 C LIG 1 4.435 -0.867 2.264 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.400 -1.056 3.256 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.615 -0.377 3.192 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.868 0.494 2.137 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.907 0.683 1.141 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -4.351 -1.863 0.544 0.00 0.00 +0.020 C BRANCH 39 40 ATOM 40 C LIG 1 -5.366 -2.871 -0.004 0.00 0.00 +0.078 C BRANCH 40 41 ATOM 41 N LIG 1 -6.548 -2.917 0.848 0.00 0.00 -0.330 NA ATOM 42 H LIG 1 -7.272 -3.479 0.403 0.00 0.00 +0.118 HD ATOM 43 H LIG 1 -6.934 -1.979 0.955 0.00 0.00 +0.118 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11